lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C[n+]2ccc(COc3ccc4c(C)cc(=O)oc4c3)cc2)cc1.[Br-]
InChIKey: VVLYCEJFLDQNDK-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to 180 secs by Ellman's method
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 372.44, ALogP 4.32, HBA 3, HBD 0, PSA 43.32, QED 0.39
Compound (SMILES): COc1cccc(-c2ccc(CCN)cc2)c1.Cl
InChIKey: HRXALLALPLXWGY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 = 5003 nM (pChEMBL 5.300000190734863)
Descriptors: MW 227.31, ALogP 2.86, HBA 2, HBD 1, PSA 35.25, QED 0.87
Compound (SMILES): N#C/C(=C\c1ccc[nH]1)c1nc2ccccc2s1
InChIKey: ZOIYOOIRIOLEDZ-CSKARUKUSA-N
Target: L-lysine-epsilon aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ77
Assay: Inhibition of Mycobacterium tuberculosis LAT using L-lysine as substrate by spectroscopic method
Measurement: IC50 = 17050 nM (pChEMBL 4.769999980926514)
Descriptors: MW 251.31, ALogP 3.69, HBA 3, HBD 1, PSA 52.47, QED 0.71
Compound (SMILES): Cc1ncc(-c2ccc3c(c2)N(c2nccc(N4CCOCC4)n2)C(=O)C3(C)C)cn1
InChIKey: FLBCXONXVFHNGV-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JIM1
Assay: Inhibition of mouse ENT1 expressed in mammalian cells assessed as reduction in [2,8-H]adenosine uptake by liquid scintillation counting method
Measurement: IC50 = 320.6 nM (pChEMBL 6.489999771118164)
Descriptors: MW 416.49, ALogP 3.03, HBA 7, HBD 0, PSA 84.34, QED 0.65
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCc1ccc(C2CCNCC2)cc1
InChIKey: LCWWYEHVPHUMNY-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate by pGAPase coupled fluorescence assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 493.68, ALogP 4.62, HBA 6, HBD 3, PSA 72.37, QED 0.28
Compound (SMILES): COc1cc(C)c(-c2cccc(COc3ccc(S(=O)(=O)C(C)C(=O)O)cc3)c2)c(C)c1
InChIKey: GAHVFMVREFGYSV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as increase in intracellular calcium flux by Fluo 4AM dye-based FLIPR assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.54, ALogP 4.8, HBA 5, HBD 1, PSA 89.9, QED 0.53
Compound (SMILES): O=C(CCN1CCc2ccccc2C1c1cccc(C(F)(F)F)c1)NO
InChIKey: VPNDNCYGWBYJFG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full-length human C-terminal FLAG-His-tagged HDAC1 expressed in baculovirus infected Sf9 insect cells using Boc-L-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 35 mins by fluorescence assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 364.37, ALogP 3.55, HBA 3, HBD 2, PSA 52.57, QED 0.64
Compound (SMILES): CNC(=O)c1c(-c2ccc(Oc3ccc(F)cc3)cc2)oc2cc3c(cc12)C(C)CCCN3S(C)(=O)=O
InChIKey: LIPZIHTVVBLXBP-UHFFFAOYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase L31V/Y93H double mutant infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 522.6, ALogP 6.05, HBA 5, HBD 1, PSA 88.85, QED 0.34
Compound (SMILES): Cl.O=C(O)CCN1CCC2(CC1)COc1cc(C#Cc3ccccc3Cl)ccc12
InChIKey: URCZPWFTYMEMKY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as increase in calcium flux by aequorin-derived luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.89, ALogP 3.94, HBA 3, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@@H]2C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: BYECZOAQBNXGRF-GUNWQGKWSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in CHO cells assessed as increase in calcium flux after 60 to 120 mins by fluo-4 dye based FLIPR assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 792.98, ALogP -0.66, HBA 11, HBD 8, PSA 272.22, QED 0.14
Compound (SMILES): C[C@H](/C=C\C/C=C\C/C=C\CCCC(=O)NC1CC1)/C=C\CCCCCN=[N+]=[N-]
InChIKey: IPUZYSOVMUVCPW-YJTVTXQSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain membranes in absence of FAAH inhibitor PMSF by radioligand binding assay
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 398.6, ALogP 6.95, HBA 2, HBD 1, PSA 77.86, QED 0.09
Compound (SMILES): CC1(C)Cc2c(c(C(=O)Nc3ccc(C4CCCCC4)cc3)cc3nc(Nc4c(F)cccc4Cl)[nH]c23)O1
InChIKey: NCAYRICBZYUTLU-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES1 expressed in CHO cells using PGH2 as substrate pretreated for 10 mins followed by substrate addition measured after 1 min
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 533.05, ALogP 8.11, HBA 4, HBD 3, PSA 79.04, QED 0.24
Compound (SMILES): COc1ccc(-c2nc3cc(NC(=O)c4ccccc4C)ccc3o2)cc1OC
InChIKey: KUACXUWSPOVIFY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human N-terminal His-tagged COX2 expressed in baculovirus infected Sf21 cells assessed as reduction in prostaglandin production by enzyme immunoassay
