lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)c2cc(C(=O)NC3CN(c4ccnc(OC(F)F)c4)C3)ccc2n1
InChIKey: PDKJRBDJSDOOQI-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 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 398.41, ALogP 3.47, HBA 5, HBD 1, PSA 67.35, QED 0.71
Compound (SMILES): COc1ccc(C(=O)c2ccc3c(ccn3S(=O)(=O)c3cccc(/C=C/C(=O)NO)c3)c2)cc1
InChIKey: OLERVUUNEGIAOP-LFYBBSHMSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using RHKKAc peptide as substrate
Measurement: IC50 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 476.51, ALogP 3.64, HBA 7, HBD 2, PSA 114.7, QED 0.18
Compound (SMILES): Cn1ncc2c(=O)n(CCc3ccccc3)c(SCc3cccc(F)c3)nc21
InChIKey: FIONBIHHASHFTL-UHFFFAOYSA-N
Target: Retinal dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94788
Assay: Inhibition of human recombinant ALDH1A2 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 394.48, ALogP 3.8, HBA 6, HBD 0, PSA 52.71, QED 0.37
Compound (SMILES): COc1ccc2c(c1)CCN(C(=O)CN(C)CC(=O)O)[C@H]2C(=O)Nc1cc(F)c([Si](C)(C)C)c(F)c1
InChIKey: IDHSAPXWODEGPZ-HSZRJFAPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY-labeled ligand from human His-tagged RORgammat after 20 mins by TR-FRET assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 519.62
Compound (SMILES): Cc1ccc(C[n+]2ccc(COc3ccc4c(C)cc(=O)oc4c3)cc2)cc1.[Br-]
InChIKey: VVLYCEJFLDQNDK-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to 180 secs by Ellman's method
Measurement: IC50 = 7.66 nM (pChEMBL 8.119999885559082)
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] 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 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.31, ALogP 2.86, HBA 2, HBD 1, PSA 35.25, QED 0.87
Compound (SMILES): O=C(CCN1CCc2ccccc2C1c1cccc(C(F)(F)F)c1)NO
InChIKey: VPNDNCYGWBYJFG-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HDAC2 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 > 100000 nM (pChEMBL 4)
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: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b NS5B polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells assessed as increase in calcium flux by aequorin-derived luminescence assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
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: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at vasopressin 1a receptor (unknown origin)
Measurement: EC50 > 1000 nM (pChEMBL 6)
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 presence of FAAH inhibitor PMSF by radioligand binding assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
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 mPGES1 in human A549 cells assessed as reduction in IL-1beta induced PGE2 production pretreated for 30 mins followed by IL-1beta addition measured after 16 to 20 hrs by HTRF method
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
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 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in Prostaglandin production by enzyme immunoassay
Measurement: IC50 = 9210 nM (pChEMBL 5.039999961853027)
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: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of Plasmodium falciparum DHFR using DHF as substrate preincubated for 15 mins followed DHF addition measured after 15 mins by spectrophotometric method
Measurement: IC50 = 55.6 nM (pChEMBL 7.25)
Descriptors: MW 457.49, ALogP 3.29, HBA 8, HBD 4, PSA 162.09, QED 0.23
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: IC50 = 7300 nM (pChEMBL 5.139999866485596)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFAR4 expressed in CHO cells assessed as beta-arrestin recruitment after 90 mins by luminescence assay
Measurement: EC50 = 396.2 nM (pChEMBL 6.400000095367432)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Wistar rat whole brain membranes after 45 mins by liquid scintillation counting method
Measurement: Ki = 1.33 nM (pChEMBL 8.880000114440918)
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), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
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: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b NS5B polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 298 nM (pChEMBL 6.53000020980835)
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/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells measured after 1 hr by Hoechst 33258 staining based fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 502.62, ALogP 3.6, HBA 9, HBD 2, PSA 110.09, QED 0.32
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: Inhibition of full length human N-terminal MAHHHHHH-tagged ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate after 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 6 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.48, ALogP 3.27, HBA 6, HBD 1, PSA 82.91, QED 0.46
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: Agonist activity at human GPR40 assessed as increase in intracellular calcium flux by cell based FLIPR assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
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 CMV-fused VDR (unknown origin) expressed in HEK293T cells assessed as reduction in 24-hydroxylase promoter mediated transcriptional activity by luciferase reporter gene assay
Measurement: IC50 = 10100 nM (pChEMBL 5)
