lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1ncc2cc(-c3ncc4c(ccn4CC4CCNCC4)c3-c3ccc(C#N)cc3F)ccc21
InChIKey: VCIGAEJLDFJCIE-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: LSD1 Activity: Human recombinant LSD1 protein expressed in E. coli cells was purchased from Active Motif (Carlsbad, Calif.). Biotin-labeled Histone H3K4Me peptide (residues 1-21 with Lys 4 monomethylated) substrate was purchased from Anaspec (Fremont, Calif.). Enzymatic activity was assessed using the AlphaLISA technology from Perkin Elmer Life Sciences (Waltham, Mass.). 2.5 μL of compound solution and 5 μL of LSD1 solutions in the assay buffer (50 mM Tris, pH 9.0, 50 mM NaCl with 0.01% Tween20 and 1 mM DTT added right before the assay) were added into a white low volume 384 well microtiter plate. This mixture solution was incubated for 15 minutes with gentle shaking at room temperature. Demethylation reaction was initiated by adding 2.5 μL of Biotin-H3K4Me peptide substrate solution in the assay buffer. Final concentrations of LSD1, Biotin-H3K4Me peptide substrate, and DMSO were 4 nM, 80 nM, and 1%, respectively. The reaction was allowed to proceed for 60 minutes in dark with gentle shaking at room temperature, after which 5 μL of Anti-H3K4 AlphaLISA acceptor beads in detection buffer from the manufacturer was added into the reaction mixture followed by incubation for 60 minutes. 10 μL of Streptavidin labeled AlphaLISA donor beads in detection buffer was added into the mixture followed by 30-minute incubation. Final acceptor and donor beads concentrations were both at 10 μg/mL. Plates were read on a BMG CLARIOStar multimode plate reader from BMG Labtech (Ortenberg, Germany) with an excitation wavelength of 680 nm and emission wavelength of 615 nm. IC50 values of inhibitors were obtained by fitting the fluorescence intensity vs inhibitor concentrations in a sigmoidal dose-response curve (variable slope) with a non-linear regression using Prism 7 (La Jolla, Calif.).
Measurement: IC50 = 38.1 nM (pChEMBL 7.420000076293945)
Descriptors: MW 464.55, ALogP 5.27, HBA 6, HBD 1, PSA 71.46, QED 0.39
Compound (SMILES): CCCCNC(=O)Nc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: YNRFNQXNQSXMBE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-induced human HeLa cells assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate preincubated for 24 hrs followed by substrate addition and measured after 30 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 102.7 nM (pChEMBL 6.989999771118164)
Descriptors: MW 415.22, ALogP 3.14, HBA 6, HBD 4, PSA 124.67, QED 0.19
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc2cc1OCCCCOc1cc(ccc1F)-c1nc(ncc1F)N2
InChIKey: MREGZYIBCQDRSY-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 34.2 nM (pChEMBL 7.46999979019165)
Descriptors: MW 525.56, ALogP 3.78, HBA 8, HBD 2, PSA 97.84, QED 0.53
Compound (SMILES): COc1ccc(-c2onc(C(=O)Nc3c(C)n(C)n(-c4ccccc4F)c3=O)c2C)cc1
InChIKey: JLMNMARWXFCWNB-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase SMURF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCE7
Assay: Stabilization of SMURF1 (unknown origin) assessed as decrease in auto-ubiquitination by measuring increase in protein level by cell-based assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 436.44, ALogP 3.85, HBA 7, HBD 1, PSA 91.29, QED 0.51
Compound (SMILES): Cn1nc2cc1CCc1cc(c3ccc(F)cc3c1)OCCCc1c(C(=O)O)n(CCN3CCOCC3)c3c(c(Cl)ccc13)-c1c(cnn1C)CSC2
InChIKey: DGDUGLCJDSJQMR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 by fluorescence microplate reader assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 757.33, ALogP 7.3, HBA 10, HBD 1, PSA 99.57, QED 0.2
Compound (SMILES): O=c1[nH]cnc2ccc(CCc3ccccc3)cc12
InChIKey: FLZMECRIDUHSRV-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHH9
Assay: Inhibition of IP6K2 (unknown origin) incubated for 2 hrs in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 = 51500 nM (pChEMBL 4.289999961853027)
Descriptors: MW 250.3, ALogP 2.71, HBA 2, HBD 1, PSA 45.75, QED 0.78
Compound (SMILES): CN1CCN(CCNC(=O)OCC#Cc2ccc(OCc3nnc(SC4C=CCCC4)n3-c3cccnc3)cc2F)CC1
InChIKey: JNORBIJKJZRSDQ-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 in human HeLa cells expressing UbG76V-GFP/ODD-Luc assessed as accumulation of Ub-GFP incubated for 6 hrs by confocal microscopic analysis
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 605.74, ALogP 3.91, HBA 10, HBD 1, PSA 97.64, QED 0.27
Compound (SMILES): O=C(NCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1cc(-c2ccc(Cl)cc2)on1
InChIKey: ZOLIYHKIBNXSAZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 481.38, ALogP 5.92, HBA 5, HBD 2, PSA 80.05, QED 0.33
Compound (SMILES): Cn1ncc2c(NC3(C)CCCC3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: GVOWTEGYSKWNGK-INIZCTEOSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 365.49, ALogP 3.22, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): CC1(N)CCN(c2cnc3c(N4CCCc5ccccc54)n[nH]c3n2)CC1
InChIKey: DEGBOULGTZYYTD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: SHP2 is allosterically activated through binding of bis-tyrosyl-phorphorylated peptides to its Src Homology 2 (SH2) domains. The latter activation step leads to the release of the auto-inhibitory interface of SHP2, which in turn renders the SHP2 protein tyrosine phosphatase (PTP) active and available for substrate recognition and reaction catalysis. The catalytic activity of SHP2 was monitored using the surrogate substrate DiFMUP in a prompt fluorescence assay format.The inhibition of SHP2 by compounds of the disclosure (concentrations varying from 0.003-100 μM) was monitored using an assay in which 0.25 nM of SHP2 was incubated with of 0.5 μM of peptide IRS1_pY1172(dPEG8)pY1222 (sequence: H2N-LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQK-amide) After 30-60 minutes incubation at 25° C., the surrogate substrate DiFMUP (Invitrogen, cat #D6567, 100 μM final) was added to the reaction and the conversion of DiFMUP to 6,8-difluoro-7-hydroxyl-4-methyl coumarin (DiFMU) was monitored continuously for 10 minutes with excitation at 355 nm and emission at 460 nm using a microplate reader (PolarStar, BMG).
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 363.47, ALogP 2.75, HBA 6, HBD 2, PSA 86.96, QED 0.73
Compound (SMILES): Cc1cc(Nc2ncc(C)c(N3CC4CCC(C3)N4CC#N)n2)sn1
InChIKey: NFYDBBVZKANMEX-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 stimulated STAT3 phosphorylation in HEK-Blue IL-6 cells incubated for 20 to 24 hrs by QUANTI-Blue assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 355.47, ALogP 2.47, HBA 8, HBD 1, PSA 80.97, QED 0.84
Compound (SMILES): CN(C)C(=O)c1cc(Cn2cc(-c3c(-c4ccc(Cl)cc4)nc4ccccn34)nn2)ccc1Cl
InChIKey: CQEZDAUPMCRMAB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR LBD in human HepG2 cells incubated for 24 hrs by firefly luciferase reporter assay
Measurement: EC50 = 1086 nM (pChEMBL 5.960000038146973)
Descriptors: MW 491.38, ALogP 5.32, HBA 6, HBD 0, PSA 68.32, QED 0.33
Compound (SMILES): C[C@](O)(Cn1nnc2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: JUVPJJYIDIDMKW-KRWDZBQOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from GST-tagged wild type AR ligand binding domain (unknown origin) incubated for 16 hrs by scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 407.33, ALogP 2.85, HBA 6, HBD 2, PSA 103.83, QED 0.65
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)CNC(C)=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)CC
InChIKey: HFTWJOGNIDLGNZ-ITJSPEIASA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of NSD2 (unknown origin)
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 597.76, ALogP -1.3, HBA 7, HBD 9, PSA 250.49, QED 0.05
Compound (SMILES): CC(C)c1cc(N2CCOC[C@H]2C)c2nc(-c3cc[nH]n3)sc2n1
InChIKey: JPFADEFOCKMBBZ-LLVKDONJSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin)-driven CHK1 phosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 343.46, ALogP 3.43, HBA 6, HBD 1, PSA 66.93, QED 0.79
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OCc3cc(Cl)ccc32)[C@@H](O)[C@H]1O
InChIKey: BQXHUBIROWQFCN-CIBFVHANSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in human U-87 MG cells assessed as suppression of sDMA level incubated for 3 days by western blot analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 388.81, ALogP 1.56, HBA 8, HBD 3, PSA 115.65, QED 0.61
Compound (SMILES): Cn1ncc2c(Nc3ccc(Oc4ccccc4)cc3)nc(NCCN)nc21
InChIKey: TYPZYBLBKKJWDL-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 917.9 nM (pChEMBL 6.039999961853027)
Descriptors: MW 375.44, ALogP 3.27, HBA 8, HBD 3, PSA 102.91, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(N)cc1)C(N)=O)[C@@H](C)O
InChIKey: BEIBUTUKEGXATE-IIWMTREJSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Agonist activity at human Y1R expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 4219.71
Compound (SMILES): O=C(Nc1cnccc1-c1ccc(F)cc1)c1ccnc(Nc2ccc(F)cc2)n1
InChIKey: UWQKULXATKCNBV-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin)
