lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: BNLMIPXTXOQLRY-VKEHPUIKSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 expressed in human tsA201 cells assessed as inhibition of glycine-induced receptor activation after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 405.5, ALogP 2.44, HBA 4, HBD 1, PSA 61.88, QED 0.77
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3cc4ccccc4s3)CC2)cc(C(F)(F)F)n1
InChIKey: XTFNKHQCBITNPG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2-long receptor expressed in CHO cell membranes
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 519.64, ALogP 5.34, HBA 6, HBD 1, PSA 61.36, QED 0.43
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(-c3ccc(F)cc3)nn2)OC(C(=O)O)=C[C@@H]1O
InChIKey: LJPLHADKDMOZSZ-QBBQCFRVSA-N
Target: Sialidase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WWR8
Assay: Inhibition of human N-terminal MBP-fused NEU4 expressed in Escherichia coli using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 436.4, ALogP -0.96, HBA 9, HBD 5, PSA 167.03, QED 0.37
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CCC(CCN2CCN(c3cccc(Cl)c3)CC2)CC1
InChIKey: VECUWLITDSFQFD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from human 5-HT2A receptor expressed in HEK293 cell membranes after 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 499.08, ALogP 4.5, HBA 5, HBD 0, PSA 56.75, QED 0.5
Compound (SMILES): CN(C/C=C/c1ccc(C(F)(F)F)cc1)Cc1ccc2c(c1)CCO2.Cl
InChIKey: KAKGKJLYAGMQSX-SQQVDAMQSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of Staphylococcus aureus Newman 6His-tagged CrtN expressed in Escherichia coli BL21(DE3) assessed as reduction in staphyloxanthin levels using diapophytoene as substrate after overnight incubation by spectrophotometric analysis
Measurement: IC50 = 230.6 nM (pChEMBL 6.639999866485596)
Descriptors: MW 347.38, ALogP 4.79, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): Cc1ccccc1Cc1ccc(N2CCC[C@H]2CC(=O)O)cc1
InChIKey: KAXRBSDWCVILLN-IBGZPJMESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 309.41, ALogP 4.03, HBA 2, HBD 1, PSA 40.54, QED 0.91
Compound (SMILES): CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCN(C5CCCCC5)CC4)cc(C(F)(F)F)c3)ccc21
InChIKey: NFZXBQXIWXZUDR-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of recombinant human full length His-tagged Bcr-Abl fusion protein cytoplasmic domain expressed in baculovirus expression system using tyrosine-2 as substrate measured after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 592.71, ALogP 6.32, HBA 6, HBD 1, PSA 64.6, QED 0.36
Compound (SMILES): CCOc1ncc(C)c2c1[C@H](c1ccc(C#N)cc1OC)C(C#N)=C(C)N2
InChIKey: YWJJBRLFZBLSNJ-GOSISDBHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at GAL4-fused human AR LBD (667 to 919 residues) expressed in CHO-K1 cells assessed as inhibition of dihydrotestosterone-induced transactivation activity after 5 to 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 360.42, ALogP 4.02, HBA 6, HBD 1, PSA 90.96, QED 0.89
Compound (SMILES): Cc1nc(C(NC(=O)c2ccc(-c3ccc(Cl)cc3)[nH]2)C2CCCCN2)sc1CO
InChIKey: FITIBROTOQOZHT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 5 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 444.99, ALogP 4.21, HBA 5, HBD 4, PSA 90.04, QED 0.46
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)Nc3cccc(C(=O)O)n3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIKey: HWAFIBSNQWOIQW-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Fluorescence Polarization Anisotropy Competition Assay: Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, black, flat-bottom plates (Greiner Bio-one, Monroe, N.C., USA). The assay was run using either a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) or a fluorescein isothiocyanate-labeled BH3 peptide derived from Bim (FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2) that were purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 15 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). The Bim based assay was run with 1 nM FITC-Bim peptide and 1.5 nM recombinant Mcl-1 (residues 172-327) added to assay buffer (20 mM TRIS pH 7.5, 50 mM NaCl, 3 mM DTT, 0.01% CHAPS). For selectivity assays, 40 nM Bcl-2 (residues 1-207A96T,G110R, Î35-91, replaced with Bcl-xL35-50) or 4 nM Bcl-xL (residues 1-209, loop 45-86 deleted) were incubated with 10 nM FITC-Bak in assay buffer.
