lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)Nc1ccc2c(c1)CCCCc1c(cccc1C(=O)N[C@@H](CC(=O)O)C(=O)O)OC2=O
InChIKey: PKMIOKPYZYJYFX-KRWDZBQOSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition of human recombinant enteropeptidase using 5FAM-Abu-Gly-Asp-Asp-Asp-Lys-Ile-Val-Gly-Gly-Lys(CPQ2)-Lys-Lys-NH2 as substrate incubated for 120 mins by fluorescence plate reader analysis
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 468.47, ALogP 1.75, HBA 6, HBD 6, PSA 191.9, QED 0.16
Compound (SMILES): CN(C)c1ccnc(NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIKey: XQGUHJKRXPMBEY-RQXXJAGISA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 479.5, ALogP 0.13, HBA 12, HBD 4, PSA 169.47, QED 0.31
Compound (SMILES): O=C(Nc1ccccc1)C1CCN(C(=O)CCl)CC1
InChIKey: MJKSKCQYZODZCW-UHFFFAOYSA-N
Target: YAP1-TEAD4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P46937
Assay: Inhibition of GST-tagged TEAD4 (217 to 434 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells/FAM-labelled YAP1 (60 to 99 residues)(unknown origin) protein-protein interaction preincubated for 6 hrs at 4 degree C with TEAD4 followed by fluorescent labelled YAP1 addition by fluorescence polarization assay
Measurement: IC50 = 38100 nM (pChEMBL 4.420000076293945)
Descriptors: MW 280.75, ALogP 2.1, HBA 2, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): CN1CCC(N(CC2CN(C)C2)C(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
InChIKey: RYYVQIAUSPYHKR-IMIIHFCZSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 539.64, ALogP -0.48, HBA 12, HBD 3, PSA 151.03, QED 0.37
Compound (SMILES): CN1C(=O)CNC(=O)[C@H](N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCC/C=C\C[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: HBLAHKGXZISRHT-WAIYUALRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at KOR (unknown origin) transfected in CHO cells co-expressing Galphaq15 assessed as increase in calcium mobilization by Fluo-4AM dye based assay
Measurement: EC50 = 169.1 nM (pChEMBL 6.769999980926514)
Descriptors: MW 1136.32
Compound (SMILES): N#CCc1cnc(-c2ccc3ccccc3c2)n1-c1ccnc(NC2CCCCC2)n1
InChIKey: GJLZMTDDJPNXPU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Measurement of JNK3 Enzyme Activity: First of all, after a substrate was inserted into a prepared base reaction buffer solution (20 mM Hepes (pH 75), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO), a human JNK3 enzyme was added into a prepared substrate solution and then mixed together. As the substrate, ATP (10 μM) and ATF2 (3 μM) were used, among which the ATP was also used as a common substrate. Then, compounds of Examples 1-18 and 25-36, which were dissolved in 100% DMSO, were inserted into an enzyme reaction solution, and then cultured at room temperature for 20 minutes. Then, 33P-ATP was inserted into the above reaction mixture solution to initiate a reaction, then cultured at room temperature for 2 hours, and then an enzyme activity was detected by means of a filter-binding method.Particularly, after each 25 μl of the resulting solution was slowly spotted on P81 paper, it was inserted into a scintillation vial, and washed with 0.75% phosphoric acid four times for 10 minutes each, and with acetone once for 5 minutes. 5 ml of scintillation cocktail was inserted into the above scintillation vial and a resulting signal was read by means of a scintillation counter.