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: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: Per2 Assay: Compounds were screened by using a high-throughput circadian assay system as previously described in Zhang, E. E. et al. Cell, 2009, 139, 199-210. In brief, stable U20S reporter cells harboring Per2-dLuc were plated at a density of 30,000 cells/well in Corning 96-well, solid white, flat bottom, TC-treated microplates (Corning), and incubated for 48 hours at 37° C. in the presence of 5% CO2 in a medium of Dulbecco's Modified Eagle Medium (DMEM) supplemented with 10% fetal bovine serum (FBS) and penicillin (100 units/mL)-streptomycin (100 μg/mL). Compounds of formula I are solubilized in dimethylsulfoxide (DMSO), typically at a concentration of 2 mg/mL. DMSO stocks are then serially diluted in DMSO, typically diluting 3-fold for each dilution step. Following the 48 h period, cell culture medium is removed from plated cells and cells are synchronized with 200 μL/well of complete cell culture medium (described above), supplemented with 5 μM forskolin (Tocris) and 1 mM beetle luciferin (Promega). Immediately following synchronization, 1 μL of compound dilution is added to each well. Plates are sealed, shaken briefly, and gene expression was monitored by measuring luminescence (Tecan Infinite M200 or Tecan Infinite M200 Pro) continuously for a minimum of 3 days at 35° C. Raw luminescence data (counts) are first analyzed using Multicycle software (Actimetrics, Inc.) to determine the amplitude (amp), period, and phase (phz) for each compound concentration. The period length for control wells (i.e. no compound, DMSO only) should be 26-30 h. Amp data are then plotted against the logarithm compound concentration (M) and analyzed by nonlinear regression analysis to determine the EC50.
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP,55-940 from recombinant human CB2 receptor expressed in HEK293 EBNA cell membranes after 90 mins by microbeta scintillation counting method
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
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: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: Inhibition of GCK (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 587.61, ALogP 6.92, HBA 6, HBD 2, PSA 103.35, QED 0.25
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta LBD after 2 hrs in absence of light by competitive fluorometric binding assay
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of recombinant human DPP8 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): 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: IC50 = 4300 nM (pChEMBL 5.369999885559082)
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 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 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: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b NS5B polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 459.5, ALogP 2.9, HBA 5, HBD 1, PSA 99.93, QED 0.65
Compound (SMILES): CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC(=O)N/N=C/c1ccccc1
InChIKey: RBIPDGXUUCCTDE-FYJGNVAPSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human GST-tagged PDE7A expressed in baculovirus infected Sf9 insect cells using cAMP as substrate after 10 mins by PDE-Glo Phosphodiesterase Assay
Measurement: IC50 = 48900 nM (pChEMBL 4.309999942779541)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at 10 nM to 10 uM at holding potential of -80 mV measured after 5 mins by QPatch automated patch clamp electrophysiology method
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using peptide substrate measured after 45 mins by IMAP assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant 5-HT2B receptor (unknown origin) expressed in HEK293 cells assessed as increase in [3H]-inositol phosphate accumulation by scintillation counting method
Measurement: EC50 = 489 nM (pChEMBL 6.309999942779541)
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 receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R 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 > 10000 nM (pChEMBL 5)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (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 = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 363.4, ALogP 1.11, HBA 5, HBD 4, PSA 124.6, QED 0.45
Compound (SMILES): Cl.FCCOc1cccc(CCN2CCC(CCc3ccccc3)CC2)c1
InChIKey: XRPGCXBZHSJUTJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at dopamine transporter in rat striatal synaptosomes preincubated for 5 mins followed by radioligand addition measured after 10 mins by scintillation spectrometry
Measurement: Ki = 1960 nM (pChEMBL 5.710000038146973)
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: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: Per2 Assay: Compounds were screened by using a high-throughput circadian assay system as previously described in Zhang, E. E. et al. Cell, 2009, 139, 199-210. In brief, stable U20S reporter cells harboring Per2-dLuc were plated at a density of 30,000 cells/well in Corning 96-well, solid white, flat bottom, TC-treated microplates (Corning), and incubated for 48 hours at 37° C. in the presence of 5% CO2 in a medium of Dulbecco's Modified Eagle Medium (DMEM) supplemented with 10% fetal bovine serum (FBS) and penicillin (100 units/mL)-streptomycin (100 μg/mL). Compounds of formula I are solubilized in dimethylsulfoxide (DMSO), typically at a concentration of 2 mg/mL. DMSO stocks are then serially diluted in DMSO, typically diluting 3-fold for each dilution step. Following the 48 h period, cell culture medium is removed from plated cells and cells are synchronized with 200 μL/well of complete cell culture medium (described above), supplemented with 5 μM forskolin (Tocris) and 1 mM beetle luciferin (Promega). Immediately following synchronization, 1 μL of compound dilution is added to each well. Plates are sealed, shaken briefly, and gene expression was monitored by measuring luminescence (Tecan Infinite M200 or Tecan Infinite M200 Pro) continuously for a minimum of 3 days at 35° C. Raw luminescence data (counts) are first analyzed using Multicycle software (Actimetrics, Inc.) to determine the amplitude (amp), period, and phase (phz) for each compound concentration. The period length for control wells (i.e. no compound, DMSO only) should be 26-30 h. Amp data are then plotted against the logarithm compound concentration (M) and analyzed by nonlinear regression analysis to determine the EC50.
