lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C[C@@]1(C)C=C(C)[C@@H]2[C@@H]3[C@H](Oc4ccc(cc4)C[C@@H]4C(=O)NC(=O)[C@@H]4C(=O)[C@H]31)[C@@H]1[C@@H](C)C[C@@H](C)C[C@]12C
InChIKey: GAPPHVJLWSRLAC-VBMKUXCYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of human CD45
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 501.67, ALogP 5.15, HBA 4, HBD 1, PSA 72.47, QED 0.33
Compound (SMILES): Cl.NC[C@@H]1C[C@H]1c1c(OCCF)ccc2c1CCO2
InChIKey: WGICPLUIQIXVNT-QLSWKGBWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 251.3, ALogP 2.03, HBA 3, HBD 1, PSA 44.48, QED 0.87
Compound (SMILES): FC(F)(F)c1ccc(-c2cccnc2)c(Oc2ccc3nnc(Cl)n3n2)c1
InChIKey: FYBQDNNDFSLEQZ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at Rev-Erb alpha (unknown origin) by FRET assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 391.74, ALogP 4.65, HBA 6, HBD 0, PSA 65.2, QED 0.51
Compound (SMILES): Cc1cc(C(=O)Nc2c(Cl)ccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)c2ncnc(N)c2c1
InChIKey: UNHNDJUQODCOFA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Competitive inhibition of IRE1alpha LKR domain (Q470 to L997 residues) (unknown origin) expressed in Sf9 insect cells using mini-XBP-1 stem-loop RNA as substrate and measured every 2 mins for 50 mins by FRET assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 521.91, ALogP 4.64, HBA 6, HBD 3, PSA 127.07, QED 0.35
Compound (SMILES): C=CC(=O)Nc1cc(-c2c[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)ccc1OCCN(C)C
InChIKey: FFMBLUIQUJAMEE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibiton of EGFR L858R/T790M mutant (unknown origin) expressed in human NCI-H1975 cells assessed as reduction in EGFR induced cell viability after 96 hrs by CellTiter-Glo assay
Measurement: IC50 = 807 nM (pChEMBL 6.090000152587891)
Descriptors: MW 584.08, ALogP 6.06, HBA 8, HBD 3, PSA 117.29, QED 0.15
Compound (SMILES): Cc1cc(=O)n(-c2ccccc2Cl)nc1C(=O)Nc1ccc(Oc2ccnc(NC(=O)C3CC3)c2)c(F)c1
InChIKey: NGHXPEJWAHVOJC-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 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 533.95, ALogP 5.12, HBA 7, HBD 2, PSA 115.21, QED 0.34
Compound (SMILES): O=C(O)C1CN(Cc2ccc3c(c2)OCc2c-3noc2-c2noc(-c3ccccc3)c2C(F)(F)F)C1
InChIKey: KTAXQQZMZFFGQE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgamma-S binding measured after 45 mins by liquid scintillation counting method
Measurement: EC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 497.43, ALogP 5.09, HBA 7, HBD 1, PSA 101.83, QED 0.41
Compound (SMILES): COCCN1CC[C@H](NC(=O)c2cc(-c3ccc(F)cc3F)on2)[C@@H](C(=O)NC2(c3ncccn3)CC2)C1
InChIKey: PIQMJKKBIXUIDS-ICSRJNTNSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL12-alpha induced response pre-incubated for 15 mins before CXCL12-alpha addition and measured after 24 hrs
Measurement: IC50 = 49.2 nM (pChEMBL 7.309999942779541)
Descriptors: MW 526.54, ALogP 2.28, HBA 8, HBD 2, PSA 122.48, QED 0.44
Compound (SMILES): O=c1c2c(F)cccc2nc([C@@H]2CC3(CC3)CN2c2ncnc3[nH]cnc23)n1Cc1ccccc1
InChIKey: TXMHKVZADMYDBX-IBGZPJMESA-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 = 813 nM (pChEMBL 6.090000152587891)
Descriptors: MW 467.51, ALogP 3.98, HBA 7, HBD 1, PSA 92.59, QED 0.43
Compound (SMILES): COC(=O)c1ccc(-c2cccc(C3N(C(=O)OC(C)(C)C)CCC34C(=O)Nc3ccccc34)c2)cc1S(C)(=O)=O
InChIKey: CSIIUZYJPVSIJG-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha/LXRalpha expressed in HEK293 cells measured after 20 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 0.708 nM (pChEMBL 9.149999618530273)
Descriptors: MW 576.67, ALogP 5.12, HBA 7, HBD 1, PSA 119.08, QED 0.43
Compound (SMILES): Cc1ccc(SC[C@@H]2[C@@H](O)[C@H]3[C@H](C(=O)O)[C@H]3[C@]2(N)C(=O)O)cc1C.Cl
InChIKey: ITFXZZZIDRFIPI-BYRSKMSESA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Antagonist activity at human recombinant mGlu2 receptor stably expressed in golden hamster AV12 cells co-expressing rat EAAT1 assessed as reduction in DCG IV-induced inhibition of forskolin-stimulated cAMP accumulation preincubated for 20 mins followed by incubation with cAMP-d2 conjugate and anti-cAMP cryptate for 1 hr by HTRF assay
Measurement: IC50 = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 351.42, ALogP 1.12, HBA 5, HBD 4, PSA 120.85, QED 0.59
Compound (SMILES): Cc1cc(OC2CCC3(CCCCC3)CC2)c(CN2CCC(C(=O)O)CC2)c2ccccc12