Measurement: Ki < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 620.54, ALogP 7.47, HBA 6, HBD 3, PSA 122.13, QED 0.15
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2ccc(F)cc2F)c1
InChIKey: JXGHTJYIRPWBOB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulation of CB1 receptor (unknown origin) assessed as inhibition of CP55940-induced [35S]GTPgammaS binding
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 358.78, ALogP 5.93, HBA 1, HBD 2, PSA 41.13, QED 0.6
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: NJDQLRBZXNPZKN-LADGPHEKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by FRET assay
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 556.64, ALogP 3.14, HBA 8, HBD 3, PSA 147.16, QED 0.3
Compound (SMILES): CC(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@]1(C)CCCCCCCCCCCC[C@@](C)(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C(=O)O)C(=O)O)C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C23CC4CC(CC(C4)C2)C3)NC1=O
InChIKey: MRZXQMDKRBKBNK-BXOHVBLJSA-N
Target: 14-3-3 protein zeta/delta (SINGLE PROTEIN), Homo sapiens
UniProt: P63104
Assay: Inhibition of 14-3-3zeta (unknown origin) in human U87 cells assessed as decrease in exogenous 14-3-3zeta-induced MMP1 mRNA levels after 24 hrs by RT-qPCR analysis relative to control
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 1444.69
Compound (SMILES): CCN(CCCCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1
InChIKey: NPQZWFHXMBANFC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AChE using acetylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 364.49, ALogP 4.37, HBA 3, HBD 0, PSA 40.62, QED 0.46
Compound (SMILES): CCNC(=O)Nc1ccc(-c2ccnc3[nH]nc(C)c23)cc1
InChIKey: CXBIJVCKIMIZKQ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 38667 nM (pChEMBL 4.409999847412109)
Descriptors: MW 295.35, ALogP 3.07, HBA 3, HBD 3, PSA 82.7, QED 0.69
Compound (SMILES): Cl.Oc1cccc(CCN(CCc2cccc(O)c2)CC2CCC2)c1
InChIKey: QBMAURDXLFDBNP-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 325.45, ALogP 3.99, HBA 3, HBD 2, PSA 43.7, QED 0.77
Compound (SMILES): COc1ccccc1CN(C)CCCCN1C(=O)c2ccccc2C1=O
InChIKey: QXXKSCJHTHUCPD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AChE using acetylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 352.43, ALogP 3.2, HBA 4, HBD 0, PSA 49.85, QED 0.54
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(SC)nc3-c3ccc4ccccc4c3)ccn2)c1
InChIKey: NAXWYPGSJFAHQA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR T790M/L858R double mutant (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 20 mins by HTFR assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 507.62, ALogP 6.89, HBA 6, HBD 3, PSA 91.93, QED 0.16
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3sc(CN4CC[C@H]5[C@H](CCc6nnc(C(F)(F)F)n65)C4)cc3n2)c1
InChIKey: GYWXPCAFNAFZEC-UTKZUKDTSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of ATP by HTRF method
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 571.63, ALogP 4.52, HBA 10, HBD 1, PSA 92.43, QED 0.38
Compound (SMILES): C[C@H]1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCCN(C)CC4)cc(C(F)(F)F)c3)ccc21
InChIKey: DDPFCUXJEFSBMK-FQEVSTJZSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of recombinant human full length His-tagged Bcr-Abl fusion protein cytoplasmic domain expressed in baculovirus expression system using tyrosine-2 as substrate measured after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 538.62, ALogP 5.01, HBA 6, HBD 1, PSA 64.6, QED 0.49
Compound (SMILES): CCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc(C23CCC(C(=O)O)(CC2)CC3)n2ccnc(N)c12
InChIKey: LQQCSYOAQDXWAD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 594.59, ALogP 5.72, HBA 8, HBD 3, PSA 144.73, QED 0.25
Compound (SMILES): CNC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1
InChIKey: CQCWHSDMJBAGDC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.6, ALogP 4.35, HBA 7, HBD 1, PSA 80.45, QED 0.55
Compound (SMILES): CS(=O)(=O)c1sc(C(N)=O)c2c1-c1sncc1CC2
InChIKey: RZQHYFZZENKDST-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer-236 binding to GST-tagged CDK8/CyclinC (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 314.41, ALogP 1.47, HBA 6, HBD 1, PSA 90.12, QED 0.91
Compound (SMILES): NS(=O)(=O)c1cccc(/N=C/c2ccc(/C=N/c3cccc(S(N)(=O)=O)c3)cc2)c1
InChIKey: GYTIRGWHLHGXNX-RNIAWFEPSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 5065 nM (pChEMBL 5.289999961853027)
Descriptors: MW 442.52, ALogP 2.48, HBA 6, HBD 2, PSA 145.04, QED 0.56
Compound (SMILES): O=C(NO)c1ccc(CN2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)cc1
