lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](O)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(O)c(O)c1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: QZWKKTZPHACWGC-QOKIKDITSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition by FRET based assay
Measurement: IC50 = 6.53 nM (pChEMBL 8.1899995803833)
Descriptors: MW 582.6, ALogP 2.89, HBA 7, HBD 5, PSA 147.4, QED 0.22
Compound (SMILES): COc1ccc2c(c1)C(c1ccc(Cl)cc1)=NC(CC(=O)NC(C)(C)C)c1sc(=O)n(C)c1-2
InChIKey: SUIDNIZSCOBWIV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of APC-labeled biotinylated-avidin from Euphorium-chelated recombinant human N-terminal GST-tagged BRD4 bromodomain 1 expressed in Escherichia coli preincubated for 15 mins followed by APC-labeled biotinylated-avidin addition and measured after 1 hr under dark condition by TR-FRET assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 484.02, ALogP 4.97, HBA 6, HBD 1, PSA 72.69, QED 0.57
Compound (SMILES): CC1(C)CCNc2ccc(NC(=S)Nc3ccc(OC(F)(F)F)cc3)cc21
InChIKey: FBLKEXLBMXSYLC-UHFFFAOYSA-N
Target: Stress-70 protein, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P38646
Assay: Binding affinity to mortalin substrate binding domain (unknown origin)
Measurement: Kd = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 395.45, ALogP 5.49, HBA 3, HBD 3, PSA 45.32, QED 0.6
Compound (SMILES): O=C([C@H]1Cc2cc(Cl)cc(-c3ccnc4cc(CO)sc34)c2O1)N1CCNCC1
InChIKey: YCGQVRKPSRARFT-GOSISDBHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant full length USP7 (unknown origin) using ubiquintin-rhodamine as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence-based Envision plate reader assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 429.93, ALogP 2.84, HBA 6, HBD 2, PSA 74.69, QED 0.67
Compound (SMILES): C[C@]1(C(=O)O)CC[C@H](CC(=O)N2CCc3c(n(Cc4ccc(F)cc4F)c4ncccc34)C2)CC1
InChIKey: ITUYIHBIYFMSGB-KJGDFQNHSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human ATX assessed as reduction in choline release using LPC(16:0) as substrate incubated for 15 hrs
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 481.54, ALogP 4.92, HBA 4, HBD 1, PSA 75.43, QED 0.56
Compound (SMILES): Cc1ccc(CN2CCCN(C(=O)c3cc4ccccc4o3)CC2)c(C)c1
InChIKey: NPKJCPIQHPJRBY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)pentazocine from sigma-1 receptor in guinea pig brain membranes after 120 mins by scintillation counting method
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 362.47, ALogP 4.4, HBA 3, HBD 0, PSA 36.69, QED 0.69
Compound (SMILES): C=CC(=O)N1CC(Oc2cccc3[nH]c(-c4n[nH]c5cc(C(F)F)ccc45)cc23)C1
InChIKey: ONAWENGDNSLLBY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) using TK as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 408.41, ALogP 4.42, HBA 3, HBD 2, PSA 74.01, QED 0.48
Compound (SMILES): Cc1ccc(-c2ncnc(Nc3ccc(C(=N)N)cc3Cl)c2O)cc1
InChIKey: SNGWZJUYWHIFIM-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of activated factor IX (unknown origin) using CH3SO2-D-CHG-Gly-Arg-pNA:AcOH as substrate by fluorescence based assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 353.81, ALogP 3.84, HBA 5, HBD 4, PSA 107.91, QED 0.42
Compound (SMILES): O=C(NC12CC(C3(C(=O)Nc4ccc(F)cc4)CCC3)(C1)C2)c1cccc(Cl)c1
InChIKey: ZVAKWJOAYFEKID-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells using L-tryptophan as substrate incubated for 48 hrs by fluorescence assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 412.89, ALogP 4.94, HBA 2, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): Cc1c(/C=C/C(=O)c2cc(CN3CCNCC3)ccc2O)cccc1-c1ccccc1
InChIKey: IAZUVKKECCKABM-ACCUITESSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 412.53, ALogP 4.67, HBA 4, HBD 2, PSA 52.57, QED 0.46
Compound (SMILES): Brc1ccc(-c2csc(N/N=C/c3ccc4ccc5cccc6ccc3c4c56)n2)cc1
InChIKey: YLSXWPIJYWVNHR-CCVNUDIWSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 482.41, ALogP 7.92, HBA 4, HBD 1, PSA 37.28, QED 0.16
Compound (SMILES): Cc1cc(C)c(C(=O)Nc2nc3ccc(-c4cccc(CO)c4)cc3s2)o1
InChIKey: KNKNPODTIWTTLU-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in human A549 cells assessed as reduction in IL-1beta induced PGE2 release using PGH2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 min by RP-UV-HPLC analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 378.45, ALogP 4.92, HBA 5, HBD 2, PSA 75.36, QED 0.53
Compound (SMILES): Cc1c(-c2cc(-c3nnc[nH]3)c3nc(C)n(-c4ccnc5c(F)ccc(F)c45)c3c2)ccnc1N