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 403.39, ALogP 4.81, HBA 5, HBD 2, PSA 79.8, QED 0.5
Compound (SMILES): O=S(=O)(Oc1ccc2ccccc2c1)C1CC2OC1C(c1ccc(-n3ccnc3)cc1)=C2c1ccc(O)cc1
InChIKey: NBWIFTBHIQEBHV-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using ARO as substrate
Measurement: IC50 = 15.46 nM (pChEMBL 7.809999942779541)
Descriptors: MW 536.61, ALogP 5.59, HBA 7, HBD 1, PSA 90.65, QED 0.28
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: ROITXFAPTGUBCM-KXXJSBBQSA-N
Target: Nicotinic acetylcholine receptor alpha1/beta1/epsilon/delta (PROTEIN COMPLEX), Mus musculus
UniProt: P02716
Assay: Antagonist activity at mouse alpha1beta1deltaepsilon nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 3367.85
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4ccc(-c5ccccc5)cc4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: LKWJIINNTXDWNN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 (unknown origin)
Measurement: IC50 = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 624.14, ALogP 8.26, HBA 7, HBD 2, PSA 97.84, QED 0.14
Compound (SMILES): CC1=C(C(c2ccc(Cl)cc2)n2cc(COCc3ccco3)nn2)C(=O)c2ccccc2C1=O
InChIKey: JEAHWCHSJMCCDT-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 473.92, ALogP 5.23, HBA 7, HBD 0, PSA 87.22, QED 0.37
Compound (SMILES): c1ccc(N2CCN(CCCc3nc4ccccc4s3)CC2)nc1
InChIKey: KZVXSSLUUGFVFR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 receptor stably expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 338.48, ALogP 3.45, HBA 5, HBD 0, PSA 32.26, QED 0.71
Compound (SMILES): CCCC([Se]c1cc(C)ccc1C)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: LOHIKYYTCQMZSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from 5-HT2A receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 433.46
Compound (SMILES): CC(C)C(C(=O)Nc1ccc(/C=C/C(=O)NO)nc1)c1ccccc1
InChIKey: JGIUFXLFKQTSTL-ZHACJKMWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using fluorogenic class IIa (Bos-Lys(trifluoroacetyl)-AMC) as substrate
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.4, ALogP 2.98, HBA 4, HBD 3, PSA 91.32, QED 0.43
Compound (SMILES): N#Cc1ccc(C2C=C(Nc3ccc(S(N)(=O)=O)cc3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: IQLAYXHLNAZBOA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 509.57, ALogP 1.94, HBA 7, HBD 3, PSA 176.45, QED 0.45
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(C)(C)C
InChIKey: VSJVUDLHRUOQNE-XUZZJYLKSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Binding affinity to STAT5B (unknown origin) assessed as inhibition constant by FP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 621.64, ALogP 4.92, HBA 5, HBD 3, PSA 127.25, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cc(-c2cn(C)c3ccccc23)ncn1
InChIKey: JXDHZXSSDRPBDG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal His6-tagged human EGFR L858R/T790M/C797S mutant expressed in Sf9 cells assessed as decrease in substrate phosphorylation using Srctide as substrate preincubated for 20 mins followed by substrate addition in presence of 5uM of ATP and measured after 45 mins by microplate reader analysis
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 278.31, ALogP 2.76, HBA 4, HBD 1, PSA 59.81, QED 0.75
Compound (SMILES): O=C(NCCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1)c1ccc2nccn2c1
InChIKey: NBCVSFYNGMEBAH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 in human HeLa cells assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate preincubated for 24 hrs followed by substrate addition and measured after 30 mins
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 517.32, ALogP 3.1, HBA 9, HBD 4, PSA 141.97, QED 0.09
Compound (SMILES): CC1(C)CC(=O)c2ccc(OC[C@@H](O)CNCCCN3C(=O)c4ccccc4C3=O)cc2O1
InChIKey: VQJXGZTVAUBLMJ-INIZCTEOSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Antagonist activity at human beta3-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as inhibition of fenoterol-induced CRE-SPAP production by measuring rightward shift of the fenoterol concentration response curve measured after 5 hrs incubation
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 452.51, ALogP 2.45, HBA 7, HBD 2, PSA 105.17, QED 0.44
Compound (SMILES): Clc1ccc2sc(CCCN3CCN(c4ccccn4)CC3)nc2c1
InChIKey: AZNYLBLMCWHLSK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 receptor stably expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 372.93, ALogP 4.1, HBA 5, HBD 0, PSA 32.26, QED 0.67
Compound (SMILES): O=C(Nc1cncnc1)Nc1cc(F)cc(-c2n[nH]c3ncc(-c4ccc(CN5CCOCC5)cc4)cc23)c1
