lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)[C@@H]1CCN(c2ccc(Cl)c(C(F)(F)F)c2)C1
InChIKey: XTYYFZCQCKEYKG-SSDOTTSWSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 293.67, ALogP 3.27, HBA 2, HBD 1, PSA 40.54, QED 0.91
Compound (SMILES): Brc1cc2c(s1)CCC(NCCCc1ccccc1)CC2
InChIKey: COEFOOWNWLEYHU-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human recombinant GluN2B expressed in mouse L(tk-) cell membranes co-expressing GluN1a incubated for 120 mins by scintillation counting method
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 364.35, ALogP 4.98, HBA 2, HBD 1, PSA 12.03, QED 0.58
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@H]3CC[C@H](OC(=O)[C@@H]4CC4(F)F)CC3)c12
InChIKey: BIIGDQLBRHHTPY-NHCYSSNCSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-tagged human JAK1 catalytic domain (850 to 1154 residues) incubated for 40 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 351.35, ALogP 2.78, HBA 4, HBD 2, PSA 87.84, QED 0.83
Compound (SMILES): Nc1ncnc2c1c(Oc1cc(-c3ccccc3)ccn1)nn2C1CC1
InChIKey: WBTFDKIUUDTYNJ-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition Assay: Certain of the compounds prepared as described above were assayed to determine their IC50 for inhibition of T. gondii CDPK1 (tgCDPK1). At least three independent replicates of the assay were conducted for each compound tested.
Measurement: IC50 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 344.38, ALogP 3.6, HBA 7, HBD 1, PSA 91.74, QED 0.61
Compound (SMILES): Cc1cc(C)c(-c2ncc[nH]2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: BEZRNHWRVKFZJX-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of SMO-mediated Hedgehog signaling pathway in mouse C3H10T1/2 cells assessed as reduction in sonic hedgehog-induced osteoblast differentiation by measuring alkaline phosphatase activity incubated for 72 hrs
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 398.47, ALogP 4.92, HBA 4, HBD 2, PSA 79.9, QED 0.48
Compound (SMILES): O=[N+]([O-])C1C(Cc2c[nH]cn2)NC2(c3ccccc3-c3nc4ccccc4nc32)C1c1ccccc1
InChIKey: LOSDALWTUOUYIS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 474.52, ALogP 4.22, HBA 6, HBD 2, PSA 109.63, QED 0.3
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)CCCCCCCCCCCCNC(=O)NCCCC[C@H](NC(=O)Cc4csc(=N)n4C)C(=O)N[C@@H](Cc4cn(Cc5ccccc5)c[n+]4C)C(=O)NC4CCN(C)CC4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: NRGRXSJEBMTDCF-NTGUUYCISA-O
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-apelin-13 from EGFP-fused human APJ receptor delta16 mutant stably expressed in HEK293 cells by FRET assay
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 1390.87
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccc(C)cc4)cccn23)cn1.Cl
InChIKey: CUXBJUWIQYSNEW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulatory activity of gamma secretase in human SKNBE2 cells assessed as decrease in Abeta42 levels incubated for 6 hrs by sandwich ELISA
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 400.48, ALogP 4.34, HBA 5, HBD 1, PSA 68.52, QED 0.52
Compound (SMILES): CN1CC(C(=O)N[C@@H](CCCCCC(=O)c2ncco2)c2ncc(-c3ccc(F)cc3)[nH]2)C1
InChIKey: DHDVNZCBVBNUML-IBGZPJMESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant FLAG-tagged HDAC1 expressed in HEK293F cells using FLUOR DE LYS as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 453.52, ALogP 3.76, HBA 6, HBD 2, PSA 104.12, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2ccccc2)C(=O)CN(Cc2ccccc2)Cc2ccccc2)cc1
InChIKey: RJNIHLLGRIOAEL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 865.9 nM (pChEMBL 6.059999942779541)
Descriptors: MW 527.69, ALogP 4.61, HBA 4, HBD 1, PSA 83.71, QED 0.29
Compound (SMILES): COc1cccc(-c2ccc(C(OC3CN(C#N)C3)c3ccccc3)cc2)c1
InChIKey: SGFMJKFESZEQMF-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of activated human NAAA using fluorogenic PAMCA and N-4-methylcoumarin as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 370.45, ALogP 4.63, HBA 4, HBD 0, PSA 45.49, QED 0.59
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2nc3ccc(C(=O)O)cc3n2CC(C)(C)C)cc1
InChIKey: YYGGOFOHOFUPJW-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-fused FXR-LBD (unknown origin) incubated with Fluorecein-SRC2-2 coactivator peptide as substrate by TR-FRET assay
Measurement: EC50 = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 592.52, ALogP 9.11, HBA 6, HBD 1, PSA 90.38, QED 0.19