InChIKey: UYHSCMQSBJXZGX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using acetylated peptide substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence analysis
Measurement: IC50 = 502.8 nM (pChEMBL 6.300000190734863)
Descriptors: MW 515.55, ALogP 2.73, HBA 6, HBD 3, PSA 118.63, QED 0.27
Compound (SMILES): O=C(COc1ccc(-n2ccnc2)cc1)Nc1ccc(-c2ccccc2)cc1
InChIKey: VHJQAYMEVPBDIB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 369.42, ALogP 4.56, HBA 4, HBD 1, PSA 56.15, QED 0.54
Compound (SMILES): COc1cnc2c(c1)C(=O)c1c-2n(CCCNC2=NCCS2)c(=O)c2cc([N+](=O)[O-])ccc12
InChIKey: IZPXKLAPKCQKQC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant human TDP1 measured by real-time oligonucleotide biosensor assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 465.49, ALogP 2.61, HBA 10, HBD 1, PSA 128.72, QED 0.26
Compound (SMILES): CCCNNC(=O)CCCCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(OC)cc1
InChIKey: ZCZXFHBXRHZTID-MHZLTWQESA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 co-expressed in baculovirus expression system using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 12.09 nM (pChEMBL 7.920000076293945)
Descriptors: MW 535.69, ALogP 4.01, HBA 5, HBD 5, PSA 124.35, QED 0.13
Compound (SMILES): O=C(NC1CCN(Cc2ccc3ccccc3n2)CC1)c1ccc(Cl)cc1Cl
InChIKey: AIGYYZQYCLTLQL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD5
Assay: Inhibition of human GAT2 expresses in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 414.34, ALogP 4.94, HBA 3, HBD 1, PSA 45.23, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1
InChIKey: BOGXPRGLPHYWOZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human membrane bound carbonic anhydrase 9 expressed in Escherichia coli pretreated for 15 mins prior to testing by stopped-flow assay
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 420.43, ALogP 0.89, HBA 7, HBD 4, PSA 168.82, QED 0.32
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn4c5c(cccc35)CCC4)n2)c(OC)cc1N1CC(N(C)C)C1
InChIKey: ZUMIEESYGRUWAS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant cytoplasmic GST-tagged EGFR T790M/L858R double mutant (668 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 15 mins followed by substrate addition measured after 60 mins by FRET-based Z'-Lyte assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 523.64, ALogP 4.67, HBA 8, HBD 2, PSA 87.55, QED 0.32
Compound (SMILES): CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CN(Cc3ccccc3)CC4)n[nH]c2c1
InChIKey: RPBVDGGEBWEVKD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST tagged human recombinant JAK3 catalytic domain expressed in baculovirus using peptide substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by microfluidic assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 467.55, ALogP 5.59, HBA 4, HBD 3, PSA 80.83, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2CCN(c3ccccc3)CC2)cc1
InChIKey: OCDRXCXELZCZQU-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 374.47, ALogP 1.09, HBA 5, HBD 2, PSA 95.74, QED 0.82
Compound (SMILES): Cc1ccc(C#Cc2ccc(C=C3CC(CO)(COC(=O)c4cn(C)c5ccccc45)OC3=O)cc2)cc1
InChIKey: OBNHABKOCPUFDD-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]phorbol 12,13-dibutyrate from PKCalpha (unknown origin) in the presence of porcine brain phosphatidylserine by scintillation counting
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 505.57, ALogP 4.8, HBA 6, HBD 1, PSA 77.76, QED 0.24
Compound (SMILES): O=C1NC(=O)[C@](CNC(=O)c2cc3cc(C(F)(F)F)ccc3o2)(C2CC2)N1
InChIKey: INOYENJSYPDBEC-INIZCTEOSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS5 using 43-mer VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG as substrate measured after 3 hrs by AlphaScreen assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 381.31, ALogP 2.17, HBA 4, HBD 3, PSA 100.44, QED 0.71
Compound (SMILES): O=C1c2cc(-c3ccnc(NC4CCOCC4)n3)[nH]c2CCN1Cc1ccccc1
InChIKey: KERNFUCXORNNFU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human A375 cells harboring BRAF V600E mutant assessed as decrease in phosphorylated ERK2 levels
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 403.49, ALogP 3.26, HBA 5, HBD 2, PSA 83.14, QED 0.68
Compound (SMILES): Cc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2C2CC2)C1
InChIKey: UJLBYGRXKZZXPT-DNVCBOLYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHOK1 cells assessed as reduction in orexin A-induced calcium flux preincubated followed by orexin A addition by FLIPR assays
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 375.47, ALogP 4.21, HBA 4, HBD 0, PSA 66.22, QED 0.8