InChIKey: CIBNJPAPNFXEMP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of GST-tagged human full-length recombinant TBK1 incubated for 1 hr in presence of ATP by Z'-Lyte based assay
Measurement: IC50 = 5687 nM (pChEMBL 5.25)
Descriptors: MW 524.56, ALogP 4.7, HBA 7, HBD 3, PSA 120.95, QED 0.29
Compound (SMILES): CC(C)C1(CCOc2cc(CC(=O)O)ccc2Cl)CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIKey: VFMSUHKKMMGCJU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma (182 to 505 residues) expressed in CHO-K1 cells co-transfected with GAL4 and pGluc reporter gene plasmid assessed as receptor transactivation incubated for 24 to 28 hrs by luciferase reporter gene assay
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 507.48, ALogP 6.94, HBA 5, HBD 1, PSA 62.66, QED 0.36
Compound (SMILES): CCc1ncc(-c2cc(C)no2)c(C2CCN(CC(=O)N3CCOCC3)CC2)n1
InChIKey: HPBOMWKBZHYYGE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells at holding potential of -80 mV measured for 15 seconds by whole cell patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.5, ALogP 2.04, HBA 7, HBD 0, PSA 84.59, QED 0.76
Compound (SMILES): COc1cc2c3c(c1OC)-c1ccccc1C[C@@H]3N(C(=O)c1cc[n+](Cc3ccc(F)cc3)cc1)CC2.[Br-]
InChIKey: DSKLHEFMNMPKDX-SNYZSRNZSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Binding affinity to electric eel AChE assessed as inhibition constant by Lineweaver-Burk plot analysis
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 495.57, ALogP 5.14, HBA 3, HBD 0, PSA 42.65, QED 0.36
Compound (SMILES): COc1ccc(-c2nc(-c3ccc(F)cc3)cs2)c(OC)c1
InChIKey: GGALBINQVPFOCK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) incubated for 10 mins in presence of NADPH by resorufin dye based fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.37, ALogP 4.63, HBA 4, HBD 0, PSA 31.35, QED 0.7
Compound (SMILES): CNc1cc(Nc2cccn(-c3cnc(C(C)(C)O)cn3)c2=O)nc2c(C(=O)NC3CCC3)cnn12
InChIKey: GCOLBEKPJKJXFM-UHFFFAOYSA-N
Target: JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK2/TYK2 signal transduction pathway in human PBMC cells assessed as reduction in GM-CSF induced p-STAT5 level incubated for 20 mins
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 489.54, ALogP 1.97, HBA 11, HBD 4, PSA 151.36, QED 0.31
Compound (SMILES): CO[C@@]1(c2cccc(-c3cn(C)c4cnc(NC(N)=O)cc34)n2)CCOC1
InChIKey: LBFKCADAEOIHNK-IBGZPJMESA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF-1 cells assessed as reduction in IL-6 induced STAT3 phosphorylation at Tyr705 residue preincubated for 30 mins followed by IL-6 stimulation and measured after 30 mins by AlphaScreen assay
Measurement: EC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 367.41, ALogP 2.39, HBA 6, HBD 2, PSA 104.29, QED 0.74
Compound (SMILES): O=C1NC(NCCc2ccccn2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: LDYVHYUGOBDUMZ-DHDCSXOGSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 349.42, ALogP 2.35, HBA 6, HBD 2, PSA 79.27, QED 0.71
Compound (SMILES): CN(C)CCCN1C(=O)CSC1c1cccc(Cl)c1Cl.Cl
InChIKey: OLKGBMZFEPZGJD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AchE using acetylthiocholine iodide as substrate by spectrophotometric Ellman's method
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 333.28, ALogP 3.52, HBA 3, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): Cc1c(-c2ccc3cnc(Nc4ccc5c(c4)COCC5)nc3c2)cnc2c1NCCO2
InChIKey: NHQWPZUWNQOLMB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 in anti-humanCD3/anti-humanCD28 stimulated human CD3-positive T cells assessed as increase in IL-2 release incubated for 48 hrs by AlphaLISA assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 425.49, ALogP 4.62, HBA 7, HBD 2, PSA 81.19, QED 0.5
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: GODHBSJSHXUGIE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 (unknown origin)
Measurement: IC50 = 8.97 nM (pChEMBL 8.050000190734863)
Descriptors: MW 650.49, ALogP 8.27, HBA 7, HBD 2, PSA 97.84, QED 0.17
Compound (SMILES): O=C(/C=C/c1ccc(NC(=O)Cc2ccc3ccccc3c2)cn1)NO
InChIKey: PRWNDWJOZUOTNQ-MDZDMXLPSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using fluorogenic class IIa (Bos-Lys(trifluoroacetyl)-AMC) as substrate
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 347.37, ALogP 2.93, HBA 4, HBD 3, PSA 91.32, QED 0.38
Compound (SMILES): COC(=O)[C@@H](NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)C(C)O
InChIKey: USYASDQVUTWEQM-ITZJNCSMSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 360.4, ALogP 0.63, HBA 8, HBD 3, PSA 112.91, QED 0.54