InChIKey: FQHVIORVLAQSKW-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
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 after 30 mins in presence of ATP at 2xKm concentration by TR-FRET assay
Measurement: IC50 = 2857 nM (pChEMBL 5.539999961853027)
Descriptors: MW 468.47, ALogP 4.9, HBA 7, HBD 2, PSA 111.19, QED 0.38
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CCN3C(=O)[C@H](NCCc2ccc(C#N)cc2)c2ccccc2)cn1
InChIKey: PLIOUZZJBKYIKV-MUUNZHRXSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Binding affinity to recombinant N-terminal His-tagged EP300 HAT domain (unknown origin) (1287 to 1666 residues) expressed in Escherichia coli incubated for 30 mins followed by H3(1 to 21) addition and measured after 1 hr by scintillation proximity assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 461.57, ALogP 4.42, HBA 5, HBD 1, PSA 73.95, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NCCN2CCOCC2)C2CC2)cc1
InChIKey: CUZYKCDSMJNEHG-IZZNHLLZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease by FRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 503.67, ALogP 1.74, HBA 7, HBD 2, PSA 91.34, QED 0.43
Compound (SMILES): C[C@H](c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC([C@H]4CCCN(CC#N)C4)C3)nc21
InChIKey: OJABXGMQBZEWFA-CVEARBPZSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interval for 45 secs by calcium 6 dye-based FLIPR assay
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 495.42, ALogP 4.29, HBA 8, HBD 0, PSA 97.66, QED 0.49
Compound (SMILES): CC(=O)N[C@@H]1CCN(c2cc(C)nn3c(-c4cccc(S(=O)(=O)N(C)C)c4)c(C)nc23)C1
InChIKey: LCMGJOQBONFCFR-GOSISDBHSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 456.57, ALogP 1.98, HBA 7, HBD 1, PSA 99.91, QED 0.63
Compound (SMILES): CS(=O)(=O)n1cc2c(n1)CN([C@H]1C[C@H](N)[C@@H](c3cc(F)ccc3F)O[C@H]1C(F)(F)F)C2
InChIKey: GUBOXFWNNXSQNH-QMCVQRASSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 incubated for 15 mins using Gly-Pro-7-AMC substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 466.43, ALogP 2.07, HBA 7, HBD 1, PSA 90.45, QED 0.7
Compound (SMILES): Cc1ccc(O)c(/C=N\NC(=O)c2oc3cccc(O)c3c2C)c1
InChIKey: NVWNIHLJBIJGAJ-OCKHKDLRSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 324.34, ALogP 3.22, HBA 5, HBD 3, PSA 95.06, QED 0.51
Compound (SMILES): Cl.Cl.Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCCCC2)n1
InChIKey: PSNKGVAXBSAHCH-UHFFFAOYSA-N
Target: Casein kinase 1, delta tv1 (SINGLE PROTEIN), Sus scrofa
UniProt: M3VH47
Assay: Inhibition of porcine brain CK-1delta using RRKHAAIGpSAYSITA peptide as substrate incubated for 30 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 337.4, ALogP 4.23, HBA 5, HBD 1, PSA 69.62, QED 0.78
Compound (SMILES): CC[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)N3CC4(C3)CS(=O)(=O)C4)nc2C(=O)N2CCC(F)CC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: IMEJKVUKSAQCKI-INIZCTEOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as inhibition of anti-CD3/anti-CD28 monoclonal antibodies-stimulated IL-17A production measured after 3 days by ELISA
Measurement: EC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 721.6, ALogP 4.18, HBA 8, HBD 1, PSA 133.82, QED 0.42
Compound (SMILES): Cc1c(N2CCCC2)nc2ccc(Br)cc2c1C(=O)NC[C@H](CCC(=O)O)c1ccccc1Cl
InChIKey: YQOLEILXOBUDMU-KRWDZBQOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate incubated for 15 mins in presence of NADPH generating system by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 544.88, ALogP 5.94, HBA 4, HBD 2, PSA 82.53, QED 0.37
Compound (SMILES): Cc1nn(-c2ccccn2)c2ncc(C(=O)c3ccccc3O)cc12
InChIKey: LFBMVPHWBALPPW-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of sepiapterin reductase (unknown origin)
Measurement: IC50 = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 330.35, ALogP 3.06, HBA 6, HBD 1, PSA 80.9, QED 0.58
Compound (SMILES): Cc1nn(C)c2ccc(C(=O)NC3CN(c4cc(Cl)ncc4Cl)C3)cc12
InChIKey: KPWOPEXZFZOLTJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 746 nM (pChEMBL 6.130000114440918)
Descriptors: MW 390.27, ALogP 3.2, HBA 5, HBD 1, PSA 63.05, QED 0.7
Compound (SMILES): Fc1ccc(C(SCCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: ODAMMHVGHBSSJU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatum membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 8.68 nM (pChEMBL 8.0600004196167)
Descriptors: MW 480.67, ALogP 6.43, HBA 3, HBD 0, PSA 6.48, QED 0.29
Compound (SMILES): Cc1sc2ncnc(SCC(=O)N3CC(=O)N(C4CC4)C3)c2c1Cl