Compound (SMILES): CC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: RSKRENNUSOLYKR-ZPBGSLHZSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of LMP2 in human 20S immunoproteasome using Ac-PAL-AMC as substrate after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 21.66 nM (pChEMBL 7.659999847412109)
Descriptors: MW 590.72, ALogP 2.4, HBA 6, HBD 3, PSA 137.21, QED 0.31
Compound (SMILES): O=S(=O)(Nc1ccccc1SSc1ccccc1NS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl)c1cc(Cl)c(Cl)cc1Cl
InChIKey: GPAWQZJLNFOMKW-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 735.37, ALogP 10.01, HBA 6, HBD 2, PSA 92.34, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc(COc2ccc(CNC(=O)[C@@H]3CCC(=O)N3Cc3ccccc3)cc2)cc1
InChIKey: OGRXLVJUXOORAU-DEOSSOPVSA-N
Target: Ataxin-2 (SINGLE PROTEIN), Mus musculus
UniProt: O70305
Assay: Inhibition of recombinant mouse N-terminal polyHis-tagged ATX-beta (Ser49 to Ile862 residues) expressed in HEK293 cells assessed as reduction in cleavage of LPC into LPA and choline using LPC(16:0) as substrate by Amplex red reagent based fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 493.59, ALogP 2.72, HBA 5, HBD 2, PSA 118.8, QED 0.48
Compound (SMILES): CNC(=O)c1ccc2c(c1)N(c1cnc(OC)c(S(=O)(=O)NC)c1)CCO2
InChIKey: IEIGKQPFWRSCJT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 392.44, ALogP 0.89, HBA 7, HBD 2, PSA 109.86, QED 0.78
Compound (SMILES): Cc1nnc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCCCC3c2ccc(F)c(F)c2F)o1
InChIKey: KOWXCXGYVJQWGF-TXWAPCLOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in total amyloid beta (1 to 42 residues) production measured after 24 hrs by AlphaLISA assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 473.5, ALogP 4.03, HBA 8, HBD 1, PSA 84.9, QED 0.57
Compound (SMILES): CO[C@H]1CN[C@H](CNc2cc(NCc3ccccc3)n3ncc(C(C)C)c3n2)C1
InChIKey: XJHDRCOXVVOGNQ-ZWKOTPCHSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 394.52, ALogP 3.25, HBA 7, HBD 3, PSA 75.51, QED 0.54
Compound (SMILES): COc1cc(C)c2[nH]ccc2c1CN1CC[C@H](OC)C[C@H]1c1ccc(C(=O)O)cc1
InChIKey: MNWOIQKVANULGE-RXVVDRJESA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Inhibition of human serine protease factor B by TR-FRET based competition binding assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 408.5, ALogP 4.54, HBA 4, HBD 2, PSA 74.79, QED 0.63
Compound (SMILES): CC1CCCCN1c1ncnc2[nH]ccc12
InChIKey: TUDFWDRQFZNJSM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (780 to end residues) expressed in baculovirus infected Sf9 cells using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 216.29, ALogP 2.34, HBA 3, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): Cc1cccc(C2=NN(c3ccc(C(=O)N4CCOCC4)cc3)C(c3ccc4ccccc4c3)C2)c1
InChIKey: VVABOITYOWKKSH-UHFFFAOYSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC (unknown origin) assessed as inhibition of APC-Asef protein-protein interaction after 2 hrs by fluorescence polarization immunoassay
Measurement: IC50 = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 475.59, ALogP 5.98, HBA 4, HBD 0, PSA 45.14, QED 0.36
Compound (SMILES): CCCCOc1nc(N)c2[nH]c(=O)n(CC3CCN(CCO)CC3)c2n1.Cl
InChIKey: YAVIORZCFAPDCR-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells assessed as induction of NFKappaB activity after 24 hrs by SEAP reporter gene assay
Measurement: EC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 364.45, ALogP 0.58, HBA 8, HBD 3, PSA 122.29, QED 0.59
Compound (SMILES): CC1CN(CC(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)S(=O)(=O)N(c2ccccn2)C1
InChIKey: VONJHVLNOJNDHP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHOK1 cells using XL665-labeled cortisol as substrate measured after 24 hrs by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 461.59, ALogP 0.88, HBA 5, HBD 2, PSA 125.7, QED 0.67
Compound (SMILES): CC(C)Oc1cncc(-c2ccc3[nH]nc(C(=O)NCC4CCOCC4)c3c2)c1
InChIKey: GIGLFCYZHQSMBV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant full length human N-terminal GST-tagged GSK3beta (1 to 420 end residues) expressed in baculovirus expression system using unphosphorylated peptide as substrate incubated enzyme-substrate mixture for 90 mins in presence of ATP by LANCE assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 394.48, ALogP 3.57, HBA 5, HBD 2, PSA 89.13, QED 0.67
Compound (SMILES): CCCc1cn(CCOc2ccc(OC3CCCNCC3)cc2)c(-c2cc3sccc3n2C)n1
InChIKey: OYXWWPVOCBYHJK-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 expressed in Escherichia coli using biotinylated H3K4me as substrate by TR-FRET assay
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 478.66, ALogP 5.66, HBA 7, HBD 1, PSA 53.24, QED 0.34