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 408.51, ALogP 5.29, HBA 6, HBD 1, PSA 79.42, QED 0.49
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccc(N4CCOCC4)cc3)oc3ncnc(NC4CCCC4)c23)c1
InChIKey: WTHTTXQTRIQSJM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant EGFR (G696 to G1022 residues) L858R/T790M double mutant (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 120 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 509.61, ALogP 5.87, HBA 7, HBD 2, PSA 92.52, QED 0.3
Compound (SMILES): O[C@@]1(C(F)(F)F)CCCC[C@@H]1Cc1ccc(F)cc1
InChIKey: YXACHAYJFVKEGM-YPMHNXCESA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 10 mins by FLIPR tetra analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 276.27, ALogP 3.85, HBA 1, HBD 1, PSA 20.23, QED 0.81
Compound (SMILES): Cn1ncc2c(N[C@H]3C[C@@H](F)C3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: VQNKLBWLQSOGND-GUTXKFCHSA-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 = 989 nM (pChEMBL 6)
Descriptors: MW 355.42, ALogP 2.39, HBA 7, HBD 3, PSA 93.68, QED 0.63
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cccc(-c4cn[nH]c4)c3)c2cc1OC
InChIKey: OYHDNGCDWWAYLR-CYBMUJFWSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of N-terminal His10-tagged wild-type recombinant human SOS1 catalytic domain (564 to 1049 residues) expressed in Escherichia coli assessed as reduction in KRAS G12C mutant activation preincubated for 10 mins with KRAS followed by SOS1 addition measured after 30 mins in presence of EDA-GTP-DY-647P1 by HTRF analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 389.46, ALogP 4.52, HBA 6, HBD 2, PSA 84.95, QED 0.5
Compound (SMILES): O=C(NS(=O)(=O)c1ccc2ncsc2c1)c1cc2cc(Oc3ccc(Cl)c(Cl)c3)ccc2[nH]1
InChIKey: WEHBJHSPSCCVEH-UHFFFAOYSA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to C-terminal domain human Gal-8 expressed in Escherichia coli BL21 (DE3) cells by competitive fluorescence polarization assay
Measurement: Kd = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 518.4, ALogP 6, HBA 6, HBD 2, PSA 101.15, QED 0.3
Compound (SMILES): Cc1cccc(CN(C)c2ncnc3[nH]c(-c4ccc(CO)cc4)cc23)n1
InChIKey: WOHPNZFTBWWWBX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 359.43, ALogP 3.46, HBA 5, HBD 2, PSA 77.93, QED 0.57
Compound (SMILES): CC1(C)CC(=O)c2ccc(OC[C@H](O)CNCCC(c3ccccc3)c3ccccc3)cc2O1
InChIKey: DXDWVNUSAKQPCN-HSZRJFAPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human beta2-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 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 459.59, ALogP 4.98, HBA 5, HBD 2, PSA 67.79, QED 0.42
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1Cc1cn(CCc2ccccc2)nn1
InChIKey: MMAKGOYPKFFIQX-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human STHP1-Dual KO-STING cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 527.59, ALogP 2.8, HBA 10, HBD 2, PSA 147.77, QED 0.28
Compound (SMILES): Cn1c(=O)ccn(Cc2nnc(-c3cccc(O)c3)s2)c1=O
InChIKey: FPCFQPUFZZDDET-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 expressed in HEK293 cells using estradiol as substrate preincubated for 30 mins followed by substrate addition and measured after 3 hrs by rapidfire MS/MS analysis
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 316.34, ALogP 0.82, HBA 8, HBD 1, PSA 90.01, QED 0.77
Compound (SMILES): C[C@@H](c1ccc(F)cc1)n1cc(-c2cc(F)cc3c(C#N)n[nH]c23)c(=O)[nH]c1=O
InChIKey: KKWUMHRZBSGSJW-JTQLQIEISA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET D1228V (unknown origin) using ATP and poly(L-glutamic acid-L-tyrosine) as substrate incubated for 60 mins measured by ADP-Glo kinase assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 393.35, ALogP 2.84, HBA 5, HBD 2, PSA 107.33, QED 0.56
Compound (SMILES): C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(NC(C)C)cc(Cl)nc32)[C@@H]1O
InChIKey: XAMQFGYFSACDFJ-ZGCBHORLSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 in human plasma incubated for 15 mins in presence of 15N5-AMP by LC/MS analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 558.98, ALogP 1.69, HBA 10, HBD 5, PSA 176.26, QED 0.14
Compound (SMILES): Cl.O=C(N[C@@H]1CNCC[C@H]1c1cc(F)cc(F)c1)c1cc2c(s1)CCCn1ncc(Br)c1-2
InChIKey: CKZZTXXXCNMNHR-QVNYQEOOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 = 0.054 nM (pChEMBL 10.270000457763672)
Descriptors: MW 507.4, ALogP 4.47, HBA 5, HBD 2, PSA 58.95, QED 0.55
Compound (SMILES): COc1cc(-n2cnc3cc(Br)ccc32)cc(OC)c1C(N)=O