InChIKey: HFKZDFLDKZFZCP-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human His6-tagged NOTUM (81 to 451 residues) Cys330Ser mutant transfected in HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 382.9, ALogP 2.54, HBA 6, HBD 0, PSA 66.4, QED 0.6
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: GKYDUZGIMDOXEK-CVUOCSEZSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ measured after 90 mins by scintillation counting analysis
Measurement: Ki = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 951.1, ALogP -3.41, HBA 12, HBD 17, PSA 435.06, QED 0.02
Compound (SMILES): N#Cc1cnc(N2Cc3cn[nH]c3C2)nc1N1C[C@@H]2C[C@H]1CN2c1cccc(F)c1
InChIKey: SKNVDLZUZJXRRZ-ROUUACIJSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged p110delta/untagged full-length p85alpha expressed in baculovirus infected Sf21 cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 402.44, ALogP 2.2, HBA 7, HBD 1, PSA 87.97, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)/C(=C\CCCCCN(C)Cc1ccccc1)OC2=O
InChIKey: WHYYJDIDWYSXOY-FYJGNVAPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylcholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 4.84 nM (pChEMBL 8.3100004196167)
Descriptors: MW 395.5, ALogP 4.91, HBA 5, HBD 0, PSA 48, QED 0.42
Compound (SMILES): O=C(Nc1ccc(F)cc1-c1ccc(Cl)c(Cl)c1)O[C@H]1CN2CCC1CC2
InChIKey: LVPIEYVPDBYBIT-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor transiently expressed in HEK293T cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 409.29, ALogP 5.44, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(Cl)cc3)n2)cc1
InChIKey: HERBPJQZNGCUMI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 434.93, ALogP 3.5, HBA 7, HBD 2, PSA 115.04, QED 0.33
Compound (SMILES): CC(C)Nc1cc(Nc2ccc3ncsc3c2)ncc1C(=O)NC[C@@H](F)C(C)(C)O
InChIKey: PXWXZTKRZLFCJV-GOSISDBHSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using FL-IPTSPITTTYFFFKKK peptide and ATP as substrate incubated for 60 mins by fluorescence based caliper assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 431.54, ALogP 4.09, HBA 7, HBD 4, PSA 99.17, QED 0.43
Compound (SMILES): CCOC(=O)c1cnc2ccc(-c3cc(C)nc(C)c3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1
InChIKey: SRTZMLKGVAEWOV-XUTJKUGGSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A transfected in HEK293T cells co-transfected with Renilla plasmid, pGL3-NFAT and NFATc1 assessed as derepression of NFAT-dependent luciferase activity measured after 48 hrs by luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.61, ALogP 5.02, HBA 7, HBD 1, PSA 80.24, QED 0.5
Compound (SMILES): CC(C)C(C(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1)c1ccccc1
InChIKey: YGTQUKLKYGNNHT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 387.48, ALogP 4.9, HBA 3, HBD 3, PSA 84.22, QED 0.53
Compound (SMILES): Cc1c(N2CC[C@@H]([C@H](C)N)C2)c(F)cc2cc(C(=O)O)c(=O)n(C3CC3)c12
InChIKey: WDEFFRJHKJGSLD-NWDGAFQWSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of recombinant full-length C-terminal His6-tagged Escherichia coli DNA gyrase AB supercoiling activity using relaxed DNA as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs in presence of ATP by size exclusion HPLC analysis
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 373.43, ALogP 2.66, HBA 5, HBD 2, PSA 88.56, QED 0.86
Compound (SMILES): CS(=O)(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(F)cc3)c12
InChIKey: UHKGRWBBVKVQIM-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED ( 1 to 441 residues) (unknown origin) pre-incubated for 15 mins before biotin-H3K27me3 (19 to 33 residues) addition and further incubated for 30 mins by AlphaScreen.based EED-H3K27me3 peptide competition binding assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 456.47, ALogP 3.63, HBA 7, HBD 1, PSA 85.59, QED 0.49
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nc(C)n(Cc5ccc(F)cc5OC)c(=O)c4c3)cc12
InChIKey: BASMYKLUFZUQTO-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Non-nucleoside inhibition of NS5B polymerase in HCV genotype 1a by Taqman probe based RT-PCR analysis
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 672.71, ALogP 5.88, HBA 8, HBD 1, PSA 123.74, QED 0.21
Compound (SMILES): CCc1nnc(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2cccc(C)c2)s1