InChIKey: ROJRANSXNXTFFX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Antagonist activity at recombinant human S1P5 receptor expressed in Chem-1 cells assessed as EC80 S1P-induced calcium flux measured for 180 secs by FLIPR assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 449.64, ALogP 6.72, HBA 3, HBD 1, PSA 49.77, QED 0.55
Compound (SMILES): CC(C)(C)NC(=O)CC[C@H](NC(=O)N1CCC(C(=O)Nc2ccccc2)CC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Cl
InChIKey: BXNWHJCVSFEGQU-LQJZCPKCSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 338.2 nM (pChEMBL 6.46999979019165)
Descriptors: MW 717.31, ALogP 5.2, HBA 5, HBD 5, PSA 148.74, QED 0.16
Compound (SMILES): c1csc(SSC2CCCC2)n1
InChIKey: UOKZQLQJUYGSKY-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 217.38, ALogP 3.83, HBA 4, HBD 0, PSA 12.89, QED 0.71
Compound (SMILES): COc1cc(/C=c2\sc3nc4ccc([N+](=O)[O-])cc4n3c2=O)cc(OC)c1OC
InChIKey: QQEQASSUQRJVGY-PXNMLYILSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human topoisomerase-1 beta incubated for 2 hrs by ELISA
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 413.41, ALogP 2.39, HBA 9, HBD 0, PSA 105.2, QED 0.37
Compound (SMILES): O=C(NCCO)c1cccc2c1CCN2c1nncc(Cc2cc(F)cc(C(F)(F)F)c2)c1Cl
InChIKey: WSGUFHCPRQRZEA-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in HEK293 cells assessed as increase in cAMP levels incubated for 15 mins by Glosensor cAMP assay
Measurement: EC50 = 565 nM (pChEMBL 6.25)
Descriptors: MW 494.88, ALogP 4.3, HBA 5, HBD 2, PSA 78.35, QED 0.5
Compound (SMILES): CN(C)Cc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccc(F)c6)cncc5[nH]4)c3n2)c1
InChIKey: ZIYYMOKJYCWIDW-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 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 464.51, ALogP 4.83, HBA 6, HBD 2, PSA 99.27, QED 0.38
Compound (SMILES): C[C@@H](Oc1nc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: OUNTTYYPPFOKFB-LLVKDONJSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin) by alphascreen assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 451.33, ALogP 4.43, HBA 7, HBD 2, PSA 90.88, QED 0.56
Compound (SMILES): O=C1NC(=O)/C(=C/C(c2ccc(-c3ccc4cccc(F)c4c3)[nH]c2=O)C2CCCCC2)O1
InChIKey: RLHWDWIGTXQJCD-UCQKPKSFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]-PGE2 from human EP3 expressed in Chem-1 cell membranes incubated for 2 hrs by TopCount scintillation plate reader analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 446.48, ALogP 5.15, HBA 4, HBD 2, PSA 88.26, QED 0.54
Compound (SMILES): CC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(OC6CC6)ccn5)cc4F)c4c(N)nccn34)C2)COC1
InChIKey: SDFINNXRAFPGPH-LJQANCHMSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of recombinant full length BTK (unknown origin) baculovirus infected Sf9 cells using biotinylated EQEDEPEGDYFEWLE-NH2 peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 120 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 585.64, ALogP 4.05, HBA 9, HBD 2, PSA 136.97, QED 0.33
Compound (SMILES): COc1ccc2c3c([nH]c2c1)[C@H]1N(CC3)C(=O)c2c(OC)cccc2N1C
InChIKey: WNMIZGXEPWFQCU-HXUWFJFHSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5A1 (535-860 residues) expressed in Escherichia coli BL21 incubated for 15 mins using [3H]-cGMP as substrate by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.42, ALogP 3.33, HBA 4, HBD 1, PSA 57.8, QED 0.76
Compound (SMILES): FC(F)(F)c1cc(Nc2ccc(-n3cnc(Cl)c3)nc2)nc2c1ncn2C1CC1
InChIKey: DYUFJVHWJYWILF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 419.8, ALogP 4.76, HBA 7, HBD 1, PSA 73.45, QED 0.52
Compound (SMILES): COc1ccccc1Sc1c[nH]c2ccc(F)cc12
InChIKey: UZESMXPZLJXGLL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 incubated for 60 mins in presence of L-tryptophan by HPLC analysis
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 273.33, ALogP 4.47, HBA 2, HBD 1, PSA 25.02, QED 0.76
Compound (SMILES): OC[C@@H]1[C@H](O)[C@H](O)[C@]2(O)CC[C@H]1N2
InChIKey: NLSPHUUFXPUPJJ-GWVFRZDISA-N
Target: Galactocerebrosidase (SINGLE PROTEIN), Mus musculus
UniProt: P54818
Assay: Inhibition of mouse N-terminal His6-tagged GALC expressed in HEK293T cells using p-nitrophenyl-beta-D-galactopyranoside as substrate
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 189.21, ALogP -2.23, HBA 5, HBD 5, PSA 92.95, QED 0.32
Compound (SMILES): COCCN(C)[C@H]1CC[C@H](Nc2ncc3cc(-c4ccc(NS(=O)(=O)Cc5ccc(F)cc5)c(F)c4)c(=O)n(C(C)C)c3n2)CC1
InChIKey: JBQNRMBKELRISE-MCZWQBSQSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of human His-tagged IRE1alpha expressed in Sf9 insect cells preincubated for 1 hr followed by Alexa fluor 647-labeled probe addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 654.78, ALogP 5.56, HBA 9, HBD 2, PSA 118.45, QED 0.2