Compound (SMILES): O=C(O)C1CCN(c2ccc(F)cc2)C1
InChIKey: YJGOVCVVOBKAOW-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 209.22, ALogP 1.74, HBA 2, HBD 1, PSA 40.54, QED 0.81
Compound (SMILES): CC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)CN2CCOCC2)cc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: YFIDNTNWKHGBCQ-CLFOAKAGSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of LMP2 in human 20S immunoproteasome using Ac-PAL-AMC as substrate after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 90.87 nM (pChEMBL 7.039999961853027)
Descriptors: MW 656.78, ALogP 0, HBA 9, HBD 4, PSA 178.78, QED 0.19
Compound (SMILES): COc1cccc(N2C(=O)CC(S)C2=O)c1
InChIKey: CWPCXCMPMHONOI-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa PA14 LasB using 2-Aminobenzoyl-AlaGly-Leu-Ala-4-Nitrobenzylamide as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 40200 nM (pChEMBL 4.400000095367432)
Descriptors: MW 237.28, ALogP 1.26, HBA 4, HBD 1, PSA 46.61, QED 0.62
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(CNCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: BULBBWSMORELAY-HXUWFJFHSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Pulldown Assay: Jurkat cells were treated with DMSO or concentration of compound indicated. 6 hours after treatment, cells were washed and harvested by resuspending in lysis buffer (50 mM Hepes pH 7.4, 150 mM NaCl, 1% NP-40, 5 mM EDTA, protease and phosphatase inhibitors) and lysing on ice 30 minutes. Lysates were cleared by centrifugation at 15,000 rpm 30 minutes. Biotin-labeled THZ1 was added to 1 μM to lysates and rotated at 4° C. overnight. Streptavidin-agarose beads were washed and 30 μL slurry was added to each lysate and rotated for 1 hour at 4° C. Beads were washed 5 times with lysis buffer and 50 μL 2×LDS buffer was added to each sample. Samples were boiled and equal volume of protein was loaded onto gel. Gel was transferred to nitrocellulose and blotted for Cyclin K and Cyclin H.
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 522.68, ALogP 4.56, HBA 8, HBD 3, PSA 112.39, QED 0.35
Compound (SMILES): CN(C)c1cc(O)c(C(=O)O)cc1C#Cc1cccc(NC(=O)C(=O)O)c1
InChIKey: GNKSSXOYTYJLKA-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 368.35, ALogP 1.58, HBA 5, HBD 4, PSA 127.17, QED 0.48
Compound (SMILES): Cn1nccc1-c1cc(C(F)(F)F)ccc1[C@H]1CCOc2cc(S(=O)(=O)Nc3ncccn3)ccc21
InChIKey: LARCZEQUTRFGKA-GOSISDBHSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20 mins followed by veratridine stimulation by 1X red membrane potential dye based FLIPR assay
Measurement: IC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 515.52, ALogP 4.61, HBA 7, HBD 1, PSA 99, QED 0.42
Compound (SMILES): CCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O
InChIKey: PBTCGPITOGPANY-KUFMOJEASA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Agonist activity at LPA1 receptor (unknown origin) stably expressed in rat RH7777 cells assessed as increase in intracellular calcium level by Fluo-4 NW dye based fluorescence assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 450.55, ALogP 5.43, HBA 5, HBD 3, PSA 113.29, QED 0.09
Compound (SMILES): CN[C@@H]1C[C@@H]2[C@@H](C[C@@](N)(C(=O)O)[C@H]2CCCB(O)O)[C@@H]1F
InChIKey: MGCHZOBLCXFANK-JYMMUIJESA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human arginase1 in presence of DNTB by thio ornithine generation assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 302.16
Compound (SMILES): c1ccc2sc(-c3cnn4cccnc34)nc2c1
InChIKey: SAZAMNXEWSKXHU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Binding affinity to wild-type human partial length JAK1 JH2 pseudokinase domain (R537 to D855 residues) expressed in mammalian expression system at 10 uM by Kinomescan method relative to control
Measurement: Kd = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 252.3, ALogP 3.01, HBA 5, HBD 0, PSA 43.08, QED 0.52
Compound (SMILES): O=C(NC1CN(C2CN(C(=O)c3ccc4c(ccn4-c4ccc(F)cc4)c3)C2)C1)c1nccs1
InChIKey: PHUNPYNLWWHBFX-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Reversible inhibition of wild type human MAGL using 4-methylumbelliferyl butyrate as substrate measured after 5 mins by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 475.55, ALogP 3.16, HBA 6, HBD 1, PSA 70.47, QED 0.48
Compound (SMILES): CN(C)CCCCCSC1=Nc2ccccc2C(CC(=O)NCc2ccccc2)N1c1ccc(-c2ccc(F)cc2)cc1
InChIKey: BEBQCGDGOGLAMW-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of human Cav3.3 expressed in tsA-201 cells by patch clamp electrophysiology