InChIKey: OWXHHEPYWMHKHC-UHFFFAOYSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of recombinant human biotinylated VEGF-165A expressed in HEK293 cells binding to immobilized recombinant full length human FC-tagged NRP1 (chimera active) expressed in HEK293 cells using TMB as substrate incubated for 2 hrs followed by substrate addition by competitive ELISA
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 450.59, ALogP 4.7, HBA 8, HBD 1, PSA 85.59, QED 0.41
Compound (SMILES): CCOC(=O)Cc1nn(CNC(=O)CCN2CCN(c3ccc(C)c(C)c3)CC2)c(=O)c2cc(F)ccc12
InChIKey: LWVZTCUPQKWJND-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor (unknown origin) by cell based radioligand competitive binding analysis
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 523.61, ALogP 2.54, HBA 8, HBD 1, PSA 96.77, QED 0.43
Compound (SMILES): C=CCN1CCc2cc(OC)c(O)cc2C(c2ccccc2Cl)C1
InChIKey: GSYJGVACPBIRCA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor (unknown origin)
Measurement: Ki = 48.3 nM (pChEMBL 7.320000171661377)
Descriptors: MW 343.85, ALogP 4.23, HBA 3, HBD 1, PSA 32.7, QED 0.84
Compound (SMILES): CCCCCC(=O)N[C@@H]1CCN(c2cc(C)nn3c(-c4ccc(OC)c(OC)c4)c(C)nc23)C1
InChIKey: YKNCMLXMCWXKLK-HXUWFJFHSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 465.6, ALogP 4.31, HBA 7, HBD 1, PSA 80.99, QED 0.47
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: SUKQBHRYEGBQMC-QAMXRMFNSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Binding affinity to 6x-His-tagged human EphA2 ecto-domain residues (Lys27 to Asn529 residues) expressed in HEK293 cells incubated for 60 mins by fluorescence polarization assay
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 2372.79
Compound (SMILES): CCc1ccc(-n2cc(CSc3nnc(Cn4c(C(F)(F)F)nc5ccccc54)o3)nn2)cc1
InChIKey: KUDUSMGRVBWXOK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Glycogen synthase kinase-3 beta (unknown origin)
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 485.5, ALogP 4.92, HBA 9, HBD 0, PSA 87.45, QED 0.3
Compound (SMILES): Nc1nc(NCc2ccc(S(N)(=O)=O)cc2)nc2sc(-c3ccco3)nc12
InChIKey: GGBHOXXNFSSUEW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 402.46, ALogP 2.19, HBA 9, HBD 3, PSA 150.02, QED 0.46
Compound (SMILES): N#C[C@]1(C2CC2)C(=O)N2C[C@H]1COC/C=C\COCc1cccc(n1)Nc1cc2ccn1
InChIKey: HTEKLZHVQBWTOT-WDPAYFAUSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 431.5, ALogP 3.21, HBA 7, HBD 1, PSA 100.37, QED 0.69
Compound (SMILES): Cc1cc(-c2cnc3c(NCCC(F)(F)F)nccn23)ccc1C(=O)NC1CC1
InChIKey: MSHWBGIAMYRZSO-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 10 uM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 403.41, ALogP 3.96, HBA 5, HBD 2, PSA 71.32, QED 0.65
Compound (SMILES): O=C(/C=C/CN1CCCC1)N1CCCOc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3cc21
InChIKey: UNBUUPBBTITRER-XBXARRHUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human KB cells assessed as reduction in EGF-stimulated EGFR phosphorylation preincubated for 1 hr followed by EGF stimulation and measured after 6 mins by ELISA
Measurement: IC50 = 578 nM (pChEMBL 6.239999771118164)
Descriptors: MW 588.08, ALogP 6.51, HBA 7, HBD 1, PSA 79.82, QED 0.24
Compound (SMILES): CCC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc(C5CC5)c4)nc(-c4ccccc4F)c3CC[C@H]12
InChIKey: CZPFBLHFGKUTTQ-TXVKUACNSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-fused RORgammat LBD (unknown origin) by reporter gene assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 492.6, ALogP 6.49, HBA 5, HBD 0, PSA 79.53, QED 0.41
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccc(C#Cc3ccccc3)cc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: GQCLMONRXRUOPI-HEEMNDMOSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at human UT receptor expressed in HEK293 cells using Na [125I] incubated for 2 hrs by gamma counting method
Measurement: IC50 = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1078.33
Compound (SMILES): Cc1c(C(=O)O)sc2c(C3CCCCC3)c(-c3ccccc3)n(CC(=O)N(C)C3CCN(C(C)C)C3)c12
InChIKey: ABNKMPGASCVXND-UHFFFAOYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Binding affinity to HCV NS5A polymerase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 521.73, ALogP 6.37, HBA 5, HBD 1, PSA 65.78, QED 0.39
Compound (SMILES): COc1ccc(CCNC(=O)C(=O)CCCc2ccccc2)cc1OC
InChIKey: NNBYHRRMRFFJJK-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWW9
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT2 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 355.43, ALogP 2.95, HBA 4, HBD 1, PSA 64.63, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(Oc2ccc(F)c(Cl)c2)c(CN2CCN(C3COC3)CC2)c1