Compound (SMILES): CCOc1ccc(S(=O)(=O)NC(=O)CN(c2cccc3c2CCN3C(C(=O)NS(=O)(=O)c2ccc(C)cc2OC)c2cccc(OC)c2)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: WJXZWHTUIPKIHD-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 893.03, ALogP 4.73, HBA 13, HBD 2, PSA 204.02, QED 0.13
Compound (SMILES): O=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccccc6F)nccc5[nH]4)c3c2)c1)C1CCCC1
InChIKey: XGSPOGHKPCDFAJ-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 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 516.58, ALogP 7.1, HBA 4, HBD 3, PSA 99.35, QED 0.23
Compound (SMILES): CC(=O)N1C[C@@H]2[C@H](C1)[C@H]2n1c(C)nc2ccc(-c3ccncc3)nc21
InChIKey: GFLHXWBLZYUGTM-HWWDLCQESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to DYRK1A (unknown origin)
Measurement: Kd = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 333.4, ALogP 2.45, HBA 5, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): O=C(NCCc1c[nH]cn1)C1CC(=O)N(c2n[nH]c3ccccc23)C1
InChIKey: WWPHFXOMYQJGGF-UHFFFAOYSA-N
Target: Pituitary adenylate cyclase-activating polypeptide type I receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41586
Assay: Antagonist activity at PAC1 receptor (unknown origin) expressed in CHO cells assessed as inhibition of PACAP-induced inhibition of CREB phosphorylation preincubated for 30 mins followed by PACAP stimulation and measured after 30 mins by Western blot analysis
Measurement: IC50 = 0.182 nM (pChEMBL 9.739999771118164)
Descriptors: MW 338.37, ALogP 1, HBA 4, HBD 3, PSA 106.77, QED 0.64
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3F)ccnc2cc1OCC(C)C
InChIKey: FRBWWFCMPFPUEW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 522.58, ALogP 7.14, HBA 7, HBD 2, PSA 107.74, QED 0.25
Compound (SMILES): CC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: RLOPUNZULYGARB-QKQPYGHQSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 1098.33
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)C(=O)N1CCC(c2cccc(Cl)c2Cl)CC1
InChIKey: NOBOQNBNCLXBQZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human SKOV3 cells
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 412.7, ALogP 4.39, HBA 3, HBD 1, PSA 62.3, QED 0.74
Compound (SMILES): Cc1cc(Nc2ccc(CC#N)cc2)nc(-c2ccccc2)n1
InChIKey: IWHRIAMDEODAMD-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells co-expressing GFP preincubated for 30 mins followed by Hoechst 33342 addition and measured every 60 sec for 120 mins by fluorescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 300.37, ALogP 4.26, HBA 4, HBD 1, PSA 61.6, QED 0.78
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2C[C@H](F)CN2C(=O)[C@H](CC(=O)O)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O
InChIKey: SSLASVOSWQTHGN-OYFUIKIGSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 18383 nM (pChEMBL 4.739999771118164)
Descriptors: MW 728.68, ALogP -3.73, HBA 11, HBD 8, PSA 306.22, QED 0.11
Compound (SMILES): O=C(Nc1c[nH]nc1-c1ccccc1OC(F)F)c1cnn2cccnc12
InChIKey: UFPVUPXQPQTRLH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (854 to 1154 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 370.32, ALogP 2.97, HBA 6, HBD 2, PSA 97.2, QED 0.56
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1c(OCC2CC2)ccc2occc12
InChIKey: HMLRTUGCQZRYDU-YLAFAASESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 257.33, ALogP 3.28, HBA 3, HBD 1, PSA 48.39, QED 0.89
Compound (SMILES): COc1cc(CNC2CCN(Cc3ccccc3)C2)cc(OC)c1OC
InChIKey: SYXPKAXGFWBJTP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's method
Measurement: IC50 = 3125 nM (pChEMBL 5.5)
Descriptors: MW 356.47, ALogP 3.08, HBA 5, HBD 1, PSA 42.96, QED 0.79
Compound (SMILES): COc1ccc(-n2nc(-c3ccc4nonc4c3)c3cc(-c4ccc(C(=O)O)cc4)cnc32)cc1
InChIKey: WTUYTXMPHPDRMM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant SHP2 (262 to 532 amino acids) (unknown origin) incubated for 1 hr using 20 uM DiFMUP by DiFMUP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.45, ALogP 5, HBA 8, HBD 1, PSA 116.16, QED 0.38
Compound (SMILES): Nc1ccc(-c2cccc(C(=O)Nc3ccc4nc(N5CCOCC5)oc4n3)n2)cn1
InChIKey: HIDYWAGOMSFXRB-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human THP-1 cells assessed as inhibition of LTA-induced TNF-alpha production preincubated for 60 mins followed by LTA stimulation and measured after 5 hrs by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 417.43, ALogP 2.35, HBA 9, HBD 2, PSA 132.29, QED 0.51