Measurement: IC50 = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 388.42, ALogP 5.07, HBA 5, HBD 1, PSA 73.59, QED 0.52
Compound (SMILES): Nc1nc(N)c2cc(NCc3ccc(CCNC(=O)c4ccc([N+](=O)[O-])cc4)cc3)ccc2n1
InChIKey: NRZDHPATDCAABX-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP2 using Z-Leu-Arg-AMC as substrate preincubated for 30 min followed by substrate addition measured after 30 mins by spectrofluorimetric method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 457.49, ALogP 3.29, HBA 8, HBD 4, PSA 162.09, QED 0.23
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)C(NCCOc1cc(F)ccc1F)CCS2(=O)=O.Cl
InChIKey: PBXHNYKLNBWEQK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1D-adrenoreceptor expressed in CHOK1 cell membranes after 60 mins by TopCount liquid scintillation counting method
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 431.48, ALogP 2.26, HBA 6, HBD 1, PSA 89.54, QED 0.71
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](NC(=O)[C@@H](C)N)[C@@H](C)O)C(C)C)C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: PLJVNXSXWPHZFK-KVUDMCOXSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) in assessed as reduction in MDM2 binding to Fl-p53-TAD after 30 mins by fluorescence polarization competition assay
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 1913.91
Compound (SMILES): [2H]C([2H])(Cc1ccc(OCc2ccccc2-c2ccccc2)cc1)C(=O)O
InChIKey: XSJPYCVLPLDEIV-DOBBINOXSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFAR1 expressed in CHO cells assessed as increase in intracellular calcium level by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 332.4, ALogP 4.95, HBA 2, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSCc2ccccc2CSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: DGISFEBYBBTSJG-FTMHIQFLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]lleDelt2 from DOR in Wistar rat whole brain membranes after 45 mins by liquid scintillation counting method
Measurement: Ki = 2.26 nM (pChEMBL 8.649999618530273)
Descriptors: MW 1075.28
Compound (SMILES): O=C(NCCCCCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl)NC(CO)(CO)CO
InChIKey: FRSYLGNRCKCHRA-LJAQVGFWSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 680.7, ALogP 3.61, HBA 8, HBD 5, PSA 128.61, QED 0.19
Compound (SMILES): CN(O)C(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)CCCCN3S(C)(=O)=O
InChIKey: IHDKAWUYODAYPH-UHFFFAOYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase L31V/Y93H double mutant infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 432.47, ALogP 3.8, HBA 5, HBD 1, PSA 91.06, QED 0.5
Compound (SMILES): CNC(=O)c1nnc2ccc(-c3ccc(OCCCN(C)C)nc3)cc2c1N[C@@H](C)c1nn(C)cc1C
InChIKey: IIPXDBRFRKJQIH-SFHVURJKSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM autophosphorylation at Ser1981 residue in human HT-29 cells measured after 1 hr by Hoechst staining based fluorescence assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 502.62, ALogP 3.6, HBA 9, HBD 2, PSA 110.09, QED 0.32
Compound (SMILES): CS(=O)(=O)NC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)CCCCN3S(C)(=O)=O
InChIKey: LJZVBORYFSHCGD-UHFFFAOYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase L31V/Y93H double mutant infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 480.54, ALogP 3.03, HBA 6, HBD 1, PSA 113.76, QED 0.61
Compound (SMILES): O=C1c2cc(-c3nc(NC4CCOCC4)ncc3Cl)ccc2CN1CCN1CCOCC1
InChIKey: GWFKQIHFNOHJAK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: ERK2 In Vitro Inhibition Assay: Activity of ERK2 enzyme (Life Technologies) was determined using a time-resolved fluorescence format measuring the phosphorylation of a truncated version of Activating transcription factor 2 labelled with green fluorescent protein (ATF2-GFP) (Life Technologies). Assay reactions containing 50 mM Tris pH 7.5, 10 mM MgCl2, 1 mM EGTA, 0.01% Triton X-100, 1 mM DTT, 2.5% DMSO, 0.4 mM ATF2-GFP, 20 μM ATP and 0.25 nM ERK2 were set up in the presence of compound and allowed to proceed for 30 min at room temperature. Reactions were then stopped using TR-FRET dilution buffer (Life Technologies), 25 mM EDTA and 2 nM Tb-Anti-pATF2 (Thr71) (Life Technologies). After a further incubation period of at least 30 minutes, fluorescence was read on a Pherastar reader (Lanthascreen optic module; excitation 340 nm, emission 520 nm (channel A), 495 nm (channel B)). The ratio between A and B counts was used to calculate signal. IC50 values were calculated using a sigmoidal dose response equation (Prism GraphPad software, La Jolla, Calif., USA).