InChIKey: UFMSOOQAFBHAJW-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Displacement of FITC-labelled probe from human SOS1 catalytic domain (564 to 1049 residues) incubated for 20 mins by fluorescence polarization competition assay
Measurement: Kd = 5690 nM (pChEMBL 5.25)
Descriptors: MW 455.94, ALogP 2.44, HBA 6, HBD 1, PSA 85.1, QED 0.72
Compound (SMILES): O=C(NNC(=S)Nc1ccc(Cl)c(Cl)c1)c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1
InChIKey: GDHSDTAJDICGDZ-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-d-glucuronide as substrate after 30 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 584.53, ALogP 7.77, HBA 2, HBD 5, PSA 84.74, QED 0.11
Compound (SMILES): COCc1cncc(-c2ccc3[nH]nc(C(=O)NCC4CCOCC4)c3c2)c1
InChIKey: JWQMLWIDIFDPFG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant full length human N-terminal GST-tagged GSK3beta (1 to 420 end residues) expressed in baculovirus expression system using unphosphorylated peptide as substrate incubated enzyme-substrate mixture for 90 mins in presence of ATP by LANCE assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 380.45, ALogP 2.93, HBA 5, HBD 2, PSA 89.13, QED 0.69
Compound (SMILES): COC(=O)C(C)c1ccc(-c2ccc(NCc3cc(NC(C)=O)ccc3O)cc2)c(F)c1
InChIKey: WVNVIUIYWFIRCB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected in BTI cells using kynuramine as substrate after 30 mins by fluorescence based assay
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 436.48, ALogP 5.05, HBA 5, HBD 3, PSA 87.66, QED 0.36
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc(Br)cc1
InChIKey: DYLDUUQPDPOLLA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 catalytic domain (Tyr110 to Asp452 residues) expressed in yeast cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric analysis
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 392.26, ALogP 5.24, HBA 2, HBD 2, PSA 57.78, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccccc3F)CC2)cc1
InChIKey: NXIFLMUSIPVLEA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 391.42, ALogP 1.07, HBA 4, HBD 1, PSA 100.78, QED 0.85
Compound (SMILES): Cc1cccc(N2CCN(CCCC(=O)NCn3nc(CC(N)=O)c4cccc(F)c4c3=O)CC2)c1C
InChIKey: CHTMCSSVDNUSJB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor (unknown origin) by cell based radioligand competitive binding analysis
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 508.6, ALogP 1.86, HBA 7, HBD 2, PSA 113.56, QED 0.46
Compound (SMILES): O=C(NC1CCCc2c1cnn2-c1ccccc1F)c1onc2c1CCCC2
InChIKey: YKFYXPVYBZXGSY-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant human N-terminal His-tagged DHODH (31 to 395 residues) expressed in Escherichia coli expression system using dihydroorotic acid as substrate by DCIP assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 380.42, ALogP 3.69, HBA 5, HBD 1, PSA 72.95, QED 0.75
Compound (SMILES): CN(C)CCCN(C)c1nc(N(C)CCC#N)c2cccnc2n1
InChIKey: YUNAIWHKKZKGKA-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using p60 SRC(2 to 16) as substrate by CPM dye based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.44, ALogP 1.76, HBA 7, HBD 0, PSA 72.18, QED 0.73
Compound (SMILES): O=C(c1ccc(/C=C2\SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1)N1CCC(O)CC1
InChIKey: RJVSPMXQHAJCTH-UNOMPAQXSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome (unknown origin) activation in LPS-primed bone marrow derived macrophage cells assessed as effect on IL-1beta production in presence of nigericin by ELISA
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 492.54, ALogP 4.71, HBA 5, HBD 1, PSA 60.85, QED 0.5
Compound (SMILES): CCn1cc(NC(=O)O[C@H](C)c2ccc(C)cc2)c2cc(-c3nc(CN4CCC[C@H]4CO)cs3)ccc21
InChIKey: KQENKZPWEMBWCU-YKSBVNFPSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX pre-incubated for 45 mins before fluorogenic substrate-3 addition and measured every minute for 30 mins by fluorescence based assay
Measurement: IC50 = 36.9 nM (pChEMBL 7.429999828338623)
Descriptors: MW 518.68, ALogP 6.36, HBA 7, HBD 2, PSA 79.62, QED 0.28
Compound (SMILES): COc1ccccc1SC[C@@H]1CCc2cc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)ccc2C1