Compound (SMILES): CC[C@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2CCOC[C@H]2C)n1
InChIKey: OJZHUKKBXRODNV-OLZOCXBDSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant human N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system measured after 60 mins by LanthaScreen TR-FRET assay relative to control
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 435.48, ALogP 2.29, HBA 9, HBD 1, PSA 102.52, QED 0.76
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1COC(=O)c2ccccc2CSC[C@H](C(=O)N(C)C)NC1=O
InChIKey: URYMNBQTISFUDY-QRVBRYPASA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 Kelch domain (321 to 609 residues) (unknown origin) assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 490.58, ALogP 0.16, HBA 7, HBD 2, PSA 125.12, QED 0.58
Compound (SMILES): COc1ccc(F)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1
InChIKey: UDMHTWIABKKSAM-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells incubated for 60 mins by FLIPR based Ca2+ mobilization assay
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 427.52, ALogP 5.1, HBA 4, HBD 1, PSA 59, QED 0.6
Compound (SMILES): CNC(=O)c1nn(C)c2ccc(Nc3nccc(-c4cc(CN(C)C)n(C)n4)n3)cc12
InChIKey: PQZMFSCYCVLYQR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant full length SYK (unknown origin) by biochemical Omnia assay
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 419.49, ALogP 1.93, HBA 9, HBD 2, PSA 105.79, QED 0.49
Compound (SMILES): CNc1cc(C)nc(Nc2ccc(OC)c(C3=CCN(C4CCC4)CCC3)c2)n1
InChIKey: SSCBEYUZBRDCJQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition G9a (unknown origin)
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 393.54, ALogP 4.61, HBA 6, HBD 2, PSA 62.31, QED 0.75
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CCN(C/C=C/C(=O)NCCN2CCCCC2)C3)nc1-c1cnn(C(C)C)c1
InChIKey: KPOGQKLMDVMRPR-BQYQJAHWSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET-2 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 542.73, ALogP 4.49, HBA 8, HBD 2, PSA 91.21, QED 0.36
Compound (SMILES): CO[C@@]12CC[C@H](N[C@H](Cc3ccccc3)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: SILMEZJWWQTRJT-MMUDNFAGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes incubated for 45 mins by liquid scintillation counting method
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 464.56, ALogP 2.48, HBA 6, HBD 3, PSA 91.26, QED 0.61
Compound (SMILES): CCCCCN(C)Cc1cc(C(=O)O)ccc1NC(=O)c1cc2cc(F)cc(NC)c2[nH]c1=O
InChIKey: AMZRICVWDUXVKG-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 468.53, ALogP 4.28, HBA 5, HBD 4, PSA 114.53, QED 0.33
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)C(=O)N1CCC(c2ccnc(C(F)(F)F)c2Cl)CC1
InChIKey: UJDOVTBKENFSPN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human SKOV3 cells
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 447.24, ALogP 4.15, HBA 4, HBD 1, PSA 75.19, QED 0.7
Compound (SMILES): Cc1[nH]c2ccccc2c1[C@@H]1c2ccccc2C(=O)N1CCC(=O)N1CCN(c2ccccn2)CC1
InChIKey: YRWPGCHFSRJSMB-NDEPHWFRSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 479.58, ALogP 4.16, HBA 4, HBD 1, PSA 72.54, QED 0.47
Compound (SMILES): O=c1c2ccccc2oc2ccc(O[C@H]3CC[C@H](C(=O)O)CC3)cc12
InChIKey: NEAPRUOOAMACBC-JOCQHMNTSA-N
Target: Long-chain-fatty-acid--CoA ligase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P41216
Assay: Inhibition of recombinant mouse ACSL1 assessed as reduction in acetyl-coA prodution incubated for 90 mins in presence of Coenzyme A, ATP and MgCl2 by MALDI-TOF MS analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 338.36, ALogP 3.97, HBA 4, HBD 1, PSA 76.74, QED 0.73
Compound (SMILES): O=C(O)C(=O)Nc1nc(Oc2ccccc2)sc1C(=O)Nc1ccc(-c2ccccc2)cc1
InChIKey: AVPPSAVKCXREBE-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of recombinant human N-terminal His-tagged Pin1 expressed in Escherichia coli BL21 using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate incubated for 10 mins followed by substrate addition and measured for 90 sec by spectrophotometry
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 459.48, ALogP 4.88, HBA 6, HBD 3, PSA 117.62, QED 0.35
Compound (SMILES): CN(CC#Cc1cnc(C(=O)NCC(=O)O)c(O)c1)c1ccccc1
InChIKey: FMLMAZYUTBIGMZ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FITC-HIF1alpha (556 to 574 residues) binding to PHD2 (181 to 426 residues) (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 339.35, ALogP 1.09, HBA 5, HBD 3, PSA 102.76, QED 0.7
Compound (SMILES): CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC/C(=N\Nc5cccc(F)c5)C(C)(C)[C@@H]4CC[C@]23C)O1