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 457.96, ALogP 2.68, HBA 7, HBD 1, PSA 79.82, QED 0.71
Compound (SMILES): Cc1cccc(C2c3c(nc4c(c3N)CCCC4)-n3c(=O)c4ccccc4c(=O)n32)c1
InChIKey: RTXZUXYMDTUCCC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 6 mins by Ellman's method
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 410.48, ALogP 3.27, HBA 6, HBD 1, PSA 82.91, QED 0.46
Compound (SMILES): O=C(O)c1cccc(CN[C@@H](C(=O)NO)c2ccccc2)c1
InChIKey: NOWCTZOYHDJYFI-CQSZACIVSA-N
Target: Meprin A subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q16820
Assay: Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 11650 nM (pChEMBL 4.929999828338623)
Descriptors: MW 300.31, ALogP 1.72, HBA 4, HBD 4, PSA 98.66, QED 0.48
Compound (SMILES): Cn1cc(-c2ccc3nc(Nc4ccccc4)ncc3c2)cn1
InChIKey: SHRNUWMMCWCVQN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of stress-activated full length recombinant human N-terminal GST-tagged ASK1 expressed in baculovirus expression system using MKK6 as substrate pretreated for 10 mins followed by substrate addition by Alphascreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.35, ALogP 3.77, HBA 5, HBD 1, PSA 55.63, QED 0.63
Compound (SMILES): NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@H](COCc4cccc5ccccc45)[C@@H](OCc4cccc5ccccc45)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: UHDKOEVNTKEXSD-UKWJJHILSA-N
Target: Gap junction beta-2 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P29033
Assay: Inhibition of recombinant human Cx26 expressed in Escherichia coli LB2003 assessed as reduction in cell growth measured after 18 hrs
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 764.87, ALogP -0.54, HBA 15, HBD 9, PSA 260.61, QED 0.09
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(-c3ccccc3C(=O)NS(C)(=O)=O)ccc2N(CC(C)C)CC(C)C)cc1
InChIKey: HIVIXBQINYFQKW-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 assessed as inhibition of kynurenine production pre-incubated for 1 hr followed by IFN-gamma addition and measured after 18 hrs
Measurement: IC50 = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 550.73, ALogP 6.11, HBA 5, HBD 3, PSA 107.61, QED 0.28
Compound (SMILES): CC#C[C@@H](Cc1nnn[nH]1)c1ccc(OCc2ccc3sc(F)c(-c4ccccc4C)c3c2)cc1
InChIKey: XJEKMZZLCAJLOD-NRFANRHFSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: In Vitro Assay GPR40 Calcium Flux Assay: Compounds were tested in a calcium flux assay using transfected HEK293 cells stably expressing either human GPR40 or rat GPR40. Human GPR40 expressing cells were cultured in DMEM-High Glucose media supplemented with 10% fetal bovine serum, 1× L-Glutamine, 1× Penicillin/Streptomycin and 500 μg/mL G418. Rat GPR40 expressing cells were cultured in DMEM-High Glucose media supplemented with 10% fetal bovine serum and 1 μg/mL puromycin. Cells were plated into poly-D-lysine coated 384-well plates and cultured overnight in a 37° C. humidified tissue culture incubator under 5% CO2/90% O2 atmosphere. On the day of the experiment, the culture media was replaced with assay buffer (HBSS, 20 mM HEPES, 0.1% BSA) and the cells incubated at 37° C. for 1 h. Calcium-sensitive fluorescent dye (Fluo 8 No-Wash Calcium Dye, ABD Bioquest) was then added and the cells incubated for another 30 min at 37° C. followed by 15 min at room temperature while protected from the light. The cell plate and a plate of diluted compounds of Formula (I) were loaded into a fluorescent plate reader that added compounds onto the cells while measuring the fluorescence intensity of each well. The plate reader recorded fluorescence intensity at 1 second intervals for 8 min and provided the data for analysis in an Excel format. EC50 values were calculated using Prism (GraphPad) software.