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)c2cccc(F)c2)CC[C@]314
InChIKey: LJTYDIRSULJWIV-JKKCREDMSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Measurement of Antagonistic Activity Against Orexin Receptors: The Chinese hamster ovary (CHO) cell lines CHOOX1R and CHOOX2R were established by modifying CHO cells to constantly express the NFAT-luciferase gene and either the human OX1R or human OX2R gene. Those cells were plated at 10,000 cells/well in 96-well multiplates with DMEM (manufactured by Sigma-Aldrich Co. LLC) supplemented with 5% FBS (manufactured by Thermo Scientific Inc.) and incubated at 37° C. and 5% CO2 for 48 hours. After removal of the medium, 100 μL of an assay buffer (20 mM HEPES (manufactured by Sigma-Aldrich Co. LLC), Hank's balanced salt solution (manufactured by Gibco), 0.1% BSA (manufactured by Sigma-Aldrich Co. LLC), 2.5 mM probenecid acid (manufactured by Wako Pure Chemical Industries, Ltd.), pH 7.4) containing 5 μM Fura-2AM (manufactured by Cayman Chemical Co.) was added to each well, and incubated at 37° C. and 5% CO2 for 60 minutes. After removal of the buffer containing Fura-2AM, 75 μL of the assay buffer was added to each well. Then, 25 L of the assay buffer containing a test compound at various concentrations and OX-A (manufactured by Peptide Institute, Inc.) was added to start the reaction. The change in intracellular calcium ion concentration induced by the reaction was evaluated by the ratio of fluorescent intensities, which were measured at a wavelength of 510 nm based on the two wavelength excitation approach using FDSS 7000 (manufactured by Hamamatsu Photonics K.K.) with fluorescence excitation at 340 nm and 380 nm. A concentration-response curve on the antagonistic activity was plotted from the values of maximal fluorescent intensity ratio determined when various concentrations of a test compound were added in the presence of 300 μM of OX-A, where a value of maximal fluorescent intensity ratio determined by adding 300 pM of OX-A alone corresponds to 100% and a value of maximal fluorescent intensity ratio determined by adding the assay buffer alone corresponds to 0%. Based on the resulting non-linear regression curve, the 50% maximal inhibitory concentration (IC50) was calculated. Each test compound was dissolved in DMSO to a concentration of 10 mM (the final concentration of DMSO was 1%), and then diluted with the assay buffer to give a final concentration of 3.0×10−10 M to 1.0×10−5 M (a common ratio of 3), while OX-A was diluted to a final concentration of 300 pM. The experiment was performed in quadruplicate plates, and the results of the four independent measurements were averaged to give the value of each reaction, and then the IC50 of a sample was calculated. If the sample number was 2 or more, the averaged IC50 was used.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 594.66, ALogP 3.51, HBA 7, HBD 1, PSA 109.52, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)OCCOc3ccc4ccc(=O)oc4c3)cc2-c2cccc(F)c2)cc1
InChIKey: PKLYOBJSJLJTOD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-LOX in Sprague Dawley rat Leukocytes assessed as reduction in calcium ionophore A23187-induced LTB4 production preincubated for 30 mins followed by calcium ionophore A23187 addition measured after 30 mins by ELISA
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 549.54, ALogP 3.67, HBA 9, HBD 1, PSA 143.72, QED 0.18
Compound (SMILES): CC(=O)N1CCN(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2Cl)C(=O)C1(C)C
InChIKey: RDBPRPFMHXFUAW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as reduction in anti-CD3/anti-CD28-mediated IFNgamma production preincubated for 1 hr followed by anti-CD3/anti-CD28 activation measured after overnight incubation by AlphaLisa assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 447.33, ALogP 3.26, HBA 6, HBD 1, PSA 96.83, QED 0.65
Compound (SMILES): Cc1[nH]c(-c2cc(NS(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2c1C(=O)CCC2