InChIKey: KHHHUVIEQILSIP-AUYNSLCPSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells co-transfected with luciferase reporter plasmid containing six copies of HREs and pRL-CMV vector assessed as reduction in luciferase activity incubated for 24 hrs under hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 566.85, ALogP 8.99, HBA 4, HBD 2, PSA 53.85, QED 0.36
Compound (SMILES): Cn1cc(-c2ccc3cn[nH]c3c2)ccc1=O
InChIKey: VVRIPXILGSWBMD-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant human full-length N-terminal GST-fused MNK1 (1 to 424 residues) expressed in baculovirus expression system using GRSRSRSRSR as substrate measured after 2 hrs by ADP-glo luminescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 225.25, ALogP 1.93, HBA 3, HBD 1, PSA 50.68, QED 0.69
Compound (SMILES): O=c1cc(OCCCCCCn2cc(COn3nnc4ccccc43)nn2)c2ccccc2o1
InChIKey: DBHSKYXKEJILEK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 460.49, ALogP 3.4, HBA 10, HBD 0, PSA 110.09, QED 0.22
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2ccccc2[nH]1)c1ccc(Cl)c(C)c1
InChIKey: DFCJVBCNEVSAMT-ULSYIEMISA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of estrogen receptor degradation in human MCF7 cells
Measurement: IC50 = 1389 nM (pChEMBL 5.860000133514404)
Descriptors: MW 441.96, ALogP 7.6, HBA 1, HBD 2, PSA 53.09, QED 0.24
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(N2CCCC2c2ccccc2)c1=O
InChIKey: CNIWKOPDHCQHDR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 414.51, ALogP 3.77, HBA 5, HBD 1, PSA 67.23, QED 0.69
Compound (SMILES): Cn1cc(-c2ccccc2Oc2ccccc2)c2cc(C(=O)NCCCCCCC(=O)Nc3ccccc3N)[nH]c2c1=O
InChIKey: LTIUMESBJKPDGG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by fluorescence based assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 577.69, ALogP 6.23, HBA 6, HBD 4, PSA 131.24, QED 0.1
Compound (SMILES): Cn1c(=O)c2c(ncn2CCCOc2ccc(-c3nnn[nH]3)cc2)n(C)c1=O
InChIKey: QQZUWNNBUMQJFP-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A expressed in Sf9 cells using cAMP as substrate after 3 hrs by IMAP TR-FRET assay
Measurement: IC50 = 5.83 nM (pChEMBL 8.229999542236328)
Descriptors: MW 382.38, ALogP 0.08, HBA 10, HBD 1, PSA 125.51, QED 0.47
Compound (SMILES): Clc1cnc2[nH]c(-c3ccccc3)nc2c1OCC1CCNCC1
InChIKey: GEPFLLHAZSDDEX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 342.83, ALogP 3.66, HBA 4, HBD 2, PSA 62.83, QED 0.76
Compound (SMILES): Cc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4cccc(C(F)(F)F)c4)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1
InChIKey: BGCWGYWXJCZLKO-UHFKCPIBSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP accumulation
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 555.04, ALogP 7.07, HBA 4, HBD 1, PSA 47.94, QED 0.37
Compound (SMILES): C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)CC1=C[C@@]3(O)C(F)(F)F
InChIKey: SKKRJIZEQTTZMZ-MQMFZEHDSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Agonist activity at Go2-q-coupled human EBI2 expressed in COS7 cell membranes assessed as stimulation of [35S]GTPgammaS binding preincubated for 20 mins followed by [35S]GTPgammaS addition and measured after 1 hr by scintillation counting analysis
Measurement: EC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 486.66, ALogP 6.41, HBA 3, HBD 3, PSA 60.69, QED 0.39
Compound (SMILES): CNc1cc(-c2cn[nH]c2)c2cc(C#CC(C)(O)c3nccs3)ccc2n1
InChIKey: QITXWJQLOMDHOW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant N-terminal GST-fused human NIK (319 to 947 residues) expressed in baculovirus expression system incubated for 120 mins in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 375.46, ALogP 3.38, HBA 6, HBD 3, PSA 86.72, QED 0.48
Compound (SMILES): COc1ccc(-c2ccc(C(C)=O)cc2)n2nc(C3CC3)nc12
InChIKey: JBPJCYUXAZIWTQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain using cAMP and FAM-conjugated cAMP by IMAP FRET progressive binding assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 307.35, ALogP 3.48, HBA 5, HBD 0, PSA 56.49, QED 0.69
Compound (SMILES): C[C@H](NCc1ccc(OCCCCN2CCN(c3cccc4c3ccn4S(=O)(=O)c3ccccc3)CC2)cc1)C(N)=O
InChIKey: SVELHUXCRMCBJR-VWLOTQADSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cells measured after 1 hr by microbeta plate reader method
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 589.76, ALogP 3.82, HBA 8, HBD 2, PSA 109.9, QED 0.23
Compound (SMILES): COc1ccc2c(c1)C(C1=C[C@H](C)N(C)CC1)=Nc1cc(Cl)ccc1N2