InChIKey: ANQJLVHORSBOEP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of SIK2 (unknown origin) using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 98.8 nM (pChEMBL 7)
Descriptors: MW 376.21, ALogP 2.9, HBA 5, HBD 1, PSA 79.37, QED 0.76
Compound (SMILES): C=CC(=O)N1CCC(CCOc2ccccc2)CC1
InChIKey: NZUDLYRTTDUGDI-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99594
Assay: Inhibition of N-terminal 6xHis-tagged human TEAD3 auto palmitoylation (209 to 426 residues) expressed in Escherichia coli BL21 (DE3) cells by ABPP assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 259.35, ALogP 2.88, HBA 2, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): Cn1ncc2c(NC3(C)CCOCC3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: KFTSUOFDHZSIGS-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 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 381.48, ALogP 2.46, HBA 8, HBD 3, PSA 102.91, QED 0.6
Compound (SMILES): Clc1ccc2[nH]cc(C3=CCCNC3)c2c1
InChIKey: NNGUQRONEZILFK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at RLuc-fused 5-HT2A (unknown origin) expressed in HEK293T cells co-transfected with mVenus-fused beta arrestin-2/GRK2 assessed as beta arrestin-2 recruitment incubated for 30 mins using coelenterazine h as a substrate by BRET assay
Measurement: EC50 = 78.4 nM (pChEMBL 7.110000133514404)
Descriptors: MW 232.71, ALogP 3.2, HBA 1, HBD 2, PSA 27.82, QED 0.78
Compound (SMILES): Cc1ccn(-c2cccc(CN[C@H]3CCC[C@@H](Nc4ccc5[nH]ncc5c4)C3)c2)c(=O)c1
InChIKey: IQDPKFXHMNEJFH-FCHUYYIVSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) by HTRF assay
Measurement: IC50 = 812.2 nM (pChEMBL 6.090000152587891)
Descriptors: MW 427.55, ALogP 4.54, HBA 5, HBD 3, PSA 74.74, QED 0.42
Compound (SMILES): CCCCCNc1ccc(-c2cccc(F)c2)cc1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: DBHWGSLUDFLGRU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as inhibition of NKH-477 induced cAMP production incubated for 30 mins by luminescence based analysis
Measurement: EC50 = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 434.6, ALogP 6.79, HBA 2, HBD 2, PSA 41.13, QED 0.45
Compound (SMILES): N#Cc1ccc(Nc2nccc(C(=O)Nc3cnccc3-c3ccccc3)n2)c(Cl)c1
InChIKey: GPJWYYLEVMBAKU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Displacement of FL-KRREILSRRP[ps]ERYR-NH2 from human recombinant full length GST-tagged GSK-3-alpha expressed in insect cells incubated for 20 hrs by fluorescence based analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 426.87, ALogP 5.06, HBA 6, HBD 2, PSA 103.59, QED 0.46
Compound (SMILES): CCn1c2ccc(CC3CC3)cc2c2cc(C(=O)N[C@@H](COC)c3ccc(S(=O)(=O)CC)cc3)ccc21
InChIKey: ORHGVCVUBYEGQH-MHZLTWQESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human RORgammat LBD (265 to 507 residues) expressed in Escherichia coli BL21(DE3) cells assessed as transcriptional activation by luciferase reporter gene assay
Measurement: EC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 518.68, ALogP 5.68, HBA 5, HBD 1, PSA 77.4, QED 0.29
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2cccc(CNc3n[nH]c4ccccc34)c2)CC1
InChIKey: XLNVWSCPZSVIAA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 7501 nM (pChEMBL 5.119999885559082)
Descriptors: MW 473.96, ALogP 4.43, HBA 4, HBD 2, PSA 81.33, QED 0.45
Compound (SMILES): NC1(COc2cc(F)c3c(c2)CC(CNCCC2CN(c4ccc5c(n4)NC(=O)CO5)C(=O)O2)C3)CC1
InChIKey: KCZWEDWQXOSEMZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel expressed in CHO cells by electrophysiological patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.55, ALogP 2.14, HBA 8, HBD 3, PSA 128.04, QED 0.44
Compound (SMILES): O=C(NCC(c1scnc1C(F)F)N1CCC(Oc2nc(Cl)cs2)CC1)c1c(F)cccc1Cl
InChIKey: VRRVKFUGTZSMEE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Inhibition of mouse P2X7 receptor expressed in HEK293 cells incubated for 5 mins followed by Bz-ATP addition measured after 3 mins by fluorescence based assay
Measurement: IC50 = 43.9 nM (pChEMBL 7.360000133514404)
Descriptors: MW 551.44, ALogP 6, HBA 7, HBD 1, PSA 67.35, QED 0.37
Compound (SMILES): COc1cc(/N=C(\N)N2CCN(c3cnc(-c4cccc(Cl)c4Cl)c(N)n3)CC2)ccc1C#N
InChIKey: MZIJBZJSXSVRKO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 PTP domain (unknown origin) using DiFMUP as substrate pretreated with enzyme for 20 mins followed by substrate addition and measured for 2 hrs by fluorescence based analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 497.39, ALogP 3.68, HBA 7, HBD 2, PSA 129.68, QED 0.41
Compound (SMILES): O=C(O)Cc1ccc(Cl)c(OCCC2(C3CCCCC3)CCN(c3nc4ccc(Cl)cc4s3)CC2)c1