InChIKey: HLUJXEXDDSDFKA-QATBIIFWSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding Assay: Membranes were prepared from CHO cells expressing human S1P1. Cells pellets (1x10^9 cells/pellet) were suspended in buffer containing 20 mM HEPES (4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid), pH 7.5, 50 mM NaCl, 2 mM EDTA (Ethylenediaminetetraacetic acid) and Protease Inhibitor cocktail (Roche), and disrupted on ice using the Polytron homogenizer. The homogenate was centrifuged at 20,000 rpm (48,000 g) and the supernatant was discarded. The membrane pellets were resuspended in buffer containing 50 mM HEPES, pH 7.5, 100 mM NaCl, 1 mM MgCl2, 2 mM EDTA and stored in aliquots at -80Â° C. after protein concentration determination.Membranes (2 ug/well) and 0.03 nM final concentration of 33P-S1P ligand (1 mCi/ml, Perkin elmer or American Radiolabeled Chemicals) diluted in assay buffer (50 mM HEPES, pH7.4, 5 mM MgCl2, 1 mM CaCl2, 0.5% fatty acid free BSA (bovine serum albumin), 1 mM NaF) were added to the compound plates (384 Falcon v-bottom plate (0.5 ul/well in a 11 point, 3-fold dilution). Binding was performed for 45 minutes at room temperature, terminated by collecting the membranes onto 384-well Millipore FB filter plates, and radioactivity was measured by TOPCOUNT. The competition data of the test compounds over a range of concentrations was plotted as percentage inhibition of radioligand specific binding. The IC50 is defined as the concentration of competing ligand needed to reduce specific binding by 50%.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 477.56, ALogP 4.67, HBA 5, HBD 3, PSA 102.01, QED 0.38
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CC2(CCCCC2)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O.O=C(O)C(F)(F)F
InChIKey: MSIIVKDPQBOVIB-JDCPXUKWSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to recombinant human integrin alphaV (Phe31 to Val992 residues) beta3 (Gly27 to Asp718 residues) expressed in CHO cells by ELISA based solid phase binding assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 628.73, ALogP -0.99, HBA 7, HBD 9, PSA 244.7, QED 0.1
Compound (SMILES): Cl.c1cncc(OC[C@@H]2C[C@H]3C[C@H]3N2)c1
InChIKey: ZBPJOTASPXCCCA-WUKJGCQFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 190.25, ALogP 1.21, HBA 3, HBD 1, PSA 34.15, QED 0.78
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1ccon1
InChIKey: LDKIGTZKRQBWGZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 789 nM (pChEMBL 6.099999904632568)
Descriptors: MW 324.34, ALogP 2.88, HBA 7, HBD 1, PSA 82.18, QED 0.75
Compound (SMILES): CCN(CC)C(=O)C1=C(C)NC(=S)NC1c1ccccc1
InChIKey: BUTIUHDXNQDASB-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-D-glucuronide as substrate pre-incubated for 30 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 41540 nM (pChEMBL 4.380000114440918)
Descriptors: MW 303.43, ALogP 2.35, HBA 2, HBD 2, PSA 44.37, QED 0.84
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CCC(F)(F)F)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: BPEYOXRKPSHIFR-VPUSJEBWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 613.73, ALogP 6.77, HBA 6, HBD 2, PSA 100.21, QED 0.19
Compound (SMILES): Cc1ccnc(C(=O)N[C@@H]2CCCc3c2cnn3-c2cc(C)ccc2F)c1
InChIKey: JGJXMQVCWASLHC-QGZVFWFLSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant human DHODH using dihydroorotic acid as substrate measured for 68 mins by DCIP based colorimetric assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 364.42, ALogP 3.83, HBA 4, HBD 1, PSA 59.81, QED 0.77
Compound (SMILES): O[C@H](Cc1ccccc1)CN1CCN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: KQCSWOPIWOIUQE-HHHXNRCGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatum membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 3.93 nM (pChEMBL 8.40999984741211)
Descriptors: MW 482.64, ALogP 5.01, HBA 4, HBD 1, PSA 26.71, QED 0.44
Compound (SMILES): O=C1c2ccccc2-c2cnn(-c3ccc(O)cc3)c21
InChIKey: VMLJIZKQTBMLEI-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha transcriptional activity in human HeLa cells transfected with HRE-firefly luciferase and cytomegalovirus-promoter expressing Renilla luciferase incubated for 12 hrs under 1% O2 condition by dual luciferase reporter gene assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 262.27, ALogP 2.79, HBA 4, HBD 1, PSA 55.12, QED 0.57
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCO[C@H]2Cc2noc(-c3ccc(F)cn3)n2)c1
InChIKey: HCUREBSNYDMSKO-FQEVSTJZSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human recombinant OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 30 mins followed by orexin-A stimulation by Fluo4-AM dye based fluorescence analysis
Measurement: IC50 = 4.54 nM (pChEMBL 8.34000015258789)