InChIKey: PLXPCRHHULAZDG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: TR-FRET Assay: Compound dilution series were prepared in DMSO via a 3-fold serial dilution from 2.5 mM to 42 nM. Compounds were then diluted 6:100 in assay buffer (20 mM Sodium Phosphate, pH 6.0, 50 mM NaCl, 1 mM EDTA, 0.01% Triton X-100, 1 mM DTT) to yield 3× working solutions. Six microliters (μL) of the working solution was then transferred to white, low-volume assay plates (Costar #3673). A 1.5× assay mixture containing His-tagged bromodomain, Europium-conjugated anti-His antibody (Invitrogen PV5596) and the Alexa-647-conjugated probe molecule was also prepared. Twelve μL of this solution were added to the assay plate to reach a final volume of 18 μL. The final concentration of 1× assay buffer contains 2% DMSO, 50 μM−0.85 nM compound, 8 nM bromodomain, 1 nM antibody and 100 or 30 nM probe (for BDI or BDII, respectively). After a one-hour incubation at room temperature, TR-FRET ratios were determined using an Envision multilabel plate reader (Ex 340, Em 495/520).TR-FRET data were normalized to the means of 24 no-compound controls (high) and 8 controls containing 1 μM un-labeled probe (low). Percent inhibition was plotted as a function of compound concentration and the data were fit with the 4 parameter logistic equation to obtain IC50s Inhibition constants (Ki) were calculated from the IC50s, probe Kd and probe concentration. Typical Z′ values were between 0.65 and 0.75. The minimum significant ratio was determined to evaluate assay reproducibility (Eastwood et al., (2006) J Biomol Screen, 11: 253-261).
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 446.48, ALogP 4.95, HBA 4, HBD 2, PSA 88.26, QED 0.58
Compound (SMILES): NC(=O)c1cccc(NC(=O)/C=C\C(=O)N2CCN(c3ccc(-c4ccccc4)cc3)CC2)c1
InChIKey: AOHKATYJFHGYRV-YPKPFQOOSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full length His6-tagged PARP1 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 454.53, ALogP 3.3, HBA 4, HBD 2, PSA 95.74, QED 0.56
Compound (SMILES): CCC(=O)NCC(CO)c1cccc2ccc(OC)cc12
InChIKey: HEPRAZQZDVDTHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C (VSV) receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 287.36, ALogP 2.45, HBA 3, HBD 2, PSA 58.56, QED 0.86
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cc(C(=O)O)ccn2)C3=O)cc(C)c1Cl
InChIKey: IXXFVSWCZIPWPF-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL after 1.5 hrs in presence of 1% FBS by fluorescence polarization assay
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 660.6, ALogP 7.74, HBA 7, HBD 1, PSA 102.48, QED 0.17
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1nnc(SCc2nc3ccccc3[nH]c2=O)s1
InChIKey: XTKSMYZRQMTSMS-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged recombinant human ATP-activated TRKA kinase domain (441 to 796 residues) expressed in baculovirus expression system preincubated with enzyme/ATP mixture for 20 mins followed by TK substrate-biotin addition followed by further incubation for 15 mins in presence of ATP by HTRF assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 478.48, ALogP 4.73, HBA 7, HBD 3, PSA 112.66, QED 0.28
Compound (SMILES): COCCC(=O)N1CCO[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1
InChIKey: BISLLWYETURXRJ-LJQANCHMSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant full-length His6-tagged BTK (unknown origin) expressed in baculovirus infected Sf9 cells using biotinylated A5 peptide as substrate preincubated for 60 mins followed by substrate addition measured after 120 mins by LANCE TR-FRET assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 569.54, ALogP 3.58, HBA 9, HBD 2, PSA 136.97, QED 0.34
Compound (SMILES): COc1cccc2c1CC[N+](C)(C)C2.O=C[O-]
InChIKey: IILCQOOMJGVBEJ-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M3 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 192.28, ALogP 1.83, HBA 1, HBD 0, PSA 9.23, QED 0.62
Compound (SMILES): C[n+]1c2ccccc2c(-c2ccc(NC(=O)C(F)(F)F)cc2)c2ccccc21.F[B-](F)(F)F
InChIKey: NBFTUVPRELWPTN-UHFFFAOYSA-O
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of pig liver carboxylesterase using 4-nitrophenol acetate as substrate by spectrophotometric analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 381.38, ALogP 4.99, HBA 1, HBD 1, PSA 32.98, QED 0.39
Compound (SMILES): c1ccc(-c2cccc3nc(-c4cncnc4)nc(NCc4ccccn4)c23)cc1
InChIKey: UVJHJIXYGIZLLF-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Caliper Kinase Assay: The analyses were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of purified protein kinase with substrates and test compounds. The reaction was incubated at room temperature for 60 min. and terminated by adding 30 μl of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP® 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The ATP was used at a final concentration equivalent to the Km and the peptide substrate concentration was 1.5 μM. Dose response curves were generated to determine the concentration required to inhibit 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations. IC50 values were derived by non-linear regression analysis.