Measurement: IC50 = 9060 nM (pChEMBL 5.039999961853027)
Descriptors: MW 594.8, ALogP 8.21, HBA 5, HBD 1, PSA 47.94, QED 0.17
Compound (SMILES): O=C(CCc1ccc(OCc2ccccc2)cc1)NCC1CCN(CCCc2ccccc2)CC1
InChIKey: PUKVJUQSXWNJOY-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant human full length C-terminal His6-tagged LTA4H expressed in Escherichia coli BL21 DE3 cells assessed as reduction in amino-4-methylcoumarin formation using L-arginine-7-amino-4-methylcoumarin as substrate incubated for 30 mins followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 470.66, ALogP 5.66, HBA 3, HBD 1, PSA 41.57, QED 0.37
Compound (SMILES): Cc1cnc(NC(=O)/C(=N/N2CCCC2)c2ccc(S(=O)(=O)C3CC3)cc2)s1
InChIKey: RXPURHNVRDSZSP-OQKWZONESA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 418.54, ALogP 2.83, HBA 7, HBD 1, PSA 91.73, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(N3CCN(C)CC3)c2)cc1Nc1nccc(-c2ccc(F)cc2)n1
InChIKey: PTVPYBZKLVYENB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged SRC (1 to 536 residues) expressed in baculovirus expression system using FAM-labelled P4 peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.59, ALogP 5.34, HBA 6, HBD 2, PSA 73.39, QED 0.38
Compound (SMILES): O=C(O)C(=O)O.c1ccc(CC2CCN(C[C@@H]3CS[C@]4(CCc5ccccc54)S3)CC2)cc1
InChIKey: BVVOROYVDXNGFU-NOURSWRJSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-pentazocine from human Sigma 1 receptor by radioligand displacement assay
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 395.64, ALogP 5.59, HBA 3, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(F)cc3)n2)cc1
InChIKey: PHXUIYLXHHIVBB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 418.48, ALogP 2.98, HBA 7, HBD 2, PSA 115.04, QED 0.34
Compound (SMILES): O=c1ccc(-c2cc(C(F)(F)F)c3nn([C@@H]4CCNC[C@@H]4F)cc3c2)c2n1CCC2
InChIKey: WLDNDKUPNXWOSV-FUHWJXTLSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Displacement of 2-((1E,3E,5E)-5-(3,3-Dimethyl-1-(6-((4-(((3-methyl-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyridin-2-yl)oxy)methyl)bicyclo[2.2.2]octan-1-yl)amino)-6-oxohexyl)-5-sulfoindolin-2-ylidene)penta-1,3-dien-1-yl)-1-ethyl-3,3-dimethyl-5-sulfo-3H-indol-1-ium trifluoroacetate from biotinylated human TLR8 extracellular domain (27 to 827 residues) expressed in Drosophila S2 cells after 30 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 420.41, ALogP 3.7, HBA 5, HBD 1, PSA 51.85, QED 0.64
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccc(C(O)c4ccccn4)cc3)sc2c1
InChIKey: NEGZXHWGOCEDFT-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human NCI-H2122 cells expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs by cell titer Glo reagent based assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 391.45, ALogP 4.03, HBA 6, HBD 2, PSA 84.34, QED 0.54
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2nc3cc(C(=O)O)ccc3n2C)cc1
InChIKey: KGWSPIGKIWEXQN-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR by lanthascreen TR-FRET assay
Measurement: EC50 = 64.4 nM (pChEMBL 7.190000057220459)
Descriptors: MW 536.42, ALogP 7.6, HBA 6, HBD 1, PSA 90.38, QED 0.23
Compound (SMILES): Cn1nnc2ccc(C(=O)NC3CN(c4cc(Cl)ncc4Cl)C3)cc21
InChIKey: BFTIMHUIJDPDLU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 377.24, ALogP 2.29, HBA 6, HBD 1, PSA 75.94, QED 0.71
Compound (SMILES): COc1cc(S(C)(=O)=O)ccc1Nc1nc2ccc(-c3ccc(NC(=O)[C@@H](C)c4ccc(F)cc4)cc3)cn2n1
InChIKey: NRJKIOCCERLIDG-SFHVURJKSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 2 mM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 559.62, ALogP 5.43, HBA 8, HBD 2, PSA 114.69, QED 0.26
Compound (SMILES): Cc1cccc(-n2c(C)cc(C(=O)O)c2C)c1
InChIKey: IOJALCGKYLGWBU-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 229.28, ALogP 3.1, HBA 2, HBD 1, PSA 42.23, QED 0.86
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H]2[C@H](F)[C@H](O)C[C@H]2[C@@H]1CCCB(O)O
InChIKey: BJHHTJVRIAMOBP-DWOGUGJQSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human arginase1 in presence of DNTB by thio ornithine generation assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 289.11
Compound (SMILES): Oc1cccc(C(c2c[nH]c3cc(Br)ccc23)c2c[nH]c3ccc(Br)cc23)c1O
InChIKey: RIGDRIASTPPBQR-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 512.2, ALogP 6.77, HBA 2, HBD 4, PSA 72.04, QED 0.2
Compound (SMILES): O=C(NCCCCCN1CCC(Cc2ccccc2)CC1)c1cccc(CO[N+](=O)[O-])c1
InChIKey: WOOONBUVOBZFPJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 439.56, ALogP 4.25, HBA 5, HBD 1, PSA 84.71, QED 0.3