Measurement: EC50 = 422 nM (pChEMBL 6.380000114440918)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 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 = 1350 nM (pChEMBL 5.869999885559082)
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 alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of full-length N-terminal GST-fused human PKC-alpha expressed in baculovirus expression system using (5FAM) RFARKGSLRQKNV as substrate after 60 mins by caliper assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
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 His-tagged lambda phosphatase pre-treated N-terminal DYKDDDDK tagged and biotinylated BTK unactivated form (unknown origin) using FITC-labeled Srctide substrate and ATP by microfluidic mobility shift assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
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 KARPAS299 cells after 16 hrs by immunoblot method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1002.59
Compound (SMILES): CS(=O)(=O)c1ccccc1CNCCOc1cc(F)ccc1Cl.Cl
InChIKey: LAQZVOKOLGVCNV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1A-adrenoreceptor expressed in CHOK1 cell membranes after 60 mins by TopCount liquid scintillation counting method
Measurement: Ki > 270 nM (pChEMBL 6.568999767303467)
Descriptors: MW 357.83, ALogP 3.05, HBA 4, HBD 1, PSA 55.4, QED 0.77
Compound (SMILES): Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2nn(CC3CC3)cc2c1=O
InChIKey: LIACRCHJSNGBEB-UHFFFAOYSA-N
Target: Retinal dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94788
Assay: Inhibition of human recombinant ALDH1A2 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha6/alpha3beta4 nAChR 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 = 178 nM (pChEMBL 6.75)
Descriptors: MW 1473.82
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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 384.84, ALogP 3.66, HBA 4, HBD 1, PSA 58.12, QED 0.75
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: Transactivation activity at glucocorticoid receptor (unknown origin) expressed in human ChaGoK1 cells incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
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 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate after 30 mins by HPTLC analysis
Measurement: IC50 = 135.1 nM (pChEMBL 6.869999885559082)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 6760 nM (pChEMBL 5.170000076293945)
Descriptors: MW 508.24
Compound (SMILES): Cn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(OCc5ccc(C(=O)Nc6ccccc6N)cc5)ccc34)n2)cn1
InChIKey: QJXVLXFGOHGSRH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length HDAC1 expressed in baculovirus infected Sf9 insect cells using biotinylated lysine 9 acetylated histone H3 (1 to 21 residues) as substrate incubated for 5 mins followed by substrate addition measured after 60 mins by HTRF assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
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: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GAL4-tagged human LXRalpha assessed as receptor activation expressed in African green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 2403 nM (pChEMBL 5.619999885559082)
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 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis ptpB
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
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: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged DBF4 (1 to 674 residues) expressed in baculovirus expression system using His-tagged MCM2 as substrate preincubated for 10 mins followed by ATP addition by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 344.36, ALogP 3.29, HBA 4, HBD 2, PSA 61.02, QED 0.88
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 HEK293 cells harboring NFkB-Luc assessed as reduction in NFkB signal after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
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 Y97A mutant BD2 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
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 wild type EGFR (696 to C-terminal residues) (unknown origin) 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/T790M mutant in human growth-resistant PC9 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
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 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
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), Homo sapiens
UniProt: P16066
Assay: Agonist activity at human NPR-A expressed in CHO cells assessed as increase in cGMP accumulation after 30 mins by radioimmunoassay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 494.62, ALogP 4.92, HBA 6, HBD 4, PSA 100.2, QED 0.32