InChIKey: DGSZYDFMXWLKAL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Agonist activity at mouse PPARdelta (138 to 441 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 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 547.55, ALogP 7.87, HBA 5, HBD 1, PSA 62.66, QED 0.31
Compound (SMILES): N#Cc1ccc(NC2CCCCC2(O)C(F)(F)F)cc1C(F)(F)F
InChIKey: JWYKVNCEXVVNTP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 10 mins by FLIPR tetra analysis
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 352.28, ALogP 4.22, HBA 3, HBD 2, PSA 56.05, QED 0.78
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccccc1)c1ccc(OCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c(OC)c1
InChIKey: NHTKCPNTIPXDDE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 617.61, ALogP 7.49, HBA 9, HBD 1, PSA 100.91, QED 0.14
Compound (SMILES): CC[C@H](N)CNc1ccnc(-c2cc(-c3cnn(C)c3)ccc2O)n1
InChIKey: SCJXQZZYGYLKJG-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: Inhibition of PKD2 (unknown origin)
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 338.42, ALogP 2.4, HBA 7, HBD 3, PSA 101.88, QED 0.64
Compound (SMILES): Nc1ccc(C(=O)/C=C/c2ccc3nccnc3c2)cc1
InChIKey: QUMKPAPQXBIUSL-KRXBUXKQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) transfected in CHO cells assessed as decrease in NEN 4- hydroxylation
Measurement: IC50 = 305.1 nM (pChEMBL 6.519999980926514)
Descriptors: MW 275.31, ALogP 3.11, HBA 4, HBD 1, PSA 68.87, QED 0.45
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)O[C@H](C)c1ccccc1
InChIKey: DZOQSSRBOZUSTP-GOSISDBHSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as INF-beta activation by measuring lucia luciferase activity by QUANTI-Blue assay
Measurement: EC50 = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 547.62, ALogP 3.8, HBA 9, HBD 3, PSA 155.39, QED 0.24
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](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)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
InChIKey: YOAPYPDSJNOZGJ-KXXJSBBQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 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 = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 3367.85
Compound (SMILES): N#CCc1cnc(-c2ccc3ccccc3c2)n1-c1ccnc(N[C@H]2CCCCN(C(=O)C3CC3)C2)n1
InChIKey: QBROFJFJPQJMEQ-DEOSSOPVSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 incubated for 40 mins in presence of ATP and [gamma33P-ATP] by scintillation counting method
Measurement: IC50 = 962.1 nM (pChEMBL 6.019999980926514)
Descriptors: MW 491.6, ALogP 4.75, HBA 7, HBD 1, PSA 99.73, QED 0.42
Compound (SMILES): Nc1ccc(Cl)cc1N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: SNWNZTLWPJKTEO-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged FXR (unknown origin) assessed as increase in recruitment of co-activator SRC-2 by LanthaScreen TR-FRET assay
Measurement: EC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 373.93, ALogP 3.79, HBA 3, HBD 1, PSA 49.57, QED 0.8
Compound (SMILES): N#CSCC(=O)N1c2ccccc2CCc2ccc(Cl)cc21
InChIKey: AHGIFHCAUNNLPO-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged recombinant full length SARS-CoV-2 3CLpro expressed in Escherichia coli BL21(DE3) assessed as inhibition constant using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as fluorogenic substrate incubated for 3 hrs by FRET assay
Measurement: Ki = 24860 nM (pChEMBL 4.599999904632568)
Descriptors: MW 328.82, ALogP 4.32, HBA 3, HBD 0, PSA 44.1, QED 0.77
Compound (SMILES): CN1CC[C@](C)(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)C1=O
InChIKey: KCTCLVINURCCIL-PJCWUCBCSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.42, ALogP 1.33, HBA 6, HBD 2, PSA 86.69, QED 0.8
Compound (SMILES): O=C(NCC(c1scnc1C(F)F)N1CCC(Oc2cccnc2)CC1)c1c(F)cccc1Cl
InChIKey: XJEVNJMNQFZYIQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Inhibition of mouse P2X7 receptor expressed in HEK293 cells incubated for 5 mins followed by Bz-ATP addition measured after 3 mins by fluorescence based assay
Measurement: IC50 = 36.9 nM (pChEMBL 7.429999828338623)
Descriptors: MW 510.97, ALogP 5.28, HBA 6, HBD 1, PSA 67.35, QED 0.45
Compound (SMILES): CC(=O)NCCc1ccc(NC(=O)c2ccc(O)c(O)c2)c(O)c1
InChIKey: FQRMAJBDQCYHAK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) preincubated for 1 hr followed by substrate addition and measured after 1 hr in the presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 12210 nM (pChEMBL 4.909999847412109)
Descriptors: MW 330.34, ALogP 1.73, HBA 5, HBD 5, PSA 118.89, QED 0.54