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 482.58, ALogP 6.46, HBA 5, HBD 1, PSA 63.69, QED 0.27
Compound (SMILES): COC(=O)CCc1ccc(OCc2oc(-c3ccccc3OC)nc2C)cc1
InChIKey: DZHLDLVIMLRUBO-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity at VP16-fused VDR-LBD (unknown origin) expressed in HEK293T cells assessed as inhibition of ligand-induced GAL4-fused SRC1 coactivator recruitment by two-hybrid luciferase reporter gene assay
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 381.43, ALogP 4.34, HBA 6, HBD 0, PSA 70.79, QED 0.54
Compound (SMILES): CC(C)C1CCN(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)C1=O
InChIKey: OLSQVYPFVYZCSC-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15055
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 386.44, ALogP 3.94, HBA 3, HBD 1, PSA 45.47, QED 0.72
Compound (SMILES): Cc1ccc(-c2cc(S(=O)(=O)NC3CCCCC3)nnc2-c2ccc(C)cc2)cc1
InChIKey: OPIARINTTVHYJF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP,55-940 from recombinant human CB1 receptor expressed in HEK293 EBNA cell membranes after 90 mins by microbeta scintillation counting method
Measurement: Ki = 3604 nM (pChEMBL 5.440000057220459)
Descriptors: MW 421.57, ALogP 5.04, HBA 4, HBD 1, PSA 71.95, QED 0.63
Compound (SMILES): Cc1ccc(Nc2ncc3c(n2)N(C2CC2)C(=O)N(c2cc(NC(=O)c4ccc(C)c(C(F)(F)F)c4)ccc2C)C3)cn1
InChIKey: UEEVERDPEVIFBH-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 587.61, ALogP 6.92, HBA 6, HBD 2, PSA 103.35, QED 0.25
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)NC3(C(=O)NO)CCCCC3)cc2)c2ccccc2n1
InChIKey: RRSZQPXFDDLEBT-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human PBMC assessed as reduction in LPS-induced TNFalpha production incubated overnight by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 469.56, ALogP 3.61, HBA 6, HBD 3, PSA 117.62, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\NC(=O)/C(=C3/C(=O)Nc4ccc(F)cc43)S2)cc1
InChIKey: BVTPAAHGCSCLAH-YPKPFQOOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 513.7 nM (pChEMBL 6.289999961853027)
Descriptors: MW 418.43, ALogP 1.69, HBA 6, HBD 3, PSA 130.72, QED 0.64
Compound (SMILES): O=S(=O)(Oc1cccc(C(F)(F)F)c1)C1CC2OC1C(c1ccc(/C=C/c3cc(O)cc(O)c3)cc1)=C2c1ccc(O)cc1
InChIKey: NUIRMNFDTYWLJF-SNAWJCMRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha LBD after 2 hrs in absence of light by competitive fluorometric binding assay
Measurement: Ki = 51.32 nM (pChEMBL 7.289999961853027)
Descriptors: MW 622.62, ALogP 6.85, HBA 7, HBD 3, PSA 113.29, QED 0.15
Compound (SMILES): O=c1cc(N2CCNCC2)n(Cc2ccccc2[N+](=O)[O-])c2ccnn12
InChIKey: NQNKUPUCBHHFGK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of recombinant human DPP9 using H-Gly-Pro-AMC as substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.37, ALogP 0.86, HBA 8, HBD 1, PSA 97.71, QED 0.55
Compound (SMILES): COc1ccc(F)cc1/C=C/c1nnc(-c2cccc3c(=O)c4ccccc4c(=O)[nH]c23)o1
InChIKey: UZLWDVBJBIDOJC-FMIVXFBMSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human GST-tagged PARP1 expressed in Escherichia coli using damaged DNA as substrate after 30 mins in presence of NAD+ by resazurin dye based fluorescence assay
Measurement: IC50 = 951 nM (pChEMBL 6.019999980926514)
Descriptors: MW 441.42, ALogP 4.41, HBA 6, HBD 1, PSA 98.08, QED 0.44
Compound (SMILES): O=C(NCCCc1ccc(Cl)c(Cl)c1)C1=C(O)C(=O)N(CCN2CCOCC2)C1
InChIKey: GEBOFGZVLSPGBU-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase in human HT1080 cells using PED-A1 containing DMPG vesicles as substrate pretreated for 20 mins followed by substrate addition and measured every 20 secs for 10 mins by fluorescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 442.34, ALogP 2.03, HBA 5, HBD 2, PSA 82.11, QED 0.6
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=S)(S)OP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: JMLPXVXNGWSPLN-ZOQUXTDFSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 using pNP-TMP as substrate preincubated for 3 mins followed by substrate addition measured after 15 mins
Measurement: Ki = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 514.3, ALogP -1.34, HBA 11, HBD 7, PSA 217.84, QED 0.16
Compound (SMILES): Cc1ccc(/C=N/c2n[nH]c(=S)s2)cc1
InChIKey: HCAAXCCUCKTUQQ-IZZDOVSWSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 235.34, ALogP 3.26, HBA 4, HBD 1, PSA 41.04, QED 0.64
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@H](C)N(C)C(=O)CN3S(C)(=O)=O
InChIKey: SACSPYSBNKVOBE-LBPRGKRZSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 459.5, ALogP 2.9, HBA 5, HBD 1, PSA 99.93, QED 0.65
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2CC2CCCCC2)cc1
InChIKey: JTGZXUIOSZNCCA-OAQYLSRUSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B catalytic fragment (Met1 to Leu543 residues) assessed as reduction in glucosyltransferase domain UDP-glucose hydrolysis activity using UDP-glucose and ADP Alexa633 tracer incubated fore 3 hrs by fluorescence polarization assay