InChIKey: ZWNNGKIBLRYSNC-ZDUSSCGKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 367.88, ALogP 5.18, HBA 4, HBD 1, PSA 36.86, QED 0.79
Compound (SMILES): COc1ccc(-c2cccc3c2oc(=O)n3CC(=O)O)c(OC)c1
InChIKey: UVYQIZKGQRBFTN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens ALR2 assessed as reduction in NADPH oxidation using D,L-glyceraldehyde and NADPH as substrate preincubated for 10 mins followed by substrate addition and measured for 4 mins by spectrophotometric analysis
Measurement: IC50 = 85.5 nM (pChEMBL 7.070000171661377)
Descriptors: MW 329.31, ALogP 2.36, HBA 6, HBD 1, PSA 90.9, QED 0.77
Compound (SMILES): Cc1cccc2c1c(=O)n(C[C@H]1CC[C@H](C(=O)Nc3ccnnc3)CC1)c(=O)n2Cc1cccc(C(F)(F)F)c1C#N
InChIKey: XLMMDZKMFSPWBN-MXVIHJGJSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 incubated for 1 to 2 hrs by fluorescence polarization assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 576.58, ALogP 4.65, HBA 8, HBD 1, PSA 122.67, QED 0.36
Compound (SMILES): COc1ccc(Nc2cc(C)nc(-c3ccccc3)n2)cc1C(F)(F)F
InChIKey: OXAJNGNEEZUPQQ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells co-expressing GFP preincubated for 30 mins followed by Hoechst 33342 addition and measured every 60 sec for 120 mins by fluorescence assay
Measurement: IC50 = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 359.35, ALogP 5.22, HBA 4, HBD 1, PSA 47.04, QED 0.69
Compound (SMILES): CNc1nc(Nc2ccc(-n3cnc(C)n3)c(OC)c2)nc2c1/C(=N/O)C[C@H]2c1ccc(F)cc1
InChIKey: IPNFBSNZTPJANP-ZMFPSQLTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase (unknown origin) assessed as inhibition of amyloid beta (1 to 42 residues) production
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 474.5, ALogP 4.01, HBA 10, HBD 3, PSA 122.37, QED 0.28
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NCC(F)F)C[C@H]12
InChIKey: BSCDUXJFTLEDRY-RKQMVLKSSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 388.76, ALogP -0.27, HBA 8, HBD 4, PSA 139.18, QED 0.53
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)/C(C#N)=C/c2cccs2)cc1
InChIKey: UEXDVPPHNXDTJM-TYHBVVQBSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at SNAP-tagged human GHSR expressed in HEK293 cells assessed as inhibition of ghrelin-induced IP1 response measured after 30 mins by HTRF assay
Measurement: EC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 669.81, ALogP 5.79, HBA 8, HBD 3, PSA 137.72, QED 0.1
Compound (SMILES): O=C(NCc1ccc(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1)C1=CC2C=CC1CC2
InChIKey: JGNGRXWZPWZGGS-ZGPWSGRESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Irreversible agonist activity at human adenosine A1 receptor expressed in Flp-In-CHO cells assessed as stimulation of ERK1/2 phosphorylation incubated for 5 mins
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 504.55, ALogP 1.32, HBA 10, HBD 5, PSA 154.65, QED 0.3
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ncn(CC(=O)NCc3ccc4c(N)nccc4c3)n2)cc1
InChIKey: XJFNVUPGNZEXOI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of recombinant human N-terminal GST-tagged DOT1L (1 to 420 residues) expressed in Escherichia coli BL21 (DE3) using histone as substrate incubated for 1 hr by MTase-glo based luminescence assay
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 457.54, ALogP 3.27, HBA 7, HBD 3, PSA 127.82, QED 0.41
Compound (SMILES): FC(F)(F)c1ccc2[nH]c(-c3c(Cl)cc(-c4cn[nH]c4)cc3Cl)nc2c1
InChIKey: ZIKYUANMKZISMZ-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 assessed as inhibition of agonist-induced cAMP accumulation by cAMP assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 397.19, ALogP 5.95, HBA 2, HBD 2, PSA 57.36, QED 0.44
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
InChIKey: JSSCNZPSTNWIJL-LMINYZSWSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 3628.12
Compound (SMILES): Cc1cc(Nc2cncc(N)n2)c(=O)n2c1C(=O)NC21CCCCC1
InChIKey: GXQXPEWAKVLKPV-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant human N-terminal GST-tagged MNK2 (1 to 465 residues) expressed in baculovirus expression system using TATKSGSTTKNR as substrate preincubated for 10 mins followed by ATP addition and measured after 40 mins by luminescence based assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 340.39, ALogP 1.63, HBA 7, HBD 3, PSA 114.93, QED 0.77
Compound (SMILES): O=S1(=O)CCc2c(CN(CCO)Cc3ccccc3)nn(-c3ccccc3Cl)c2O1
InChIKey: ZNSMTINFLNFPNK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by addition of substrate and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 447.94, ALogP 2.78, HBA 7, HBD 1, PSA 84.66, QED 0.56