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNC(=O)Cc1cnccn1
InChIKey: LWTHBEKWTHACJP-AATRIKPKSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human STHP1-Dual KO-STING cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 531.58, ALogP 1.63, HBA 10, HBD 3, PSA 171.94, QED 0.25
Compound (SMILES): Fc1cccc2c1OC1(C=C2)CCNCC1
InChIKey: NHAJKCMYVMZQMV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Partial agonist activity at human 5-HT2CR expressed in human Flp-In-T-REx-293 cells assessed as increase in calcium flux incubated for 60 mins followed by incubation for 30 mins in dark by Flou-4 dye based FLIPR assay
Measurement: EC50 = 928.9 nM (pChEMBL 6.03000020980835)
Descriptors: MW 219.26, ALogP 2.35, HBA 2, HBD 1, PSA 21.26, QED 0.72
Compound (SMILES): CC(C)C[C@H](COCc1ccccc1)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: DSQFWMPIQBMOJL-WVGJEZMVSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.57, ALogP 4.34, HBA 6, HBD 2, PSA 75.61, QED 0.52
Compound (SMILES): COc1nc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3F)c2cc1N1CCC[C@H](OC)C1
InChIKey: QUANGCDVTQSWAW-HIFRSBDPSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of GST-tagged SOS1 (unknown origin) /His6-Tev tagged K-Ras G12D mutant (unknown origin) (1 to 169 residues) protein-protein interaction incubated for 30 mins by alphascreen assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 493.51, ALogP 5.29, HBA 7, HBD 1, PSA 72.4, QED 0.47
Compound (SMILES): COc1cc(CNC(=O)CCCc2ccc(-c3ccccc3)s2)ccc1O
InChIKey: NBNNOQFZPSDKNP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as desensitization by measuring inhibition of capsaicin-induced intracellular calcium accumulation preincubated for 5 mins followed by capsaicin stimulation by Fluo4-AM based assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 381.5, ALogP 4.77, HBA 4, HBD 2, PSA 58.56, QED 0.59
Compound (SMILES): CC(=O)N/C(N)=N/C(=N/S(=O)(=O)N1CCOCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: PYNRDAGAJCQZOR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Antagonist activity at CB1 receptor in mouse brain membrane assessed as inhibition of CP55490-induced GTPgammaS binding by [35S]GTPgammaS binding analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 532.03, ALogP 1.53, HBA 5, HBD 2, PSA 142.05, QED 0.45
Compound (SMILES): CC1=NN(c2ccc(C)cc2)C(=O)/C1=N/Nc1ccc(S(N)(=O)=O)cc1
InChIKey: JCHMBMKFELRULG-CAPFRKAQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA II assessed as inhibition constant by stopped-flow CO2 hydrase assay method
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 371.42, ALogP 1.83, HBA 6, HBD 2, PSA 117.22, QED 0.8
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2ncnc3sc(-c4ccnc(Cl)c4)cc23)cc1
InChIKey: YLSFXAQJEUJURI-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of GST-fused human recombinant chimeric PI5P4Kgamma+ harboring PI5P4Kalpha-like mutations expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 416.92, ALogP 4.55, HBA 7, HBD 1, PSA 84.84, QED 0.49
Compound (SMILES): CCNc1cccc(Nc2c(CC)cccc2CC)n1
InChIKey: INMRKBDZTKEPHM-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase PptT (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: O33336
Assay: Inhibition of Mycobacterium tuberculosis H37Rv PptT by fluorescence polarization assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 269.39, ALogP 4.38, HBA 3, HBD 2, PSA 36.95, QED 0.82
Compound (SMILES): CO[C@@H]1CCCCC[C@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: WFOMWAYINPJPDX-CJKKJBIBSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.48, ALogP 3.06, HBA 6, HBD 2, PSA 75.61, QED 0.64
Compound (SMILES): CC(C)(O)CC(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(NCCN)n3)ccc2C1
InChIKey: FSQMUFXJBGUUNZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using peptide substrate S1 and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 134.65 nM (pChEMBL 6.869999885559082)
Descriptors: MW 452.48, ALogP 2.66, HBA 7, HBD 4, PSA 116.4, QED 0.51
Compound (SMILES): O=C(NCc1ccc2[nH]ccc2c1)N1CC(COc2ccc(C(F)(F)F)c(F)c2)C1
InChIKey: GHWCSAQAPKKBKA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG transfected in CHO cells at -80 mV holding potential by automated patch clamp assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 421.39, ALogP 4.55, HBA 2, HBD 2, PSA 57.36, QED 0.59
Compound (SMILES): O=C1NC(N[C@H]2C3CC4CC2C[C@](O)(C4)C3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: JFDRONLMXPRQPP-MEODAHEFSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 2303 nM (pChEMBL 5.639999866485596)