Descriptors: MW 449.45, ALogP 2.59, HBA 9, HBD 0, PSA 112.06, QED 0.46
Compound (SMILES): COCCOc1ccccc1C1CCN(c2ccn3c(CC4CC4)nnc3c2Cl)CC1
InChIKey: PANKOZQZUGXYCW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay
Measurement: EC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 440.98, ALogP 4.74, HBA 6, HBD 0, PSA 51.89, QED 0.47
Compound (SMILES): CCOC(=O)CC1OC(c2ccc(Cl)cc2)c2cc(OC)ccc2-c2c1sc(=O)n2C
InChIKey: OKQGOBSUQAVSDS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of APC-labeled biotinylated-avidin from Euphorium-chelated recombinant human N-terminal GST-tagged BRD4 bromodomain 1 expressed in Escherichia coli preincubated for 15 mins followed by APC-labeled biotinylated-avidin addition and measured after 1 hr under dark condition by TR-FRET assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 459.95, ALogP 4.89, HBA 7, HBD 0, PSA 66.76, QED 0.51
Compound (SMILES): CCOc1ccc(-c2nnc([C@H]3C[C@H](NC(=O)c4ccnc5cccnc45)C3)n2-c2ccccc2F)nc1
InChIKey: VQDCXZLOFBIDTL-IYARVYRRSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (873 to 1162 residues) measured after 20 hrs in presence of NAD+ by fluorescence assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 509.55, ALogP 4.49, HBA 8, HBD 1, PSA 107.71, QED 0.34
Compound (SMILES): O=C(C[C@@H](CC1CCCC1)C(=O)N1CC2(CC2)C[C@H]1c1nc(-c2ccc(Br)cc2)no1)NO
InChIKey: GYYDQNJZBMQGTR-MJGOQNOKSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition of human PDF expressed in Escherichia coli BL21 pLysS using formyl-Met-Ala-His-Ala peptide as substrate measured after 1 hr by fluorescamine-based fluorescence assay
Measurement: IC50 = 5.48 nM (pChEMBL 8.260000228881836)
Descriptors: MW 517.42, ALogP 4.64, HBA 6, HBD 2, PSA 108.56, QED 0.41
Compound (SMILES): COC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(OCCN2CCOCC2)cc1
InChIKey: LGKRRXWJWOLXAM-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescent estrogen ligand from recombinant human full length untagged ERbeta expressed in baculovirus infected insect cells incubated in dark for 2 hrs by Beacon single-tube fluorescent polarization assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 426.47, ALogP 1.97, HBA 8, HBD 2, PSA 103.48, QED 0.68
Compound (SMILES): O=C(CCc1ccc(Cl)cc1)C(=O)N1CCCC1
InChIKey: LADVPUHTGMXMPK-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWW9
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT2 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.74, ALogP 2.46, HBA 2, HBD 0, PSA 37.38, QED 0.78
Compound (SMILES): CN(C)CCCN(C)c1nc(N(C)CCC#N)c2cc(-c3ccccc3)ccc2n1
InChIKey: DLCDRKZJWHGVGI-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using p60 SRC(2 to 16) as substrate by CPM dye based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.55, ALogP 4.03, HBA 6, HBD 0, PSA 59.29, QED 0.54
Compound (SMILES): O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1O
InChIKey: WRVKOWQDJQXWEF-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA delta N24 mutant expressed in Escherichia coli BL21 (DE3) assessed as reduction in IsdA (64 to 323 residues) transpeptidation incubated for 20 mins by SDS-PAGE analysis
Measurement: IC50 = 32200 nM (pChEMBL 4.489999771118164)
Descriptors: MW 350.4, ALogP 2.97, HBA 6, HBD 1, PSA 64.23, QED 0.62
Compound (SMILES): Cc1cc(C(=O)O)c(C)n1-c1cccc(C#N)c1
InChIKey: OUCOSNUYQJISRJ-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 240.26, ALogP 2.66, HBA 3, HBD 1, PSA 66.02, QED 0.88
Compound (SMILES): Cc1nc2c(-c3nnc[nH]3)cc(-c3ccnc(Cl)c3)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIKey: QCSBWICWLKTERT-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
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 after 30 mins in presence of ATP at 2xKm concentration by TR-FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 473.87, ALogP 5.66, HBA 6, HBD 1, PSA 85.17, QED 0.34
Compound (SMILES): CCCCc1ccc(-c2noc([C@@H]3CC4(CC4)CN3C(=O)[C@@H](CC(=O)NO)CC3CCCC3)n2)cc1
InChIKey: QRHKFCLLCLJTRZ-PKTZIBPZSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition of human PDF expressed in Escherichia coli BL21 pLysS using formyl-Met-Ala-His-Ala peptide as substrate measured after 1 hr by fluorescamine-based fluorescence assay
Measurement: IC50 = 4.24 nM (pChEMBL 8.369999885559082)
Descriptors: MW 494.64, ALogP 5.22, HBA 6, HBD 2, PSA 108.56, QED 0.35
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C[C@H]4OCc1cn(-c2ccc(C)cc2)nn1