Compound (SMILES): C[C@@]1(O)[C@H](F)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIKey: KECIPRYXBUARHA-GITKWUPZSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA-dependent RNA polymerase activity assessed as reduction in radiolabeled ribonucleotide monophosphates incorporation into RNA using cIRES template measured after 2 hrs by microscintillation counting method
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 539.2, ALogP -0.97, HBA 13, HBD 7, PSA 278.87, QED 0.2
Compound (SMILES): CC(C)Oc1ccc(-n2nnnc2CN(C)CCN)cc1
InChIKey: LAVRABYYDVONQW-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition measured after 1 hr
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 290.37, ALogP 0.84, HBA 7, HBD 1, PSA 82.09, QED 0.81
Compound (SMILES): CN[C@@H](C)C(=O)NC1C(=O)N(Cc2c(C#N)n(-c3ccccc3C#N)c3ccccc23)c2ccccc2CC12CCOCC2
InChIKey: RHHHIZVXCBEMRY-SZGIACGNSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP-BIR2 domain (unknown origin)
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 586.7, ALogP 4.35, HBA 7, HBD 2, PSA 123.18, QED 0.35
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: ULJOCIJDOAGASK-IXPCYXQGSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ measured after 90 mins by scintillation counting analysis
Measurement: Ki = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 998.16, ALogP -2.37, HBA 12, HBD 19, PSA 456.56, QED 0.02
Compound (SMILES): C#CCOc1c(OC)cc2c3c1-c1cc(NS(C)(=O)=O)ccc1CC3N(C)CC2
InChIKey: ZMCMESSQBPCZFJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-WAY100635 from human 5-HT1A receptor expresssed in stable CHO cell membrane incubated for 90 mins by microbeta counting method
Measurement: Ki = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 412.51, ALogP 2.83, HBA 5, HBD 1, PSA 67.87, QED 0.77
Compound (SMILES): O=S(=O)(Nc1nc2ccccc2s1)c1cc(Br)cc(Cl)c1O
InChIKey: JWKJZSDYBFIOAA-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to recombinant human His/FLAG-tagged WDR5 (22 to 334 residues) expressed in Escherichia coli expression system using FITC-AHx-SEEEIDVVSV as substrate by fluorescence polarization assay
Measurement: Kd = 32000 nM (pChEMBL 4.5)
Descriptors: MW 419.71, ALogP 4.22, HBA 5, HBD 2, PSA 79.29, QED 0.67
Compound (SMILES): Nc1ncnc2c1c(Oc1cc(Cl)ccn1)nn2[C@H]1C[C@@H](O)C1
InChIKey: GPPGVZHRGKGFMG-DTORHVGOSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition Assay: Certain of the compounds prepared as described above were assayed to determine their IC50 for inhibition of T. gondii CDPK1 (tgCDPK1). At least three independent replicates of the assay were conducted for each compound tested.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 332.75, ALogP 1.95, HBA 8, HBD 2, PSA 111.97, QED 0.75
Compound (SMILES): COc1cccc(CCCNCC(O)c2cc(O)cc3c2OCC(=O)N3)c1.Cl
InChIKey: JHRRQLFTGPXDQJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoreceptor overexpressed in human HEK293 cells assessed as cAMP accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 0.4266 nM (pChEMBL 9.369999885559082)
Descriptors: MW 372.42, ALogP 1.99, HBA 6, HBD 4, PSA 100.05, QED 0.53
Compound (SMILES): COc1ccc(-c2[nH]c3ccc(C4CCNCC4)cc3c2C)cc1OC
InChIKey: BYXCSQIDOXYWDS-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 overexpressed in HEK-Blue cells assessed as inhibition of ODN2006-induced NFkappaB and AP-1 activation preincubated for 30 mins followed by ODN2006 stimulation measured after 22 hrs by quanti-blue SEAP assay
Measurement: IC50 = 4845 nM (pChEMBL 5.320000171661377)
Descriptors: MW 350.46, ALogP 4.63, HBA 3, HBD 2, PSA 46.28, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)o2)cc1
InChIKey: PMJRMQZTZDQECI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using 4-NPA as substrate measured for 3 mins by spectrophotometry
Measurement: Ki = 40.28 nM (pChEMBL 7.389999866485596)
Descriptors: MW 377.43, ALogP 3.72, HBA 5, HBD 1, PSA 99.08, QED 0.58
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3ccc[n+](C)c32)CC1
InChIKey: XRYMCONOCXBTDV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to human H1 histamine receptor expressed in CHO cells after 1 hr by calcium 5 dye-based FLIPR assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 397.93, ALogP 4.32, HBA 2, HBD 0, PSA 33.42, QED 0.67
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2nc3ccc(C(=O)O)cc3n2C(C)C)cc1
InChIKey: WEQCBHLCVIEONC-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-fused FXR-LBD (unknown origin) incubated with Fluorecein-SRC2-2 coactivator peptide as substrate by TR-FRET assay