Descriptors: MW 394.5, ALogP 2.65, HBA 6, HBD 3, PSA 86.61, QED 0.68
Compound (SMILES): CCOc1cccc(Nc2cc(NC)n3ncc(C(=O)N[C@@H]4CCN(C)C4=O)c3n2)n1
InChIKey: XFGPGTRHNMKJSB-CYBMUJFWSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 in human TF-1 cells assessed as reduction of IFNalpha induced STAT1 phosphorylation
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 424.47, ALogP 1.27, HBA 9, HBD 3, PSA 125.78, QED 0.52
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(-c2sc(NC(=O)Cc3ccc(OC)cc3)nc2C)ccc1OC
InChIKey: JWZQGUDNARTDLT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of human recombinant GST tagged P14KIII beta incubated for 10 mins by ADP-Glo kinase method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 503.65, ALogP 4.35, HBA 7, HBD 1, PSA 97.83, QED 0.44
Compound (SMILES): CCN(c1ccc(OC)cc1)S(=O)(=O)C1CC2OC1C(c1ccc(-n3cncn3)cc1)=C2c1ccc(O)cc1
InChIKey: AWHHRNMFBYJONG-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta (unknown origin) assessed as inhibition constant
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 544.63, ALogP 4.29, HBA 8, HBD 1, PSA 106.78, QED 0.35
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](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: CCXORUZPBYUVHN-LWRPMJQVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Partial agonist activity at mouse KOR expressed in HEK293 cells assessed as inhibition of forskolin-induced adenylyl cyclase-dependent cAMP formation incubated for 30 mins by HTRF analysis
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 1709.17
Compound (SMILES): Cc1ccc(NC(=O)NCc2ccccc2C(=O)NC2CCC(=O)NC2=O)cc1Cl
InChIKey: JTJHLVXCCRSPRO-UHFFFAOYSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of ePL tagged GSPT1 degradation in human DF15 cells incubated for 20 hrs by luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.88, ALogP 2.51, HBA 4, HBD 4, PSA 116.4, QED 0.55
Compound (SMILES): COc1ccccc1CCNCc1cccc(OC)c1OCc1ccccc1
InChIKey: WUZWEFHPBMKKNS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 377.48, ALogP 4.62, HBA 4, HBD 1, PSA 39.72, QED 0.52
Compound (SMILES): Cc1c(-c2ccc3cnc(Nc4ccc5c(c4)C(C)(C)OC5)nc3c2)cnc2c1NCCO2
InChIKey: UUVGYKHBHXIMIM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 in human Jurkat cells assessed as reduction in SLP76 phosphorylation at Ser376 residue preincubated for 60 mins followed by alphaCD3/alphaCD28 DynabeadsTM stimulation for 15 mins by AlphaLISA assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 439.52, ALogP 5.31, HBA 7, HBD 2, PSA 81.19, QED 0.45
Compound (SMILES): CNc1ccc2ccc(NC(=O)[C@H]3O[C@@H](n4cc(-c5ccn(C)n5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: KBGVQKBVRSHTTD-AIFLQVKLSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 517.53, ALogP 2.24, HBA 11, HBD 4, PSA 158.03, QED 0.27
Compound (SMILES): OCC(CO)Nc1nc(Nc2cccc(C(F)(F)F)c2)nc(Nc2cccc(C(F)(F)F)c2)n1
InChIKey: OBJJYODUILMCGP-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 1 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 488.39, ALogP 4.16, HBA 8, HBD 5, PSA 115.22, QED 0.3
Compound (SMILES): N#CCc1cnc(-c2ccc3ccccc3n2)n1-c1ccnc(NC2CCCCC2)n1
InChIKey: YAYHNPYFBMMMLU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Measurement of JNK3 Enzyme Activity: First of all, after a substrate was inserted into a prepared base reaction buffer solution (20 mM Hepes (pH 75), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO), a human JNK3 enzyme was added into a prepared substrate solution and then mixed together. As the substrate, ATP (10 μM) and ATF2 (3 μM) were used, among which the ATP was also used as a common substrate. Then, compounds of Examples 1-18 and 25-36, which were dissolved in 100% DMSO, were inserted into an enzyme reaction solution, and then cultured at room temperature for 20 minutes. Then, 33P-ATP was inserted into the above reaction mixture solution to initiate a reaction, then cultured at room temperature for 2 hours, and then an enzyme activity was detected by means of a filter-binding method.Particularly, after each 25 μl of the resulting solution was slowly spotted on P81 paper, it was inserted into a scintillation vial, and washed with 0.75% phosphoric acid four times for 10 minutes each, and with acetone once for 5 minutes. 5 ml of scintillation cocktail was inserted into the above scintillation vial and a resulting signal was read by means of a scintillation counter.