Compound (SMILES): O=C(NCCCCCCc1ccccc1)Oc1cccc(-c2nn[nH]n2)c1
InChIKey: AOUBDOMPIMAGAJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cells assessed as inhibition constant incubated for 90 mins by liquid scintillation counter analysis
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 365.44, ALogP 3.76, HBA 5, HBD 2, PSA 92.79, QED 0.56
Compound (SMILES): O=C(NCCc1ccc(F)cc1)c1ccc(CNC(=O)N2CC[N+](CCCc3ccccc3)(Cc3ccc(Cl)c(Cl)c3)CC2)o1.[I-]
InChIKey: CCBPJHAOOFWWAT-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Competitive inhibition of Leishmania infantum Trypanothione reductase expressed in Escherichia coli BL21 (DE3) using trypanothione as substrate preincubated for 3 mins followed NADPH addition by Dixon plot analysis
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 652.62, ALogP 6.87, HBA 3, HBD 2, PSA 74.58, QED 0.16
Compound (SMILES): CC[C@H](C)Nc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1C(=O)N(C)C
InChIKey: HZFZXDVTLANIJS-AWEZNQCLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) phosphorylation
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 484.59, ALogP 2.73, HBA 10, HBD 2, PSA 135, QED 0.47
Compound (SMILES): O=S(=O)(Oc1ccc(F)cc1)C1CC2OC1C(c1ccc(O)cc1)=C2c1ccc(-n2ccnc2)cc1
InChIKey: ZVCSSZUDNSXXPP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using ARO as substrate
Measurement: IC50 = 110.08 nM (pChEMBL 6.960000038146973)
Descriptors: MW 504.54, ALogP 4.58, HBA 7, HBD 1, PSA 90.65, QED 0.39
Compound (SMILES): NS(=O)(=O)c1cccc(-n2cc(CNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)nn2)c1
InChIKey: FYCNMNIHMDLVOM-BQFCYCMXSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant preincubated for 15 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 62.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 479.59, ALogP 0.26, HBA 8, HBD 4, PSA 161.1, QED 0.3
Compound (SMILES): CNc1nc(Nc2cccc(C(F)(F)F)c2)nc(Nc2cccc(C(F)(F)F)c2)n1
InChIKey: PZVKQTOXBJQBOP-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of wildtype IDH2 (unknown origin) using alpha-ketoglutarate as substrate incubated for 1 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 = 2321 nM (pChEMBL 5.630000114440918)
Descriptors: MW 428.34, ALogP 5.44, HBA 6, HBD 3, PSA 74.76, QED 0.47
Compound (SMILES): O=C(Nc1ccc(N2CCNCC2)cc1)c1n[nH]cc1Nc1cc(Oc2ccccc2)ncn1
InChIKey: RSZBDSJQRIEBFQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of human CDK6 pretreated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins in presence of 10 uM ATP by radiometric Hot-SpotSM Kinase assay
Measurement: IC50 = 121.6 nM (pChEMBL 6.920000076293945)
Descriptors: MW 456.51, ALogP 3.4, HBA 8, HBD 4, PSA 120.09, QED 0.33
Compound (SMILES): CCNC(=O)c1c(OC)cc(-n2cnc3cc(-c4cnn(CC)c4)ccc32)cc1OC
InChIKey: UARVSLPFGRKWQN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of human SIK3 isoform 1 (59 to 1321 residues) expressed in Sf9 insect cells using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 419.49, ALogP 3.68, HBA 7, HBD 1, PSA 83.2, QED 0.49
Compound (SMILES): O=C(NO)c1ccc(Cn2c(=O)[nH]c(=O)c3ccc(C(F)(F)F)cc32)cc1
InChIKey: ASDSYHJRYUYNCP-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 expressed in baculovirus expression system in Sf9 cells using RHKAcKAc (379 to 382 residues) fluorogenic peptide as substrate and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 379.29, ALogP 1.88, HBA 5, HBD 3, PSA 104.19, QED 0.48
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)N)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: MUIPUZGZIMUAEB-CRFLNCJASA-N
Target: Nicotinic acetylcholine receptor alpha1/beta1/epsilon/delta (PROTEIN COMPLEX), Mus musculus
UniProt: P02716
Assay: Antagonist activity at mouse alpha1beta1deltaepsilon nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 3422.93
Compound (SMILES): O=C1NC(NC2CCCNC2=O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: NKZBIBZXOHFILQ-SDQBBNPISA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 341.4, ALogP 0.99, HBA 6, HBD 3, PSA 95.48, QED 0.71
Compound (SMILES): O=C(O)c1ccccc1CCc1ccccc1
InChIKey: IOHPVZBSOKLVMN-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92570
Assay: Inverse agonist activity at human NOR-1 LBD transiently transfected in HEK293T cells incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 226.28, ALogP 3.17, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cc[n+](Cc2ccccc2)cc1.[Br-]
InChIKey: JAMNTSJPZFKITJ-XPIIVLSASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to human DOR assessed as inhibition constant