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 440.93, ALogP 4.97, HBA 3, HBD 2, PSA 86.71, QED 0.69
Compound (SMILES): CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC(=O)N/N=C/c1ccccc1
InChIKey: RBIPDGXUUCCTDE-FYJGNVAPSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human GST-tagged PDE4B expressed in baculovirus infected Sf9 insect cells using cAMP as substrate after 10 mins by PDE-Glo Phosphodiesterase Assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 412.45, ALogP 0.76, HBA 9, HBD 1, PSA 112.51, QED 0.43
Compound (SMILES): CC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cn(-c3ccccc3F)nc2C1
InChIKey: ZHRPTNIIEOQLIM-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1c expressed in HEK293 cells assessed as reduction in [14C]glycine uptake after 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 443.5, ALogP 3.36, HBA 6, HBD 0, PSA 81.5, QED 0.6
Compound (SMILES): CS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncn(C)n4)cc3)CC2)C1
InChIKey: KPQQGHGDBBJGFA-QNGWXLTQSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin) using peptide substrate measured after 45 mins by IMAP assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 691.86, ALogP 5.27, HBA 10, HBD 2, PSA 134.16, QED 0.2
Compound (SMILES): Brc1ccnc2c1CC[C@@H]1CNCCN21
InChIKey: WSWQAWOSSYIWCU-MRVPVSSYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant 5-HT2A receptor (unknown origin) expressed in HEK293 cells assessed as increase in [3H]-inositol phosphate accumulation by scintillation counting method
Measurement: EC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 268.16, ALogP 1.57, HBA 3, HBD 1, PSA 28.16, QED 0.77
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC=C4[C@@H](C2)N(S(=O)(=O)c2ccccc2)CC[C@]431
InChIKey: KGZLDZUYPRWTIZ-CEXAHVDPSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 15 mins followed by orexin A addition by Fura 2-AM dye based fluorescence assay
Measurement: Ki = 2.06 nM (pChEMBL 8.6899995803833)
Descriptors: MW 558.66, ALogP 4.18, HBA 6, HBD 0, PSA 89.29, QED 0.33
Compound (SMILES): C[C@H](NS(=O)(=O)c1cccc(C(=O)NO)c1)C(=O)Nc1ccccc1
InChIKey: BTJQANXSRGUPCK-NSHDSACASA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.4, ALogP 1.11, HBA 5, HBD 4, PSA 124.6, QED 0.45
Compound (SMILES): Cc1cc(Oc2ccc(/C=C3\SC(=O)N([C@H](C(=O)O)C(C)C)C3=O)cc2)cc(C)c1Cl
InChIKey: PVXPXGOUEMLVIL-OLROSQPISA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak-BH3 peptide binding to MCL1 (172 to 371 residues) (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 459.95, ALogP 5.89, HBA 5, HBD 1, PSA 83.91, QED 0.54
Compound (SMILES): CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)c2ccccc2n3CC2CCC2)cc1
InChIKey: XVWXPKCRYDSMQX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((20-methoxy-[1,10-biphenyl]-4-yl)methyl)benzenesulfonamide -induced co-activator europium-labeled SRC1 peptide recruitment after 1 hr by LANCE-FRET assay
Measurement: IC50 = 54.9 nM (pChEMBL 7.260000228881836)
Descriptors: MW 460.6, ALogP 5.32, HBA 4, HBD 1, PSA 68.17, QED 0.41
Compound (SMILES): Cl.FCCOc1cccc(CCN2CCC(CCc3ccccc3)CC2)c1
InChIKey: XRPGCXBZHSJUTJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]serotonin uptake at SERT in rat striatal synaptosomes preincubated for 5 mins followed by radioligand addition measured after 10 mins by scintillation spectrometry
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 355.5, ALogP 4.92, HBA 2, HBD 0, PSA 12.47, QED 0.63
Compound (SMILES): CC1CCN(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)C1=O
InChIKey: CSNKCLMUMSYGCB-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15055
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 358.39, ALogP 3.3, HBA 3, HBD 1, PSA 45.47, QED 0.78
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3C(CCC(=O)O)C(=O)O)cc2)cc1
InChIKey: QMSIXYWYTRVTIW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP-9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate addition measured every 10 secs for 15 mins by fluorometric assay
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 454.5, ALogP 4.23, HBA 5, HBD 2, PSA 117.97, QED 0.5
Compound (SMILES): COc1cc2c(cc1-n1cnc3ccc(-c4ccnc5[nH]ccc45)cc31)CNC2
InChIKey: RFUHKEPWGZUNBG-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of full-length N-terminal GST-fused human PKC-iota expressed in baculovirus expression system using (5FAM) RFARKGSLRQKNV as substrate after 60 mins by caliper assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 381.44, ALogP 4.18, HBA 5, HBD 2, PSA 67.76, QED 0.49
Compound (SMILES): Nc1cc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)nc(Nc2cnn(C3CC3)c2)n1