Measurement: EC50 = 56.7 nM (pChEMBL 7.25)
Descriptors: MW 564.47, ALogP 8.65, HBA 6, HBD 1, PSA 90.38, QED 0.2
Compound (SMILES): c1ccc(-c2nnc(N3CCN(c4ncccn4)CC3)cc2-c2ccncc2)cc1
InChIKey: OAXXZZBGZDNSGE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 395.47, ALogP 3.32, HBA 7, HBD 0, PSA 70.93, QED 0.52
Compound (SMILES): COc1cccc(CNS(=O)(=O)c2cc(Cl)c(Oc3cccc(N4CCNCC4)c3)s2)c1
InChIKey: AQVCAXJMJNFRDX-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: β-Glucuronidase Activity Assay: The β-glucuronidase assay was performed by the addition of 0.5 μl of compound (or DMSO) to the well of a black 384-well plate followed by the addition of 30 μl of diluted β-glucuronidase enzyme. The enzyme was diluted in assay buffer (50 mM HEPES, pH 7.4) plus 0.0166% Triton X-100 for a final enzyme concentration of 50 pM and final detergent concentration of 0.01%. After a 15 minute incubation at room temperature (23° C.), 20 ul of substrate, 4-Methylumbelliferyl β-D-glucuronide hydrate (4MUG) diluted into assay buffer, was added to the reaction for a final concentration of 125 uM. β-glucuronidase hydrolyzes the non-fluorescent 4MUG resulting in a fluorescent product, 4-methylumbelliferyl. After a 30 minute incubation at room temperature, the reaction was stopped by the addition of 20 ul 1 M Na2CO3. The fluorescence (in relative fluorescence units, RFU) was measured using a 355 nm excitation filter and 460 nm emission filter using a Victor V (Perkin Elmer) plate reader. Minimum (min) controls were performed using reactions with no enzyme. Maximum (max) controls were performed using no compound. 1% DMSO was maintained in all reactions. Percent inhibition was calculated using RFU data by the following formula: [1−(assay readout-average of min)/(Average of Max-Average of Min)]×100
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 494.04, ALogP 4.09, HBA 7, HBD 2, PSA 79.9, QED 0.49
Compound (SMILES): CCCCCCCCCN1C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C1
InChIKey: QJTZBYUUWKYMKT-LXTVHRRPSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 289.42, ALogP 0.5, HBA 5, HBD 4, PSA 84.16, QED 0.49
Compound (SMILES): CNCCN(C)c1ncc(C(N)=O)c(Nc2cccc(C(F)(F)F)c2)n1
InChIKey: CHQGXVGAZBWXNG-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU85
Assay: Inhibition of human CAMK1D using KKALRRQETVDAL as substrate in presence of [gamma-33P]-ATP by hotspot kinase assay
Measurement: IC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 368.36, ALogP 1.99, HBA 6, HBD 3, PSA 96.17, QED 0.69
Compound (SMILES): CCOC(=O)c1cc(-c2cc[nH]c2)n[nH]1
InChIKey: SLVDQWOJFFKRIZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant His-tagged HIV-1 group M subtype B reverse transcriptase p66/p51 expressed in Escherichia coli M15 using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabcyl-labeled DNA hybrid as substrate incubated for 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 205.22, ALogP 1.58, HBA 3, HBD 2, PSA 70.77, QED 0.75
Compound (SMILES): CCNC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1
InChIKey: AQORLVXNUYDPEU-JCNLHEQBSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A transfected in HEK293T cells co-transfected with Renilla plasmid, pGL3-NFAT and NFATc1 assessed as derepression of NFAT-dependent luciferase activity measured after 48 hrs by luciferase assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 516.47, ALogP 5.59, HBA 6, HBD 3, PSA 90.38, QED 0.38
Compound (SMILES): CC(C)=CCCC1=CC[C@H](C(=O)O)[C@@H](c2ccccc2)C1
InChIKey: GZLLWIUBFDJKDF-ZWKOTPCHSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xL (unknown origin)/Bak interaction preincubated for 5 mins followed by fluorescein-labeled peptide addition and measured after 10 mins by fluorescein-labeled peptide displacement based fluorescence polarization assay
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 284.4, ALogP 4.94, HBA 1, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): CCOC(=O)c1c(C(C)C)cc(C(C)C)c(C(=O)OCC)c1-c1cc2ccc(-c3ccc4c(C)cccc4c3)cc2[nH]1
InChIKey: DNFPNWIHMUXRHN-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin)
Measurement: IC50 = 2.72 nM (pChEMBL 8.5600004196167)
Descriptors: MW 561.72, ALogP 9.56, HBA 4, HBD 1, PSA 68.39, QED 0.19
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@H]3CC[C@H](NC(=O)C4CCCC4)CC3)c12
InChIKey: NCLWUEGWKKBNEJ-MQMHXKEQSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-tagged human JAK1 catalytic domain (850 to 1154 residues) incubated for 40 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 342.44, ALogP 2.89, HBA 3, HBD 3, PSA 90.64, QED 0.8