Measurement: Ki = 722 nM (pChEMBL 6.139999866485596)
Descriptors: MW 538.67, ALogP 3.09, HBA 5, HBD 3, PSA 85.91, QED 0.42
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3ccc4nccnc4c3)c2)cc1
InChIKey: DSRXUFIIOXECOU-RMKNXTFCSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 423.47, ALogP 4.63, HBA 4, HBD 2, PSA 92.18, QED 0.44
Compound (SMILES): CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/C(C)=O)C[C@@H]1CCNC1=O
InChIKey: PYIWICVOQQVJPA-OIPGFMIKSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human Cathepsin B using Cbz-Phe-Arg-7-amino-4-methylcoumarin as substrate assessed as inhibition constant measured for 10 mins by fluorescence assay
Measurement: Ki = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 443.54, ALogP 2.63, HBA 5, HBD 3, PSA 113.6, QED 0.43
Compound (SMILES): COC[C@@H](NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)c1ccccc1
InChIKey: YORVMWUGDVGXOQ-VHEJECIDSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 378.46, ALogP 3.1, HBA 6, HBD 2, PSA 75.61, QED 0.67
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)c2ccc(F)cc2)C(=O)N[C@H](C#N)COCc2cn(CC(=O)O)nn2)c1
InChIKey: KJXQQLBVHDCMGM-IRLDBZIGSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-FR-AMC as substrate preincubated for 20 mins followed by pre-activated enzyme addition and measured after 15 mins by fluorescence based microplate reader analysis
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 508.51, ALogP 1.38, HBA 8, HBD 3, PSA 159.23, QED 0.33
Compound (SMILES): C=C=CC(=O)N1CCC(OC(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)CC1
InChIKey: AHBCGPIPEAXBHL-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using 6-carboxyfluorescein peptide as substrate preincubated with compound for 2 hrs followed by substrate addition by electrophoretic mobility shift assay
Measurement: IC50 = 823 nM (pChEMBL 6.079999923706055)
Descriptors: MW 434.5, ALogP 3.08, HBA 5, HBD 3, PSA 113.76, QED 0.37
Compound (SMILES): Nc1cnc2c(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)cc(N[C@H]3CC[C@H](N)CC3)nn12
InChIKey: MSYJKSPOURPSMO-JCNLHEQBSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 insect cells using histone H1 and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 1116 nM (pChEMBL 5.949999809265137)
Descriptors: MW 470.6, ALogP 2.52, HBA 9, HBD 4, PSA 143.67, QED 0.43
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCc1ccccc1)c1nnc(C)n1-2
InChIKey: RGNILOZPZGAEOE-NRFANRHFSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of BRD2 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 490.03, ALogP 5.51, HBA 6, HBD 1, PSA 72.17, QED 0.4
Compound (SMILES): CS(=O)(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(NCCCN)n3)ccc2C1
InChIKey: PROGKLMIRQVLRO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wildtype FLT3 (unknown origin) using peptide substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 16.39 nM (pChEMBL 7.789999961853027)
Descriptors: MW 444.48, ALogP 2.32, HBA 7, HBD 3, PSA 113.24, QED 0.56
Compound (SMILES): O=C(OCc1ccc(C(F)(F)F)cc1)c1ccc(-c2cc3ncc(C(=O)c4c(O)ccc([N+](=O)[O-])c4O)cn3n2)cc1
InChIKey: VIQXHWIGOQADLR-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Binding affinity to NT-647-NHS fluorescent dye-labeled wild-type ALKBH5 (66 to 292 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) using m6A-ssDNA as substrate assessed as dissociation constant incubated for 15 mins by MST assay
Measurement: Kd = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 578.46, ALogP 5.32, HBA 10, HBD 2, PSA 157.16, QED 0.11
Compound (SMILES): Fc1cccnc1OCc1cn(C2CCC(Cl)C(OC(F)F)C2)nn1
InChIKey: UZCFNRZJDCERJZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes incubated for 10 mins by LC-MS/MS analysis
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 376.77, ALogP 3.33, HBA 6, HBD 0, PSA 62.06, QED 0.72
Compound (SMILES): NCCCNc1nc(Nc2ccc3c(c2)COC3=O)ncc1C(F)(F)F
InChIKey: DXSQMTBEAIOLFP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wildtype FLT3 (unknown origin) using peptide substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 81.79 nM (pChEMBL 7.090000152587891)
Descriptors: MW 367.33, ALogP 2.67, HBA 7, HBD 3, PSA 102.16, QED 0.53
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(OCCCC(F)(F)F)cc3Cl)[nH]c(=O)c2-c2nnn[nH]2)cc1
InChIKey: AMVMXLIBLPXQTO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 489.89, ALogP 5.57, HBA 5, HBD 2, PSA 96.55, QED 0.33
Compound (SMILES): C[n+]1cccnc1Br