Compound (SMILES): Cc1c(OC(N)=O)c(=O)ccn1-c1ccccc1
InChIKey: MRDSOZQOODVXCD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 48800 nM (pChEMBL 4.309999942779541)
Descriptors: MW 244.25, ALogP 1.6, HBA 4, HBD 1, PSA 74.32, QED 0.87
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)COc1ccc2ccccc2c1)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: AWESKBBRYFJONE-LJADHVKFSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 884.01, ALogP -1.5, HBA 10, HBD 11, PSA 347.13, QED 0.03
Compound (SMILES): CCOC(=O)c1cnc2c(OC)cccc2c1N1CCN(c2ccccc2OC(F)(F)F)CC1
InChIKey: ZPTDVPXWVUZVAA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galpha15 assessed as reduction in calcium mobilization incubated for 142 secs prior to glutamate addition and after 120 secs treated with L-AP4 and measured after 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 475.47, ALogP 4.65, HBA 7, HBD 0, PSA 64.13, QED 0.48
Compound (SMILES): O=C(O)c1cccc(CN2CCC(Nc3cnnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)c1
InChIKey: ZXOXMKJRLZQGJE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in HEK293 cells assessed as forskolin-stimulated cAMP accumulation measured after 30 mins by HTRF assay
Measurement: EC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 597.55, ALogP 7.89, HBA 5, HBD 2, PSA 78.35, QED 0.18
Compound (SMILES): Cc1ccccc1NC(=O)CCC(=O)OCCCCCCSc1ccc([N+](=O)[O-])c2nonc12
InChIKey: WUJVTMVDVOILKL-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GSTP1-1 (unknown origin) using reduced GSH and CDNB as substrate incubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 486.55, ALogP 5.05, HBA 9, HBD 1, PSA 137.46, QED 0.12
Compound (SMILES): CC(C)(c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1)c1cc(F)c(OCCCl)c(Cl)c1
InChIKey: CUYNHXWHGKQBFJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of AR in human LNCAP cells transfected with PSA reporter gene assessed as inhibition of R1881-induced PSA luciferase activity pretreated for 1 hr followed by R1881 addition and measured after 24 hrs by luciferase assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 528.43, ALogP 5.16, HBA 6, HBD 1, PSA 90.41, QED 0.37
Compound (SMILES): CCOC(=O)c1cnc2c(OC)cccc2c1N1CCN(c2nccnc2OC)CC1
InChIKey: JJWGQRKGTSJHOH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galpha15 assessed as reduction in calcium mobilization incubated for 142 secs prior to glutamate addition and after 120 secs treated with L-AP4 and measured after 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 423.47, ALogP 2.55, HBA 9, HBD 0, PSA 89.91, QED 0.55
Compound (SMILES): CNS(=O)(=O)N1CCC(Nc2ncc3ccc(=O)n([C@@H]4CCC[C@@]4(C)O)c3n2)CC1
InChIKey: ZNFRYRAIFLCMAF-DNVCBOLYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: CDK2/Cyclin E1 Mobility Shift Assay: The purpose of the CDK2/Cyclin E1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) of small molecule inhibitors by using a fluorescence-based microfluidic mobility shift assay. CDK2/Cyclin E1 catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide FL-Peptide-18 (5-FAM-QSPKKG-CONH2) (SEQ ID NO:1). (CPC Scientific, Sunnyvale, Calif.). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product are measured and the ratio of these values is used to generate % conversion of substrate to product by the LabChip EZ Reader. Wild-type full length CDK2/wild-type full length Cyclin E1 enzyme complex was produced in-house (baculoviral expression, LJIC-2080/LJIC-2103) and phosphorylated by CDK7/Cyclin H1/Mat1 enzyme complex with CDK2:CDK7 ratio of 50:1 (concentration mg/mL) in the presence of 10 mM MgCl2 and 5 mM ATP at room temperature for one hour. Typical reaction solutions (50 μL final reaction volume) contained 2% DMSO (± inhibitor), 4 mM MgCl2, 1 mM DTT, 150 μM ATP (ATP Km=67.4 μM), 0.005% Tween-20, 3 μM FL-Peptide-18, and 0.36 nM (catalytically competent active site) phosphorylated wild-type full length CDK2/Cyclin E1 enzyme complex in 25 mM HEPES buffer at pH 7.15. The assay was initiated with the addition of ATP, following a fifteen minutes pre-incubation of enzyme and inhibitor at room temperature in the reaction mixture. The reaction was stopped after 45 minutes at room temperature by the addition of 50 μL of 80 mM EDTA, pH 7.5. The Ki value was determined from the fit of the data to the Morrison tight-binding competitive inhibition equation with the enzyme concentration as a variable.