Compound (SMILES): N#Cc1sc2c(SCC(=O)O)ncnc2c1C1CC1
InChIKey: GYZFOCGTGSTZHG-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human His6-tagged NOTUM (81 to 451 residues) Cys330Ser mutant transfected in HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 291.36, ALogP 2.62, HBA 6, HBD 1, PSA 86.87, QED 0.69
Compound (SMILES): O=C1C=CC(=O)C(c2ccc(CN3CCOCC3)c(NS(=O)(=O)c3ccccc3)c2)=C1
InChIKey: KYYXVZLJRJCGLA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTS6
Assay: Inhibition of SET7 (unknown origin) using biotinylated histone polypeptide as substrate in presence of SAM by AlphaLISA assay
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 438.51, ALogP 2.41, HBA 6, HBD 1, PSA 92.78, QED 0.7
Compound (SMILES): COc1cc(-c2cnc3c(N4C[C@@H](C)O[C@@H](C)C4)snc3c2)ccc1C(=O)N1CCOCC1
InChIKey: UGWOWNGKWVCBTD-IYBDPMFKSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of tracer 222 binding to recombinant human GST-tagged GAK (1 to 329 residues) expressed in insect cells incubated for 1 hr by Lanthascreen assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 468.58, ALogP 3.45, HBA 8, HBD 0, PSA 77.02, QED 0.58
Compound (SMILES): COc1cncc2c1[C@]1(O)[C@H](O)[C@H](CN(C)C)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
InChIKey: RUEZREGDWRWUOE-YRSVCGQHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch-clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.53, ALogP 2.77, HBA 7, HBD 2, PSA 98.84, QED 0.61
Compound (SMILES): CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2ccccn2)cc1
InChIKey: ZYEJCRUHBLTUJN-HPUQELJZSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR1 expressed in KNRK cells assessed as inhibition of agonist-induced intracellular calcium mobilization by fluorimetric assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 474.6, ALogP 5.49, HBA 5, HBD 1, PSA 77.52, QED 0.58
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2-c1cc(F)c(-c2ccc(F)cc2)c(F)c1
InChIKey: VHIJIKBLGTVOJF-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and CoQ10 as co-substrate preincubated for 30 mins followed by substrate addition by DCIP coupled microplate reader assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 405.33, ALogP 4.13, HBA 5, HBD 0, PSA 64.85, QED 0.44
Compound (SMILES): COc1cc2c(CNC3CCN(S(C)(=O)=O)CC3)cc3c(c2cc1OC)C(=O)NC3=O
InChIKey: JCHZFJWNFQGPTA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Glycogen synthase kinase-3 beta (unknown origin)
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 447.51, ALogP 1.25, HBA 7, HBD 2, PSA 114.04, QED 0.64
Compound (SMILES): CCCNC(=O)C1(c2ccc(NC(=O)c3cnoc3C)cc2)CCC1
InChIKey: UIIKXYNEUUSFJG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of heme binding to IDO1 in interferon-gamma-induced human HeLa cells assessed as reduction in N-formylkynurenine production using L-tryptophan as substrate incubated for 48 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.41, ALogP 3.18, HBA 4, HBD 2, PSA 84.23, QED 0.84
Compound (SMILES): COc1ccccc1-n1c(O)cc(=O)nc1SC(C)C
InChIKey: WGJGLBQOJRHFBI-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 292.36, ALogP 2.45, HBA 6, HBD 1, PSA 64.35, QED 0.69
Compound (SMILES): O=C(NO)c1ccc(NC(=O)C2(c3ccc(F)cc3)CCCC2)cc1
InChIKey: RJBJXZBRVYLMOY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 342.37, ALogP 3.4, HBA 3, HBD 3, PSA 78.43, QED 0.59
Compound (SMILES): CCN(C)c1nc(N(C)CCCN(C)C)nc2ccc(S(=O)(=O)Nc3c(C)nn(C)c3C)cc12
InChIKey: LJIBYLINHOLTQW-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using p60 SRC(2 to 16) as substrate by CPM dye based fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 488.66, ALogP 2.62, HBA 9, HBD 1, PSA 99.49, QED 0.46
Compound (SMILES): COc1cc(-n2cc(CCC(C)C)nn2)ccc1NC(=O)Nc1ccccc1C(F)(F)F
InChIKey: LZBPLDPFQQGZPW-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Inhibition of recombinant full length human His-tagged DDX3X expressed in Escherichia coli using dsRNA as substrate measured after 40 mins in presence of ATP by FRET assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 447.46, ALogP 5.53, HBA 5, HBD 2, PSA 81.07, QED 0.5
Compound (SMILES): CCCNC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)COC3)c1
InChIKey: PTZCOTMMBQEIKX-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GLUT1 in human wild-type DLD1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 470.53, ALogP 4.21, HBA 7, HBD 3, PSA 114.05, QED 0.34