InChIKey: DPKKJSJVHMIUKO-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 C102S/C153S/C125S triple mutant (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hrs by fluorescence based method
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 174.02, ALogP 0.67, HBA 1, HBD 0, PSA 16.77, QED 0.42
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3[nH]ccc3c2)C(=O)N1
InChIKey: GHVMFJFQOFUHRW-DISPHTKASA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 4794 nM (pChEMBL 5.320000171661377)
Descriptors: MW 340.43, ALogP 2.65, HBA 4, HBD 3, PSA 78.51, QED 0.71
Compound (SMILES): Cc1cc(C(F)(F)F)cc(O)c1-c1ccc(Nc2cncnc2)nn1
InChIKey: QTGZVQJHMCFCHW-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: TNF-alpha Secretion Assay: Monocytic THP-1 cells were maintained according to providers' instructions in RPMI media as described above. Undifferentiated cells were plated at 50,000 cells per well in a 384-well flat-bottom cell culture plates (Greiner, #781986), and allowed to rest overnight. Experimental compounds were prepared and added as described above. TNF-α secretion was triggered by the addition of either 1 μg/mL LPS (Sigma, #L4391) or 100 ng/mL Pam3CSK4 (Invivogen, #tlrl-pms) depending on the experiment, and cells were incubated for 3 hours. 10 μL supernatant was removed, and TNF-α levels were monitored using an HTRF assay (CisBio, #62TNFPEC) according to manufacturers' instructions.
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.3, ALogP 3.71, HBA 6, HBD 2, PSA 83.82, QED 0.75
Compound (SMILES): Cc1csc2c(NCC(C)N3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)ncnc12
InChIKey: JEZXVYXQVVDVLB-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 500.48, ALogP 4.11, HBA 7, HBD 1, PSA 78.43, QED 0.55
Compound (SMILES): O=C1C[C@]2(CN3CCC2CC3)Oc2ccccc21
InChIKey: QUIKXOCTWQDSDV-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Antagonist activity at 5-HT1B receptor in HEK293 cells by FMP dye based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 243.31, ALogP 2.12, HBA 3, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): c1cncc(Nc2ccc(-n3cnc4ccccc43)cc2)c1
InChIKey: QIQVQZUXEFBSKW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 286.34, ALogP 4.16, HBA 4, HBD 1, PSA 42.74, QED 0.61
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)N(C(=O)CN3CCN(S(C)(=O)=O)CC3)CC4)nc2N1C1CCCC1
InChIKey: QKXLHLCDBNXSBT-HSZRJFAPSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes preincubated for 5 mins followed by NADPH addition and measured after 120 mins by LC-MS/MS analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 626.78, ALogP 2.2, HBA 10, HBD 1, PSA 131.52, QED 0.47
Compound (SMILES): CNc1ncc2cc(-c3ccccc3Cl)c(=O)n(CCCCN)c2n1
InChIKey: DVQJNPZTPKFTFL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of full length NanoLuc fused SIK3 (unknown origin) transfected in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of tracer by NanoBRET assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 357.85, ALogP 2.89, HBA 6, HBD 2, PSA 85.83, QED 0.66
Compound (SMILES): C=CC(=O)NCc1cc(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c(C)c(N(CC)C2CCOCC2)c1
InChIKey: BKTRXKQBQKZJJS-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of PRMT4 (unknown origin) using histone peptide/SAM as substrate by AlphaLisa assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.68, ALogP 3.45, HBA 6, HBD 3, PSA 103.53, QED 0.33
Compound (SMILES): CC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@H]4O[C@]45CCCC(=O)[C@]35C)[C@]1(O)CC[C@@]2(O)[C@@](C)(O)[C@H]1C[C@@H](C)[C@@H](C)C(=O)O1
InChIKey: KABPCFNSSWBNDD-PJZIFHIWSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 3875 nM (pChEMBL 5.409999847412109)
Descriptors: MW 548.67, ALogP 2.46, HBA 9, HBD 3, PSA 142.89, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@H](NC(=S)Nc3ccccc3F)C2)nc1
InChIKey: KLQZWEYDBHOBOL-NSHDSACASA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 843.4 nM (pChEMBL 6.070000171661377)
Descriptors: MW 395.49, ALogP 1.43, HBA 5, HBD 3, PSA 100.35, QED 0.67
Compound (SMILES): C=CC(=O)N1CC(c2nc(-c3ccc(OC(F)(F)F)cc3)c3ncn(C)c3n2)C1
InChIKey: CEAPHBAEPGSQPT-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99594
Assay: Displacement of biotinylated lipid pocket probes from His-tagged TEAD3 (unknown origin) preincubated for 4 hrs followed by lipid pocket probe addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 403.36, ALogP 3.04, HBA 6, HBD 0, PSA 73.14, QED 0.63
Compound (SMILES): O=C1N[C@@](c2ccc(OCCCC(F)(F)F)cc2F)(C(F)(F)F)CC(c2ccn(CC3CC3)n2)=C1c1nnn[nH]1