InChIKey: PQGZSYDTPMUKAG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal DYKDDDDK tagged and biotinylated BTK activated form (unknown origin) using FITC-labeled Srctide substrate and ATP by microfluidic mobility shift assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 523.57, ALogP 4.81, HBA 9, HBD 3, PSA 123.88, QED 0.28
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CCOCCOCCNC(=O)CNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: XIRQUXILNXIWDI-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Induction of ALK degradation in human NCI-H3122 cells after 16 hrs by immunoblot method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1002.59
Compound (SMILES): O=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ncnc4c3NCc3ccccc3O4)cc2)CC1
InChIKey: UGRRNNVOWVNZPJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet (unknown origin) using poly(Glu, Tyr)4:1 substrate and ATP incubated fro 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 511.51, ALogP 5.48, HBA 7, HBD 3, PSA 114.47, QED 0.29
Compound (SMILES): CN(C)c1c(Cc2cccc3ccccc23)cc(=O)n2c1SCC2C(=O)O.Cl
InChIKey: UWUOIWCWQIGMEB-UHFFFAOYSA-N
Target: Listeriolysin regulatory protein (SINGLE PROTEIN), Listeria monocytogenes serovar 1/2a (strain ATCC BAA-679 / EGD-e)
UniProt: P22262
Assay: Binding affinity to Listeria monocytogenes 6-His-tagged PrfA expressed in Escherichia coli BL21 (DE3) pLysS assessed as inhibition of protein binding with biotinylated hpt-DNA by SPR method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 380.47, ALogP 3.39, HBA 5, HBD 1, PSA 62.54, QED 0.75
Compound (SMILES): CC(C)(C)c1ccc(/C=N/NC(=O)c2ccccc2)cc1
InChIKey: RGKXWPCYOYNHPM-CPNJWEJPSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Agonist activity at human N-terminal alphaHis-SUMO-tagged ERRgamma-LBD (229 to 458 residues) expressed in Escherichia coli BL21 gold (DE3) cells assessed as decrease in RIP140 peptide recruitment after 2 hrs by TR-FRET assay
Measurement: EC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 280.37, ALogP 3.75, HBA 2, HBD 1, PSA 41.46, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccccc1CNCCOc1cc(F)ccc1Cl.Cl
InChIKey: LAQZVOKOLGVCNV-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1B-adrenoreceptor expressed in CHOK1 cell membranes after 60 mins by TopCount liquid scintillation counting method
Measurement: Ki > 120 nM (pChEMBL 6.921000003814697)
Descriptors: MW 357.83, ALogP 3.05, HBA 4, HBD 1, PSA 55.4, QED 0.77
Compound (SMILES): Cn1ccc2cc(-c3nn(C4CCc5ccccc5C4)c4ncnc(N)c34)cnc21
InChIKey: ZOYNYTJSNIECQF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human recombinant FLAG-tagged full length ATR expressed in mammalian cell line co-expressing human recombinant cMyc-tagged full length ATRIP
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 395.47, ALogP 3.69, HBA 7, HBD 1, PSA 87.44, QED 0.49
Compound (SMILES): Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2nn(CC3CC3)cc2c1=O
InChIKey: LIACRCHJSNGBEB-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of human recombinant ALDH1A3 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 420.51, ALogP 4.73, HBA 6, HBD 0, PSA 52.71, QED 0.33
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: MDBOMZXVBCMPLL-JXBBXVLESA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of acetyl choline-induced membrane currents pre-incubated for 5 mins prior to acetyl choline pulse at -70 mV potential by two-electrode voltage clamp assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 1473.82
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)O)c1cccc(C2CCCCC2)c1
InChIKey: LDUXERGDTJHKBZ-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human PAI-1 assessed as remaining enzyme activity by measuring p-nitroaniline release pre-incubated for 15 mins before 2 nM Spectrozyme tPA substrate addition for 15 mins using 5 nM enzyme and chromogenic substrate S-2288 by spectrophotometry
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 357.84, ALogP 5.34, HBA 2, HBD 2, PSA 66.4, QED 0.78
Compound (SMILES): Cc1cc(C)c2cc(C(=O)NC3CN(c4ncc(F)cc4Cl)C3)ccc2n1
InChIKey: IGCXDYDORWLAOV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 384.84, ALogP 3.66, HBA 4, HBD 1, PSA 58.12, QED 0.75
Compound (SMILES): O=C(O)c1cc(-c2ccc(S(=O)(=O)NCCCCO)s2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIKey: CVYUTLCUMGJFQP-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of MRS4174 from human P2Y14R expressed in CHO cells preincubated for 30 mins followed by MRS4174 addition measured after 30 mins by flow cytometric method
Measurement: IC50 = 8420 nM (pChEMBL 5.079999923706055)
Descriptors: MW 566.58, ALogP 4.43, HBA 8, HBD 3, PSA 134.41, QED 0.24
Compound (SMILES): FC(F)(F)c1ccc(-c2cn(-c3cc(Br)cc(-c4nnn[nH]4)c3)nn2)cc1