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 409.5, ALogP 4.69, HBA 7, HBD 1, PSA 92.31, QED 0.51
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CCC1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1
InChIKey: UTWSLWJUALGONQ-SKKKGAJSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to MOR (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 681.88, ALogP 1.26, HBA 8, HBD 7, PSA 222.97, QED 0.11
Compound (SMILES): COc1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCCCC2)cn1
InChIKey: RCEHKCAQWBIRAX-VQIMIIECSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of EP300 in human LK2 cells assessed as reduction in intracellular H3K27 acetylation incubated for 3 hrs by chemiluminescence based ELISA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 466.52, ALogP 3.14, HBA 6, HBD 2, PSA 113.1, QED 0.6
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)c4ccc[nH]4)c4c3OCO4)c3c(N)ncnc32)C1
InChIKey: RCFXDPWJSHXBSM-CQSZACIVSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) preincubated for 10 mins followed by kinase substrate and ATP addition and measured for 30 mins by mobility shift assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 500.52, ALogP 2.73, HBA 9, HBD 3, PSA 153.28, QED 0.35
Compound (SMILES): C[C@](O)(Cn1nnc2cc(-c3ccc(F)cc3)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: ABPDMQZBKSNUIP-QHCPKHFHSA-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 483.43, ALogP 4.52, HBA 6, HBD 2, PSA 103.83, QED 0.41
Compound (SMILES): CC1(C(=O)n2nc(-c3ccccn3)cc2NCc2ccc(Cl)s2)CCOCC1
InChIKey: BQWCAFQHPZYVRU-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: KLKB1 Activity Assay: Human KLKB1 protein was obtained from Enzyme Research Labs. The chromogenic substrate S-2302 was obtained from DiaPharma. KLKB1 was assayed in buffer containing 0.05 M Tris (pH 7.4), 0.01 M NaCl and 0.2% w/v PEG-8000. The final concentration of enzyme used was 3 nM KLKB1. The final concentration of substrate used was 250 μM S-2302 for KLKB1. All assays were performed in 96-well microtiter plates at room temperature (RT). The enzyme and inhibitor were pre-incubated for 10 minutes then substrate was added and read at 405 nm in a SpectraMax Plus Spectrophotometer (Molecular Devices). Inhibitor IC50 values were determined by adding test compound as ten point, three-fold serial dilutions in buffer solution, as known in the art. The plate was read at 10 minutes after substrate addition.
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 416.93, ALogP 4.73, HBA 7, HBD 1, PSA 69.04, QED 0.65
Compound (SMILES): Cc1n[nH]c(C)c1-c1ccc(-c2ccc(C(F)(F)F)cc2)c(C(=O)N[C@H](C(=O)N(C)C)c2cccc(C(F)(F)F)c2)c1
InChIKey: JLSVIQMHDYJDNJ-SANMLTNESA-N
Target: NKGD2-ULBP6 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q5VY80
Assay: Inhibition of NKG2D (unknown origin)/ULBP6 (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 588.55, ALogP 6.96, HBA 3, HBD 2, PSA 78.09, QED 0.24
Compound (SMILES): O=C(NCc1cn2cc(CNCc3ccccc3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: UZWLUCFKASKUJT-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 in human MOLM-13 cells assessed as reduction in CD14 expression after 6 days
Measurement: IC50 = 7571 nM (pChEMBL 5.119999885559082)
Descriptors: MW 438.49, ALogP 2.56, HBA 7, HBD 2, PSA 92.8, QED 0.41
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1
InChIKey: PBVAHEBIEXXNNA-CRMJKIRDSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 345.4, ALogP 1.89, HBA 6, HBD 2, PSA 81.18, QED 0.77
Compound (SMILES): COc1ccc2nccc(C(O)C[C@H]3CC[C@H](NCc4cc(F)c(Br)c(F)c4)CC3)c2n1
InChIKey: RCLQISQKEHCDJQ-CCCGKPSOSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling incubated for 30 mins in presence of ATP
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 506.39, ALogP 5.45, HBA 5, HBD 2, PSA 67.27, QED 0.42
Compound (SMILES): CCCCCCCCCCC[C@H](CC(=O)NCCO[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)[C@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC
InChIKey: YBULXGWCOWTMLE-PHJSPYNASA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Agonist activity at TLR4 in mouse RAW264.7 cells assessed as induction of MIP-1beta release incubated for 24 hrs by ELISA
Measurement: EC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 1444.06
Compound (SMILES): C[C@H](O)C(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2C1
InChIKey: SQOLAIUZCKYPCQ-RRQGHBQHSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using peptide substrate S1 and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 478.52, ALogP 3.19, HBA 7, HBD 4, PSA 116.4, QED 0.52
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(=O)N1CCC[C@H]1CC(N)=O
InChIKey: CMRQPVJKSBGWDK-XUSCSWOFSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP14 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence based analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 885.28, ALogP 3.13, HBA 8, HBD 6, PSA 234.17, QED 0.13
Compound (SMILES): Cn1cc(-c2cc(C(N)=O)nc3cc(CN4CCOC(C(F)(F)F)C4)ccc23)cn1
InChIKey: PUIAIYDBFPDZPF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.41, ALogP 2.5, HBA 6, HBD 1, PSA 86.27, QED 0.7
Compound (SMILES): O=C(Nc1ccc(-c2cnn[nH]2)cc1)c1c(O)nc(O)[nH]c1=O
InChIKey: KPHGWHMITGBXPO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: xanthine oxidase activity: Xanthine oxidase inhibition was determined using a standard fluorescence-based assay for xanthine oxidase activity (McHale A, Grimes H, Coughlan M P: Int J Biochem. 10:317-9, 1979) with minor variations. The procedure was internally standardized using allopurinol and DPI as controls for all experiments after determination of their optimal inhibitory concentrations. Experiments on test compounds were performed in triplicate in multi-well plates using 10 concentrations of each compound that ranged over a 3-fold dilution.