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 = 100 nM (pChEMBL 7)
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 subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR in human HepG2 cells by receptor transactivation assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 586.53, ALogP 3.93, HBA 5, HBD 3, PSA 106.94, QED 0.43
Compound (SMILES): Cc1cccc(N2CCN(CCNC(=O)c3ccccn3)CC2)c1C
InChIKey: MGMQFVJCQZEPOR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from serotonin 5-HT2A receptor in Sprague-Dawley rat brain cortex homogenates incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki > 10000 nM (pChEMBL 5)
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), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS 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 = 2100 nM (pChEMBL 5.679999828338623)
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 unactivated human recombinant BTK using FITC-labeled Srctide peptide substrate by by mobility shift assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
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] 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 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 243.31, ALogP 2.73, HBA 3, HBD 1, PSA 44.48, QED 0.88
Compound (SMILES): O=C(NCCCN1CCN(C(=O)c2ccco2)CC1)c1ccccn1
InChIKey: XJJWAEHLGMVKIN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from serotonin 5-HT2A receptor in Sprague-Dawley rat brain cortex homogenates incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki = 1.68 nM (pChEMBL 8.779999732971191)
Descriptors: MW 342.4, ALogP 1.25, HBA 5, HBD 1, PSA 78.68, QED 0.8
Compound (SMILES): COc1cnc(NC(=O)c2ccc(CN3C(=O)c4ccc(Cl)cc4NC(=O)[C@H]3Cc3ccccn3)cc2)nc1
InChIKey: PHTYWSCLNUPLDQ-XMMPIXPASA-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 542.98, ALogP 3.99, HBA 7, HBD 2, PSA 126.41, QED 0.36
Compound (SMILES): COc1ccc2cc(C(C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc2c1
InChIKey: AMYIARUUMISUFR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 384.46, ALogP 3.24, HBA 4, HBD 2, PSA 98.49, QED 0.71
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)cc(N2CCN(S(C)(=O)=O)CC2)n1
InChIKey: HGVLGUUPPJPJRR-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110beta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 523.57, ALogP 1.68, HBA 10, HBD 0, PSA 105.92, QED 0.48
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3cn4c(-c5ccc(C(=O)NO)cc5)cnc4cn3)cc2)CC1
InChIKey: CQPDKJQEKIKEFC-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of GST-tagged MNK1 (37 to 341 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using JH3 peptide as substrate preincubated for 10 mins followed by substrate and ATP addition measured after 60 mins
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 456.51, ALogP 2.57, HBA 7, HBD 2, PSA 103.07, QED 0.36
Compound (SMILES): COc1ccccc1C1CCN(C(=O)/C=C/c2ccc(NC(C)=O)nc2)C1
InChIKey: OXMDBWMQMHXHKS-CSKARUKUSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH after 10 mins by fluorescence assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 365.43, ALogP 3.08, HBA 4, HBD 1, PSA 71.53, QED 0.83
Compound (SMILES): COc1ccc(C(N)=O)c(C)n1
InChIKey: NLTGZBGPHCEQHU-UHFFFAOYSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human NNMT using nicotinamide as substrate preincubated for 30 mins followed by substrate addition in presence of AdoMet and measured after 1 hr by LC-MS/MS analysis
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 166.18, ALogP 0.5, HBA 3, HBD 1, PSA 65.21, QED 0.7
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@@H]1C[C@@H]1CCN3S(C)(=O)=O
InChIKey: HQHFICNBZSKHED-DZGCQCFKSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b NS5B polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 428.49, ALogP 3.87, HBA 4, HBD 1, PSA 79.62, QED 0.69
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(NC(=O)c3ccc(I)cc3)cc12)C(=O)O
InChIKey: RTOXAGKQXWWMGB-QFIPXVFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using Mca-Pro-Leu-Gly-Leu-Dpa(Dnp)-Ala-Arg-NH2 as substrate after 30 mins by fluorescence spectrometry
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 592.41, ALogP 4.83, HBA 5, HBD 3, PSA 125.71, QED 0.26
Compound (SMILES): CC(C)COc1ccccc1CNC(=O)c1c2c(c(Cl)n1C)C[C@H](C)[C@@H](C)C2
InChIKey: FGJCFKJUONTFRL-HOTGVXAUSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant human Cav3.2 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 402.97, ALogP 5.01, HBA 3, HBD 1, PSA 43.26, QED 0.74
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccncc2)cc(OC)c1