InChIKey: QUEJXKUYWMDCNQ-QFIPXVFZSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: MGAT LCMS Assay: The MGAT enzyme reactions were performed in Corning FALCON® 96-well polypropylene plates, in a total volume of 60 μL of 50 mM potassium phosphate buffer pH 7.4, containing a final concentration of 100 μM 2-oleoylglycerol, 15 μM oleoyl-coenzyme A and 0.0013 μg/μL human or mouse MGAT-2 or 0.0026 μg/μL rat recombinant MGAT-2 membranes expressed in Sf9 cells. Assay plates were run through a fully automated robotics system and shaken for 5 seconds every minute for a total 10 minutes. The reactions were then quenched with 120 μL of ice cold methanol containing 1 μg/mL 1,2-distearoyl-rac-glycerol as the internal standard. Plates were shaken for 2 minutes and spun down to remove protein precipitation. After the spin, samples were transferred to LC/MS compatible PCR plates. For LC/MS analysis, a ThermoFisher Surveyor pump, utilizing a Waters SYMMETRY C8, 50×2.1 mm column, was used for the chromatography of enzyme products. The buffer system consists of 0.1% formic acid in water with a mobile phase consisting 0.1% formic acid in methanol. The shallow gradient is 90-100% mobile phase in 0.2 min with a total run time of 2.3 min. The first 0.5 minutes of each injection was diverted to waste to eliminate the presence of phosphate buffer in the enzymatic reaction. The column was run at 0.6 mL/min and a temperature of 65° C. Mass spectrometry analysis of the samples was performed on a ThermoFisher Quantum Triple quad utilizing APCI (+) as the mode of ionization. Data was acquired in Single Ion Monitoring (SIM) mode analyzing Diolein=m/z 603.6 (PRODUCT) and 1,2-distearoyl-rac-glycerol (IS)=m/z 607.6. The ratio of Diolein to internal standard (Peak Area Ratio) is utilized to calculate IC50 values.
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 573.47, ALogP 4.56, HBA 7, HBD 2, PSA 110.61, QED 0.29
Compound (SMILES): Cn1ccc(CCc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)n1
InChIKey: YROYKZOEGVJULT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK-499 from hERG expressed in HEK293 cells by automated patch-clamp assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 374.42, ALogP 3.66, HBA 4, HBD 1, PSA 73.8, QED 0.58
Compound (SMILES): [2H]C([2H])([2H])Nc1cc(Nc2cc(Cl)cn(-c3ccccn3)c2=O)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12
InChIKey: WXJMDOFJXBVULD-JPAQIGJLSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human TF-1 cells assessed as reduction of STAT5 phosphorylation by ELISA assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.88, ALogP 2.55, HBA 9, HBD 3, PSA 118.24, QED 0.4
Compound (SMILES): Cc1nc2ccc(-n3ncnc3[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(-c5cc(F)c(F)c(F)c5)nn4)[C@H]3O)cc2s1
InChIKey: WCKXBKJSKJYEHK-SUHOFRIBSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Biological Assay: The Gal-3 assays were performed in 384 white Opti plates in three replicates at room temperature with gentle shaking at 250-300 rpmFrom the original stocks, 2.525× working stock concentrations of His-tagged recombinant human Gal-3 (hGal-3) and that of B-ASF were prepared. From the working stock, 20 μl of hGal-3 (15 nM) and 20 μl B-ASF (15 nM) were added to the plates. In Negative Control, only hGal-3 was added. A concentration range of 50× working stocks were prepared for the compounds in 100% DMSO. Aliquots of 1 uL of the compounds were added to the wells and pre-incubated with 20 μl hGal-3 per well for 30 minutes Then 20 μl B-ASF wereadded and incubated for another 1 hour. To detect the signal, 5 μL (final conc. of 1.0 nM) terbium labelled Anti-His antibody was added and incubated for 30 min followed by adding 5 μL (final conc. of 20 nM) Streptavidin d2 and incubation for another 1 hour. The assay signal was detected using HTRF screen protocol (Excitation wavelength=340 nm, emission wavelength=615 nm/665 nm) on Envision 2104 Multilabel Reader. Data analysed using Toolset and Curve Master. Results are reported in the experimental section (IC50 in μM).
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 559.53, ALogP 2.26, HBA 12, HBD 3, PSA 144.23, QED 0.28
Compound (SMILES): O=C(O)c1ccc([N+](=O)[O-])c2c1NC(c1ccc(Cl)cc1)C1CC=CC21
InChIKey: DNBJCVYANBEAGR-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Inhibition of human FPR expressed in human U-937 cells by fluorescence based ligand binding assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 370.79, ALogP 4.77, HBA 4, HBD 2, PSA 92.47, QED 0.46