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 436.54, ALogP 0.61, HBA 8, HBD 3, PSA 129.45, QED 0.63
Compound (SMILES): Clc1ccc(OCCOc2nc3ccccc3s2)c(Cl)c1
InChIKey: UBAVXTRAXHAAKL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 340.23, ALogP 5.06, HBA 4, HBD 0, PSA 31.35, QED 0.61
Compound (SMILES): Cc1cc(-c2nc(C(=O)Nc3cc4oc(N5CCOCC5)nc4nc3N3CC[C@@H](F)C3)co2)ccn1
InChIKey: RCABGOFXFXVFSM-MRXNPFEDSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length N-terminal His6-tagged human IRAK4 expressed in baculovirus infected sf9 cells using biotinylated histone H3 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 493.5, ALogP 3.22, HBA 10, HBD 1, PSA 122.65, QED 0.44
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCc2ccc(-c3ncnc4[nH]ccc34)cc2C(N)=O)cc1
InChIKey: SWPHAXOFCBWDRJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged BTK expressed in baculovirus infected Sf21 insect cells using fluorescein-labeled polyGAT peptide substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 427.51, ALogP 3.95, HBA 4, HBD 3, PSA 113.76, QED 0.45
Compound (SMILES): COc1ncc(NC(=O)Nc2cnc3cc(Cl)nn3c2N2CCOCC2(C)C)cc1Cl
InChIKey: QHXPSNPDNZTXPH-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Allosteric inhibition of MALT1 in human OCI-LY3 cells assessed as reduction in BCL10 cleavage measured after 24 hrs by ELISA
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 466.33, ALogP 3.7, HBA 8, HBD 2, PSA 105.91, QED 0.6
Compound (SMILES): CC(=O)Nc1cc(Nc2ccc(F)c(OC(F)(F)F)c2)c2cc(C(=O)O)[nH]c2c1
InChIKey: LOVKCUUBJNRLCF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 411.31, ALogP 4.61, HBA 4, HBD 4, PSA 103.45, QED 0.46
Compound (SMILES): CN1CCNC(=O)COc2ccc(F)cc2C(=O)N2CCCC[C@H]2c2cc3nc(C4CNC4)cc1n3n2
InChIKey: GKKHEDBJSODSRQ-NRFANRHFSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P03420
Assay: Inhibition of F protein in Respiratory syncytial virus A2 infected in HepG2 cells assessed as reduction in virus-induced cytopathic effect incubated for 4 days by XTT assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 507.57, ALogP 1.87, HBA 8, HBD 2, PSA 104.1, QED 0.52
Compound (SMILES): Cc1ccc(C(Nc2ccccc2)c2oc(CO)cc(=O)c2O)cc1
InChIKey: VGIVSUKBUYTEOB-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Inhibition of CPM binding to N-terminal His6-tagged human TEAD4 (217 to 434 residues) expressed in Escherichia coli BL21-CodonPlus (DE3)-RIPL cells preincubated for 10 mins followed by CPM addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 337.38, ALogP 3.35, HBA 5, HBD 3, PSA 82.7, QED 0.66
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C12C(=O)Nc1ccc(S(=O)(=O)N3CCCCC3)cc12
InChIKey: PRHZFCFIIIGCDW-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pBR322 DNA as substrate incubated for 45 mins by agarose gel electrophoresis method
Measurement: IC50 = 19770 nM (pChEMBL 4.699999809265137)
Descriptors: MW 534.59, ALogP 2.75, HBA 8, HBD 2, PSA 151.82, QED 0.56
Compound (SMILES): O=C(Nc1nc(-c2ccc(O)cc2O)cs1)C1CCCCC1
InChIKey: NCEWTGCKXFLYQP-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of human tyrosinase using L- DOPA as substrate by MBTH based assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 318.4, ALogP 3.74, HBA 5, HBD 3, PSA 82.45, QED 0.8