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 314.26, ALogP 0.22, HBA 7, HBD 5, PSA 156.88, QED 0.46
Compound (SMILES): [2H]C([2H])([2H])n1ncc2c(Nc3ccc(C(F)(F)F)cc3)nc(NCC(N)c3ccccc3)nc21
InChIKey: ANIPTCWKQVODOH-FIBGUPNXSA-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 = 60.42 nM (pChEMBL 7.21999979019165)
Descriptors: MW 427.43, ALogP 4.24, HBA 7, HBD 3, PSA 93.68, QED 0.43
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(-c2sc(NC(=O)Cc3ccccc3Cl)nc2C)ccc1OC
InChIKey: DKNBRNUZAOLDCR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of human recombinant GST tagged P14KIII beta incubated for 10 mins by ADP-Glo kinase method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 508.07, ALogP 4.99, HBA 6, HBD 1, PSA 88.6, QED 0.44
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: OEVQTWCGWDOIFZ-LVOZBFFPSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.45, ALogP 2.3, HBA 7, HBD 2, PSA 92.68, QED 0.62
Compound (SMILES): O=C(NO)c1ccc(CNc2cccc3ccc(F)nc23)cc1
InChIKey: SUZJSBABBMOGMV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 311.32, ALogP 3.11, HBA 4, HBD 3, PSA 74.25, QED 0.39
Compound (SMILES): O=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCOc1ccc(N(CC(F)(F)F)S(=O)(=O)C2CC3OC2C(c2ccc(O)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: SLCMEAUDHOQYJJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta (unknown origin) assessed as inhibition constant incubated for 2 hrs by fluorescence polarization assay
Measurement: Ki = 11230 nM (pChEMBL 4.949999809265137)
Descriptors: MW 918.9, ALogP 4.7, HBA 12, HBD 4, PSA 218.18, QED 0.09
Compound (SMILES): COc1ccc2/c(=N/O)cc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)c(F)c4)CC3)oc2c1
InChIKey: KLDZWUKEYNHSOV-HKOYGPOVSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma treated human HeLa cells incubated for 48 hrs by absorbance based analysis
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 479.46, ALogP 2.16, HBA 7, HBD 1, PSA 112.65, QED 0.45
Compound (SMILES): COc1c(O)ccc2c1CN1CCc3cc(OCCF)c(O)cc3[C@@H]1C2
InChIKey: GKEKKHSDPFDXQN-INIZCTEOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor assessed as inhibition constant
Measurement: Ki = 5045 nM (pChEMBL 5.300000190734863)
Descriptors: MW 359.4, ALogP 3.11, HBA 5, HBD 2, PSA 62.16, QED 0.88
Compound (SMILES): C#CCN(CCc1cccc(OC)c1)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: XXBSQKDLZGEEKV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.53, ALogP 4.96, HBA 4, HBD 0, PSA 30.93, QED 0.41
Compound (SMILES): CN1CCN(CCCOc2cc(-c3oc4cc(O)cc(O)c4c(=O)c3O)ccc2O)CC1
InChIKey: ATAMLAZOCQANDV-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (unknown origin) to BCL9-FAM (350 to 375 residues) (unknown origin) protein-protein interaction incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 442.47, ALogP 2.3, HBA 9, HBD 4, PSA 126.84, QED 0.43
Compound (SMILES): COc1ccc(N2CCN(C(=O)C3CCN(C(=O)c4ccc(S(N)(=O)=O)cc4)CC3)CC2)cc1
InChIKey: CLGHEGZXCNFRHB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human human carbonic anhydrase II assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 486.59, ALogP 1.54, HBA 6, HBD 1, PSA 113.25, QED 0.69
Compound (SMILES): CCN(CC)C(=O)[C@H]1O[C@@H](n2cc(-c3ccn(C)n3)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QDGVXHDUIARDED-QCUYGVNKSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 415.45, ALogP -0.1, HBA 10, HBD 3, PSA 144.55, QED 0.52