Compound (SMILES): O=C(O)c1ccc(O[C@H]2CC[C@H](N3C(=O)C(=O)N(c4ccc(OC(F)(F)F)cc4)C3=O)CC2)cc1
InChIKey: DFCABEJCVOJJOI-CZIWCDLHSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by kinetic fluorescent assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 492.41, ALogP 3.97, HBA 6, HBD 1, PSA 113.45, QED 0.48
Compound (SMILES): Cn1cc(-c2cc(NS(C)(=O)=O)c3ccn(Cc4cccc(F)c4)c3c2)c2cc[nH]c(=O)c21
InChIKey: GZYMABIQVSWOPO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of APC-labeled biotinylated-avidin from Euphorium-chelated recombinant human BRD4 bromodomain 1 expressed in Escherichia coli preincubated for 15 mins followed by APC-labeled biotinylated-avidin addition and measured after 1 hr under dark condition by TR-FRET assay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 464.52, ALogP 4.05, HBA 5, HBD 2, PSA 88.89, QED 0.41
Compound (SMILES): CN(c1ccnc2ccccc12)C1CCCCC1.Cl
InChIKey: ZBHYZISMNMUPNY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (780 to end residues) expressed in baculovirus infected Sf9 cells using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 240.35, ALogP 4, HBA 2, HBD 0, PSA 16.13, QED 0.79
Compound (SMILES): CC(C)CNc1nc(Br)cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12
InChIKey: LHLXOJOMKSLWCN-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 10 uM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 428.33, ALogP 4.12, HBA 5, HBD 2, PSA 71.32, QED 0.62
Compound (SMILES): C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N
InChIKey: YRYQLVCTQFBRLD-UIOOFZCWSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in ERK phosphorylation incubated for 3 hrs by in-cell western method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 565.72, ALogP 4.09, HBA 8, HBD 0, PSA 88.83, QED 0.4
Compound (SMILES): Cc1ccc(-c2ncnc(Nc3ccc(CN)cc3)c2O)cc1
InChIKey: USEKMKHQLVIDJQ-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of activated factor IX (unknown origin) using CH3SO2-D-CHG-Gly-Arg-pNA:AcOH as substrate by fluorescence based assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 306.37, ALogP 3.36, HBA 5, HBD 3, PSA 84.06, QED 0.69
Compound (SMILES): CCOC(=O)c1cc(-c2c[nH]cc2-c2ccccc2)n[nH]1
InChIKey: KVYWJECNQZVABK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant His-tagged HIV-1 group M subtype B reverse transcriptase p66/p51 expressed in Escherichia coli M15 using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabcyl-labeled DNA hybrid as substrate incubated for 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.31, ALogP 3.25, HBA 3, HBD 2, PSA 70.77, QED 0.72
Compound (SMILES): CC1(C)c2cc(Cl)ccc2C(=O)N1c1cncc(OC2CN(C(=O)c3ncccc3Cl)C2)c1
InChIKey: CMVJHSPXKJKYAB-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 483.36, ALogP 4.58, HBA 5, HBD 0, PSA 75.63, QED 0.54
Compound (SMILES): COc1ncc(-c2ccc3ncn(C[C@@H](C)C(=O)NC(C)C)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl
InChIKey: SIUBRGJREHNNAO-MRXNPFEDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:3PS peptide as substrate preincubated for 15 mins followed by ATP addition at Km concentration and further incubated for 150 mins by ADP-Glo assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 588.06, ALogP 4.22, HBA 8, HBD 2, PSA 132.28, QED 0.3
Compound (SMILES): CC(C)Oc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: NPRYKZQCTXZUKH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase DCLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15075
Assay: Inhibition of recombinant human N-terminal His6-tagged DCLK1 (G351 to H689 residues) expressed in Escherichia coli BL21 DE3 using 5-FAM-KKLRRTLSVA-COOH as substrate measured after 2 hrs by mobility shift assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 488.59, ALogP 4.33, HBA 8, HBD 2, PSA 94.06, QED 0.55
Compound (SMILES): O=C(Nc1cccc(Cl)c1)C1CCN(C(=O)c2ccc(Oc3ccccc3)cc2)CC1
InChIKey: JCGYOYQTEYWIAW-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL pre-incubated for 5 mins before MAGL substrate addition and further incubated for 10 mins
Measurement: IC50 = 7328 nM (pChEMBL 5.130000114440918)
Descriptors: MW 434.92, ALogP 5.62, HBA 3, HBD 1, PSA 58.64, QED 0.57
Compound (SMILES): C#CCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: YRJBUPQHBMBODA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate peincubated for 15 mins followed by substrate addition measured at 1 min interval by Ellman's method
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 270.76, ALogP 3.81, HBA 2, HBD 1, PSA 24.92, QED 0.84