InChIKey: LGJRNAZERDGPIA-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of MRS4174 from human P2Y14R expressed in CHO cells preincubated for 30 mins followed by MRS4174 addition measured after 30 mins by flow cytometric method
Measurement: IC50 = 33100 nM (pChEMBL 4.480000019073486)
Descriptors: MW 436.19, ALogP 3.9, HBA 6, HBD 1, PSA 85.17, QED 0.53
Compound (SMILES): COc1ccc([C@@H](Oc2ccc(C#N)c(Cl)c2)[C@H](C)NC(=O)C(C)(F)F)cn1
InChIKey: ADTCHDOIIJGUKX-GTNSWQLSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone RED from human full length glucocorticoid receptor after 4 hrs by fluorescence polarization assay
Measurement: IC50 < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 409.82, ALogP 3.9, HBA 5, HBD 1, PSA 84.24, QED 0.75
Compound (SMILES): O=c1c2ccc(Cn3ccnc3)cc2oc2cc([N+](=O)[O-])ccc12
InChIKey: BKRHWHIHCFNRBV-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPTLC analysis
Measurement: IC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 321.29, ALogP 3.1, HBA 6, HBD 0, PSA 91.17, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=[Se])Nc2ccc(I)cc2)cc1
InChIKey: FXNHQTUZYHDCOC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 267.4 nM (pChEMBL 6.570000171661377)
Descriptors: MW 508.24
Compound (SMILES): Cn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(OCc5ccc(C(=O)Nc6ccccc6N)cc5)ccc34)n2)cn1
InChIKey: QJXVLXFGOHGSRH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human His-tagged c-Met cytoplasmic domain (956 to 1390 residues) expressed in baculovirus expression system using poly (Glu,Tyr)4:1 as substrate after 60 mins by spectrophotometric analysis
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 587.64, ALogP 4.68, HBA 10, HBD 2, PSA 139.18, QED 0.22
Compound (SMILES): CNC(=O)CC1CN(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1
InChIKey: OOFNAQQSGDHAKY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-tagged human RORgammat ligand binding domain expressed in human Jurkat cells by native IL17 promoter driven luciferase reporter gene assay
Measurement: EC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 546.49, ALogP 3.94, HBA 5, HBD 2, PSA 86.71, QED 0.56
Compound (SMILES): Cc1onc(C(=O)O)c1-c1cccc(-c2cc(Cl)c(O)c(Cl)c2)c1
InChIKey: RHLHXHOGVCAPFR-UHFFFAOYSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21 (DE3) assessed as residual activity
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 364.18, ALogP 5.03, HBA 4, HBD 2, PSA 83.56, QED 0.68
Compound (SMILES): Cc1n[nH]cc1-c1cc2c(s1)C(=O)NC(C)(CC(F)(F)F)N2C
InChIKey: LAEWHBYAMHWQBY-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7 in human HeLa cells assessed as reduction in MCM2 phosphorylation at ser40 residues after 7 hrs by Western blot analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 344.36, ALogP 3.29, HBA 4, HBD 2, PSA 61.02, QED 0.88
Compound (SMILES): CCc1cnc(N2CCC(c3nc(COc4ccc(/C=C5\CC(=O)N(c6ccccc6)C5=O)cc4F)cs3)CC2)nc1
InChIKey: YXMOLBIFYOEQFG-ZVHZXABRSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHOK1 cells co-expressing CRE-luciferase after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 583.69, ALogP 5.94, HBA 8, HBD 0, PSA 88.52, QED 0.19
Compound (SMILES): O=C(O)CS(=O)(=O)c1ccc(OCc2cccc(-c3ccccc3F)c2)cc1
InChIKey: CQJJXBNOLODWQE-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as increase in intracellular calcium flux by Fluo 4AM dye-based FLIPR assay
Measurement: EC50 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 400.43, ALogP 3.93, HBA 4, HBD 1, PSA 80.67, QED 0.65
Compound (SMILES): O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1ccccc1/C=C/c1cccnc1
InChIKey: OIIWVSKXOPXSPQ-BQYQJAHWSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta expressed in HEK293 cells co-expressing CMX-beta-galactosidase incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 464.14, ALogP 6.67, HBA 3, HBD 0, PSA 50.27, QED 0.25
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(N(Cc2ccncn2)C2CCCc3cccnc32)CC1
InChIKey: LUWOYTVQEFACAW-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 12G5-CXCL12 from CXCR4 in human HPBALL cells after 3 hrs by FACS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.55, ALogP 3.22, HBA 7, HBD 0, PSA 74.69, QED 0.75
Compound (SMILES): COc1cc(C(N)=O)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)n1
InChIKey: YDCFGVAUALAUGQ-IBGZPJMESA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) expressed in baculovirus infected insect cells assessed as reduction in hydrolysis of ATP to ADP after 1 to 2 hrs by ADP-MR121 633 tracer based fluorescence polarization assay
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 366.38, ALogP 0.2, HBA 6, HBD 2, PSA 118.64, QED 0.75
Compound (SMILES): CC(=O)N1c2ccccc2N(Cc2ccccc2)CC1C