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 390.45, ALogP 4.76, HBA 6, HBD 1, PSA 76.48, QED 0.47
Compound (SMILES): FC(F)(F)c1cccc(/C=C/c2cnc3ccc(Cl)nn23)c1
InChIKey: SOIYEAXWSCNVLD-SNAWJCMRSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells using CDK7/9-tide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.7, ALogP 4.57, HBA 3, HBD 0, PSA 30.19, QED 0.69
Compound (SMILES): CCC(=O)NCc1cc(C(=O)NCCNC(=O)CCc2cn(CCCCC3CCN(CC(=O)N4c5ccccc5NC(=O)c5ccccc54)CC3)cn2)cc(C(=O)NCCNC(=O)CCc2cn(CCCCC3CCN(CC(=O)N4c5ccccc5NC(=O)c5ccccc54)CC3)cn2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VQYRIMDBHKNCQV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic acetylcholine receptor M5 expressed in CHOK9 cells after 3 hrs by liquid scintillation counting assay
Measurement: Ki = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1358.66
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: SAZVKYFGANAWRA-AKIFATBCSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of IRAP (unknown origin) expressed in HEK 293S GnTI(-) cells by in vitro fluorimetric assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 489.55, ALogP 2.76, HBA 5, HBD 5, PSA 155.74, QED 0.27
Compound (SMILES): CC(C)(C)c1ccccc1Oc1ccc(-c2cccc(C(=O)O)c2)cc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: SLDGXRAZEJMRBM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 564.56, ALogP 8.68, HBA 4, HBD 3, PSA 96.89, QED 0.21
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: OHOQXZAUVZJVRL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human A2058 cells assessed as reduction in phosphorylation of S6 at ser235/236 residues after 1 hr by in-cell Western method
Measurement: IC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 344.38, ALogP -0.42, HBA 10, HBD 1, PSA 115.41, QED 0.79
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCC(NCc3cccc(C(F)(F)F)c3)CC2)nc2ccsc12
InChIKey: NJZLFGQABZGTLC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase Y181C mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 > 707 nM (pChEMBL 6.151000022888184)
Descriptors: MW 551.64, ALogP 7.5, HBA 7, HBD 2, PSA 82.86, QED 0.25
Compound (SMILES): COc1ccc2c(c1)CCN1CCCC21
InChIKey: OCEINGJGFNLPGA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 203.28, ALogP 2.39, HBA 2, HBD 0, PSA 12.47, QED 0.69
Compound (SMILES): COc1cncc(Cc2cc(-c3ccccc3)no2)c1
InChIKey: RHNYFVBEYUTJIM-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPLC analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 266.3, ALogP 3.34, HBA 4, HBD 0, PSA 48.15, QED 0.73
Compound (SMILES): N#Cc1cccc(NCc2ccc3ccc(N)nc3c2)c1
InChIKey: XUKSENWYFUJEFK-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of recombinant human nNOS expressed in Escherichia coli using L-arginine as substrate after 30 secs by hemoglobin capture assay
Measurement: Ki = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 274.33, ALogP 3.3, HBA 4, HBD 2, PSA 74.73, QED 0.77
Compound (SMILES): Cc1cncc(-c2ccc3cnn(-c4cccc(N5CCCNCC5)n4)c3c2)n1
InChIKey: VDBZBBXSPQNDOH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins in presence of ATP by caliper microfluidic mobility shift assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 385.48, ALogP 2.99, HBA 7, HBD 1, PSA 71.76, QED 0.58
Compound (SMILES): CCCN(CCCCOc1ccc2ccnn2c1)[C@H]1CCc2c(O)cccc2C1
InChIKey: JQXMVFBXXAKVDC-NRFANRHFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine D2S receptor expressed in CHO cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 393.53, ALogP 4.47, HBA 5, HBD 1, PSA 50, QED 0.55
Compound (SMILES): Cc1cc(C)cc(-c2nc(NC3CC4CCC3C4)c3ncn([C@@H]4O[C@H](Cn5nc(C)cc5C)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: DYGLUVUVCNVFNM-JWMPSBNMSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at recombinant human adenosine A2B receptor expressed in CHO cell membranes assessed as stimulation of adenylyl cyclase activity in presence of [alpha-31P]ATP
Measurement: EC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 543.67, ALogP 3.84, HBA 10, HBD 3, PSA 123.14, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCN)C(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: LEZUSEYAKFICPV-YTAGXALCSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55040