InChIKey: FSJSMAUYGXKRCX-ONEGZZNKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 expressed in yeast microsomal membranes using 3-cyano-7-ethoxycoumarin as substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 269.3, ALogP 2.99, HBA 4, HBD 0, PSA 48.42, QED 0.62
Compound (SMILES): Cc1nc2c(F)cc(-c3cc(Nc4cnc(CN5CCN(CC(F)(F)F)CC5)cn4)ncn3)cc2n1C(C)C
InChIKey: USBNWJQZRGQXPN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin) using U-light as substrate preincubated for 1 hr followed by EDTA addition measured after 1 hr by LANCE Ultra kinase assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 543.57, ALogP 4.74, HBA 9, HBD 1, PSA 87.89, QED 0.33
Compound (SMILES): O=S(=O)(Oc1cccc(Br)c1)C1CC2OC1C(c1ccc(/C=C/c3cc(O)cc(O)c3)cc1)=C2c1ccc(O)cc1
InChIKey: RMVMWNDARWRAFT-SNAWJCMRSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta LBD after 2 hrs in absence of light by competitive fluorometric binding assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 633.52, ALogP 6.6, HBA 7, HBD 3, PSA 113.29, QED 0.16
Compound (SMILES): C#Cc1cc2nsnc2cc1N
InChIKey: BLLBUUTUIRJMFA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using 3-o-methylfluorescein phosphate as substrate by fluorescence assay
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 175.22, ALogP 1.25, HBA 4, HBD 1, PSA 51.8, QED 0.48
Compound (SMILES): Cc1ccc(-c2cc(SNC3CCCC3)nnc2-c2ccc(C)cc2)cc1
InChIKey: SXNOITRYWQUKRY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP,55-940 from recombinant human CB2 receptor expressed in HEK293 EBNA cell membranes after 90 mins by microbeta scintillation counting method
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 375.54, ALogP 5.97, HBA 4, HBD 1, PSA 37.81, QED 0.56
Compound (SMILES): CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cc(C#N)c(=O)n(C)c2)c1)c1ccccc1
InChIKey: BRWSNNZKIVUTKT-LOSJGSFVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor (unknown origin) expressed in human ChaGoK1 cells incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 519.55, ALogP 4.51, HBA 7, HBD 1, PSA 101.94, QED 0.37
Compound (SMILES): CCCc1nc(C)c2c(=O)[nH]c(-c3cc(Cc4ccc(C(=O)NO)s4)ccc3OCC)nn12
InChIKey: UVAOACDYKCHCQN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus infected sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 793 nM (pChEMBL 6.099999904632568)
Descriptors: MW 467.55, ALogP 3.52, HBA 8, HBD 3, PSA 121.61, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1Cc2ccc(cc2)OC/C=C/COc2ccc(cc2)C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: GJFYGBWLQYGGKV-ARWJZCBYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in CHO cells after 90 mins by scintillation counting analysis
Measurement: Ki = 903 nM (pChEMBL 6.039999961853027)
Descriptors: MW 1661.04
Compound (SMILES): CCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2ccc(C(C)C#N)c(C(F)(F)F)c2)c(F)c1
InChIKey: UNQRFBPIZOYNKG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR using cisbio TK biotin-peptide as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 = 91.7 nM (pChEMBL 7.039999961853027)
Descriptors: MW 487.45, ALogP 5.41, HBA 4, HBD 2, PSA 94.98, QED 0.44
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC3(CC2)Cc2ccccc2C3=O)CC1
InChIKey: MTRAJYSJPCFFJI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 536.63, ALogP 3.12, HBA 6, HBD 0, PSA 90.89, QED 0.51
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(c5ccccc5)C[C@@]4(C(=O)CF)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: SAPRMHTYJTVTNH-PNUMOUSNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Induction of nuclear translocation of human recombinant ProLabel-tagged glucocorticoid receptor expressed in CHO-K1 cells after 3 hrs by luminescence method
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 499.57, ALogP 4.58, HBA 4, HBD 1, PSA 57.61, QED 0.66
Compound (SMILES): COc1ccc2ccccc2c1/C=N/NC(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: GMQLDADYHGGEBI-YZSQISJMSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H using RNA-DNA hybrid duplex after 30 mins by FRET-based microplate fluorescence assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 396.45, ALogP 5.4, HBA 4, HBD 1, PSA 59.92, QED 0.35
Compound (SMILES): CCC(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C)(C#N)CC2)CC1
InChIKey: SJPGPRUBXSHHHJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 437.52, ALogP 3.2, HBA 5, HBD 0, PSA 80.54, QED 0.74
Compound (SMILES): CCN1CCc2nc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(CC(C)C)c5c4)n3)ccc2C1
InChIKey: DUVHHQQAOCWCPF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/Cyclin-B using ULight-substrate after 1 hr by LANCE assay
Measurement: IC50 = 11495 nM (pChEMBL 4.940000057220459)
Descriptors: MW 477.56, ALogP 5.25, HBA 7, HBD 1, PSA 71.76, QED 0.41