InChIKey: FMORJGADHPIGDT-YARKDQTMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: IC50 = 5525 nM (pChEMBL 5.260000228881836)
Descriptors: MW 519.73, ALogP 6.83, HBA 6, HBD 0, PSA 66.24, QED 0.39
Compound (SMILES): CC(=O)ON1CCCC(P(=O)(NCc2ccccc2)OCc2ccc([N+](=O)[O-])o2)C1=O
InChIKey: BOKBRERPSDJBSI-UHFFFAOYSA-N
Target: Alpha-enolase (SINGLE PROTEIN), Homo sapiens
UniProt: P06733
Assay: Inhibition of ENO1 in overexpressed human D423 cells incubated for 5 days in presence of 21 % oxygen by crystal violet staining based spectrophotometry
Measurement: IC50 = 25887 nM (pChEMBL 4.590000152587891)
Descriptors: MW 451.37, ALogP 3.16, HBA 8, HBD 1, PSA 141.22, QED 0.35
Compound (SMILES): CCn1cc(C(=O)N/N=C/c2ccc(Cl)cc2)c2cc(-c3nc(CN4CCN(CCO)CC4)cs3)ccc21
InChIKey: XQISFBMZGPMYEG-OKCVXOCRSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX pre-incubated for 45 mins before fluorogenic substrate-3 addition and measured every minute for 30 mins by fluorescence based assay
Measurement: IC50 = 231.1 nM (pChEMBL 6.639999866485596)
Descriptors: MW 551.12, ALogP 4.31, HBA 8, HBD 2, PSA 85.99, QED 0.24
Compound (SMILES): CN1CCN(c2cc(-c3ccncc3)c(-c3ccc4cc(F)ccc4c3)nn2)CC1
InChIKey: DWYNWJSIUIDKFP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 399.47, ALogP 4.25, HBA 5, HBD 0, PSA 45.15, QED 0.52
Compound (SMILES): CC(C)c1onc(-c2ccccc2)c1COc1ccc(COc2ccc(CCC(=O)O)cc2)cc1
InChIKey: QWUWKNZNTRCZLC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activation of human PPAR-delta LBD expressed in HEK293T cells assessed as induction of receptor activation incubated for 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 471.55, ALogP 6.64, HBA 5, HBD 1, PSA 81.79, QED 0.26
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCC(F)CC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: VZRCTKJCGGBKBW-NSHDSACASA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to human RORbeta by thermofluor assay
Measurement: Kd = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 649.52, ALogP 4.42, HBA 7, HBD 3, PSA 128.7, QED 0.36
Compound (SMILES): O=S(=O)(NCc1cccc2ccccc12)c1cc(Cl)c(Oc2ccc(N3CCNCC3)cc2)s1
InChIKey: MMHZTOXWXRTRDA-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: β-Glucuronidase Activity Assay: The β-glucuronidase assay was performed by the addition of 0.5 μl of compound (or DMSO) to the well of a black 384-well plate followed by the addition of 30 μl of diluted β-glucuronidase enzyme. The enzyme was diluted in assay buffer (50 mM HEPES, pH 7.4) plus 0.0166% Triton X-100 for a final enzyme concentration of 50 pM and final detergent concentration of 0.01%. After a 15 minute incubation at room temperature (23° C.), 20 ul of substrate, 4-Methylumbelliferyl β-D-glucuronide hydrate (4MUG) diluted into assay buffer, was added to the reaction for a final concentration of 125 uM. β-glucuronidase hydrolyzes the non-fluorescent 4MUG resulting in a fluorescent product, 4-methylumbelliferyl. After a 30 minute incubation at room temperature, the reaction was stopped by the addition of 20 ul 1 M Na2CO3. The fluorescence (in relative fluorescence units, RFU) was measured using a 355 nm excitation filter and 460 nm emission filter using a Victor V (Perkin Elmer) plate reader. Minimum (min) controls were performed using reactions with no enzyme. Maximum (max) controls were performed using no compound. 1% DMSO was maintained in all reactions. Percent inhibition was calculated using RFU data by the following formula: [1−(assay readout-average of min)/(Average of Max-Average of Min)]×100
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 514.07, ALogP 5.24, HBA 6, HBD 2, PSA 70.67, QED 0.35
Compound (SMILES): CC(C)(O)CNC(=O)c1nc(C(=O)N2CCC(F)(F)CC2)c(-c2ccc(S(=O)(=O)NC3(C)CC3)c(Cl)c2Cl)s1
InChIKey: WXRNNMJOUFSYAZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat LBD by M1H cell based assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 625.55, ALogP 4.32, HBA 7, HBD 3, PSA 128.7, QED 0.4
Compound (SMILES): N#Cc1ccccc1-n1nnc2c1C(=O)c1ccccc1C2=O
InChIKey: HAKUBTGHFFUNIO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and CoQ10 as co-substrate preincubated for 30 mins followed by substrate addition by DCIP coupled microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 300.28, ALogP 1.91, HBA 6, HBD 0, PSA 88.64, QED 0.54
Compound (SMILES): COc1cc(N2CC(NC(=O)c3ccc4nnn(C)c4c3N)C2)c(Cl)cn1
InChIKey: XVKPULKSCSUMTD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 387.83, ALogP 1.23, HBA 8, HBD 2, PSA 111.19, QED 0.65