Assay: Agonist activity at mouse NMUR1 expressed in CHO cells assessed as induction of Ca2+ flux measured for 180 secs by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1189.43
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3ccsc3)n2n1
InChIKey: OJYINLHOEHUFHI-NSHDSACASA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells using CDK7/9-tide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 288.38, ALogP 2.64, HBA 6, HBD 2, PSA 62.45, QED 0.76
Compound (SMILES): COc1ccc(CNc2nc(NC3CC3)nc3ccccc23)cc1OC
InChIKey: MOIHFYGKSJRYIE-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-induced human recombinant amyloid beta (1 to 40 residues) aggregation expressed in Escherichia coli measured over 24 hrs by ThT-based fluorescence spectroscopic method
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 350.42, ALogP 3.83, HBA 6, HBD 2, PSA 68.3, QED 0.67
Compound (SMILES): COc1cc2ncnc(Nc3n[nH]cc3C#N)c2cc1OC
InChIKey: OQUOJUDRDBAFJQ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human CDK9/cyclin T expressed in insect cells using YSPTSPSYSPTSPSYSPTSPSKKKK as substrate after 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 296.29, ALogP 1.99, HBA 7, HBD 2, PSA 108.74, QED 0.76
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1OCCOc1cccc(/C=C/C(=O)c2ccccc2)c1.Cl
InChIKey: WXZCZWIDUOOCNG-CALJPSDSSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of recombinant rat liver thioredoxin reductase after 60 mins by DTNB reduction assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 407.47, ALogP 2.57, HBA 8, HBD 2, PSA 115.53, QED 0.39
Compound (SMILES): O=C(c1csc(-c2cccnc2)n1)N1CCOCC1
InChIKey: SOIXRSCXYYNCSV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5-HT2B receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.33, ALogP 1.68, HBA 5, HBD 0, PSA 55.32, QED 0.84
Compound (SMILES): COc1cccc(-c2cn3c(=O)n(-c4ccccc4)nc3c(N)n2)c1
InChIKey: DGZYELJXFNQUAZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 333.35, ALogP 2.14, HBA 7, HBD 1, PSA 87.44, QED 0.62
Compound (SMILES): COc1cc(CN(C)C)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: YLAPHXZIXJJZIH-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of ALK IR Anaplastic Lymphoma Kinase Activity: To measure the activity of the N2-(2-methoxyphenyl)pyrimidine derivative represented by formula 1 of the present invention to inhibit anaplastic lymphoma kinase (ALK) activity at enzyme level, the following experiment was performed by the same manner as described in experimental example 1 except that IR (Insulin Receptor) protein was used instead of ALK WT protein.
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 504.06, ALogP 5.18, HBA 8, HBD 2, PSA 96.45, QED 0.41
Compound (SMILES): Cc1cc(CNC(=O)c2cc([C@@H]3CCNC[C@H]3COc3ccc4c(c3)OCO4)ccc2F)n[nH]1
InChIKey: AHCBMZHRZKZRMY-PXNSSMCTSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Bos taurus
UniProt: P43249
Assay: Inhibition of bovine GRK5 after 5 mins after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 466.51, ALogP 3.29, HBA 6, HBD 3, PSA 97.5, QED 0.49
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3nccc4sccc34)CC1)CCCC2O
InChIKey: ABTOFZCPUPVFTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) after 10 mins by calcium 5 dye based FLIPR assay
Measurement: IC50 = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 425.56, ALogP 2.35, HBA 8, HBD 1, PSA 74.49, QED 0.69
Compound (SMILES): CC#CCOc1ccc(C(=O)N[C@H](C(=O)NO)C(C)(C)N)cc1
InChIKey: JPCUWLVKAJJSLN-CYBMUJFWSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.36, ALogP 0.43, HBA 5, HBD 4, PSA 113.68, QED 0.34
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O)C(=O)O)CC1
InChIKey: KZVAPEDXJIAWSS-KEDSPCRTSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55040
Assay: Agonist activity at mouse NMUR1 expressed in CHO cells assessed as increase in intracellular calcium influx after 180 secs by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 1987.46
Compound (SMILES): N/C(=N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(Cl)cc1
InChIKey: UAFSZWRCJFMEBV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from mouse CB2R expressed in CHOK1 cell membranes
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 610.95, ALogP 6.6, HBA 3, HBD 1, PSA 100.48, QED 0.2