InChIKey: BUTZOZNMAIBCJR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y390A mutant BD1 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 280.37, ALogP 3.45, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): COc1ccc(-c2c3c4cc(OC)c(OC)cc4oc(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O
InChIKey: POOSNVIGNTWMGQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) T790M/L858R double mutant preincubated for 30 mins followed by poly (Glu-Tyr) biotinylated peptide substrate addition measured after 30 mins in presence of ATP by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 513.5, ALogP 5.46, HBA 9, HBD 2, PSA 112, QED 0.29
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccc(NC(=O)CO)cc2)n1
InChIKey: WVUXKGMCPCJLAI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR E746_A750 deletion mutant in human PC9 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 498.97, ALogP 3.36, HBA 9, HBD 3, PSA 112.08, QED 0.43
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: VANCCRKYBVXGLS-NHCUHLMSSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 553.55, ALogP 2.77, HBA 7, HBD 5, PSA 178.64, QED 0.05
Compound (SMILES): COCCNc1nc(N[C@H]2CC[C@@H](NC(=O)NC(C)C)CC2)c2cc(-c3cccc(F)c3)ccc2n1
InChIKey: JTGSJAPEPMOZOM-SZPZYZBQSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18910
Assay: Agonist activity at rat NPR-A expressed in CHO cells assessed as increase in cGMP accumulation after 15 mins by fluorescent assay
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 494.62, ALogP 4.92, HBA 6, HBD 4, PSA 100.2, QED 0.32
Compound (SMILES): C[C@@H](NC(=O)c1ccc2c(=O)[nH]c(CCCCC(=O)O)cc2c1)c1ccc(F)cc1
InChIKey: MMCQWHSTXMUFRA-CQSZACIVSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTh2 expressed in HEK cells assessed as inhibition of DK-PGD2-mediated attenuation of forskolin-induced cAMP accumulation preincubated for 10 mins followed by forskolin stimulation measured after 10 to 60 mins by ELISA based chemiluminescence assay
Measurement: Ki = 703 nM (pChEMBL 6.150000095367432)
Descriptors: MW 410.45, ALogP 3.96, HBA 3, HBD 3, PSA 99.26, QED 0.49
Compound (SMILES): CC(Cc1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)c1)C(=O)O
InChIKey: YBZZMPQWPYBANH-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of sPLA2-10 (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins by NEFA based assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 406.36, ALogP 3.89, HBA 4, HBD 2, PSA 94.55, QED 0.65
Compound (SMILES): CC(C)(O)CNC(=O)CC1CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1S(=O)(=O)c1ccc(F)cc1
InChIKey: WKDNXLPZDBZVOG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-tagged human RORgammat ligand binding domain expressed in human Jurkat cells by native IL17 promoter driven luciferase reporter gene assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 586.53, ALogP 3.93, HBA 5, HBD 3, PSA 106.94, QED 0.43
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccc(OCCCN4CCC(C)CC4)cc3o2)cc1
InChIKey: CQWISNLSWROCGQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat brain AChE using acetylthiocholine iodide as substrate by spectroscopic method
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 407.51, ALogP 4.97, HBA 5, HBD 0, PSA 51.91, QED 0.52
Compound (SMILES): Cc1cccc(N2CCN(CCNC(=O)c3ccccn3)CC2)c1C
InChIKey: MGMQFVJCQZEPOR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in Sprague-Dawley rat brain cortex homogenates incubated for 30 mins by liquid scintillation spectrometry
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 338.46, ALogP 2.25, HBA 4, HBD 1, PSA 48.47, QED 0.91
Compound (SMILES): CC(C)C[C@H](NC(=O)OC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: SBHUNCJSGGMNPS-LNLFQRSKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Middle East respiratory syndrome-related coronavirus (isolate UnitedKingdom/H123990006/2012) (Betacoronavirus England 1) (Humancoronavirus EMC)
UniProt: K9N7C7
Assay: Inhibition of Middle East respiratory syndrome-related coronavirus 3CL protease using Dabcyl-KTSAVLQ/SGFRKME-Edans as substrate incubated for 30 mins followed by substrate addition measured after 1 hr by FRET assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 496.61, ALogP 1.74, HBA 7, HBD 3, PSA 143.14, QED 0.41
Compound (SMILES): COc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)nc(-c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2C)n1
InChIKey: ONZORSBLMVSQQU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal DYKDDDDK tagged biotinylated activated human recombinant BTK using FITC-labeled Srctide peptide substrate by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 580.69, ALogP 5.62, HBA 8, HBD 2, PSA 118.57, QED 0.29
Compound (SMILES): COc1ccc(COc2ccc(CN)cc2)cc1.Cl
InChIKey: GKHAHHOPEZBTAJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 243.31, ALogP 2.73, HBA 3, HBD 1, PSA 44.48, QED 0.88