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: ZUEIUQGEIFOZIJ-GCRLEYHISA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by FRET assay
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 481.57, ALogP 3.32, HBA 6, HBD 3, PSA 117.62, QED 0.35
Compound (SMILES): CN(c1ncc(C(N)=O)c2sc(-c3ccccc3)cc12)[C@H]1CCCNC1
InChIKey: QTKQQSVCNOBUED-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by patch clamp assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 366.49, ALogP 3.25, HBA 5, HBD 2, PSA 71.25, QED 0.74
Compound (SMILES): CCOC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(Br)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: OWAPVYBGILLXPH-RUZZFIIFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [125I]RTI-55 binding to recombinant human SERT expressed in HEK293 cell membranes preincubated for 10 mins followed by radioligand addition measured after 90 mins by micro beta scintillation counting analysis
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 518.39, ALogP 1.94, HBA 10, HBD 3, PSA 122.39, QED 0.35
Compound (SMILES): Cl.Cl.NCc1cc(Oc2cccc(C(=O)N3CC[C@@H](N)C3)c2)nc(C(F)(F)F)c1
InChIKey: QOLRGZXXPUCRFH-FFXKMJQXSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28300
Assay: Inhibition of human LOX expressed in HEK cells assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition in presence of 0.1% BSA measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 380.37, ALogP 2.52, HBA 5, HBD 2, PSA 94.47, QED 0.85
Compound (SMILES): Clc1cccc(Cl)c1-c1nc2ccnc(Nc3cc(N4CCN(C5COC5)CC4)ncn3)c2[nH]1
InChIKey: AUBIFSRYSKQIJW-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) assessed as reduction in IL-23 induced STAT3 phosphorylation by cell based ELISA
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 497.39, ALogP 3.99, HBA 8, HBD 2, PSA 95.09, QED 0.43
Compound (SMILES): Cc1cn2c(=O)n(-c3ccc(O)cc3)nc2c(N)n1
InChIKey: AJSWBABABMMWJK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 257.25, ALogP 0.48, HBA 7, HBD 2, PSA 98.44, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)NCC2c3ccccc3CCN2C)cc1
InChIKey: WZWSGIKJEHXDIO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in HEK293 cells assessed as inhibition of forskolin-induced adenylyl cyclase-mediated cAMP accumulation after 30 mins by HTRF assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 294.4, ALogP 2.95, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5cccc(F)c5)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: PWGOJUSCXLZCQN-QCUYGVNKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from recombinant human adenosine A3A receptor expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 441.43, ALogP 0.58, HBA 12, HBD 3, PSA 148.92, QED 0.39
Compound (SMILES): [2H]C1([2H])OC(N)=N[C@]12c1cc(-c3cncnc3)ccc1C[C@]21CC[C@@H](OC)[C@H](CC)C1
InChIKey: XWPKJWXXVQEOTC-STERQVHBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells assessed as decrease in sAPP-beta release after 16 to 17 hrs
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 392.5, ALogP 3.45, HBA 6, HBD 1, PSA 82.62, QED 0.87
Compound (SMILES): Cn1cc2cc(C(=O)Nc3ccc(F)c(F)c3)ccc2n1
InChIKey: SQQXZJVTMWCPKH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in Sprague-Dawley rat liver mitochondria using p-tyramine as substrate measured for 45 mins in presence of MAOA inhibitor clorgyline by continuous fluorescence-based method
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 287.27, ALogP 3.1, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: SLLBQNVGZMNZFA-NYYWCZLTSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase-9 preincubated for 10 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 332.38, ALogP 1.99, HBA 4, HBD 2, PSA 98.49, QED 0.82
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3nc(-c4ccc(OC(F)F)cc4)nn3c2)cc1
InChIKey: HBAPOFLCQDSXTE-FQEVSTJZSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at rat PK-tagged GPR40 expressed in human U2OS cells assessed as EA-tagged beta-arrestin recruitment after 90 mins in presence of 1 % heat inactivated FBS by beta-galactosidase reporter gene assay
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 477.47, ALogP 5.16, HBA 6, HBD 1, PSA 85.95, QED 0.34