lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(CCCCC(=O)NO)c2n1
InChIKey: RDCWDIGHSNQTQV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using trypsin and LGK(Ac)-AMC as substrates incubated for 1 hr and measured by fluorescence assay
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 316.32, ALogP 1.34, HBA 8, HBD 3, PSA 132.09, QED 0.35
Compound (SMILES): O=C(NCC(F)(F)F)[C@@H]1Cc2cccc(c2)Oc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@@H](CCc2ccccc2)C(=O)N1
InChIKey: MNBPUBDMQBHNLF-AWCRTANDSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit using Ac-ANW-AMC as substrate measured after 1.2 hrs in presence of SDS
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 636.67, ALogP 3.85, HBA 5, HBD 3, PSA 116.84, QED 0.38
Compound (SMILES): Cc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)C(C2CC2)C2CC2)cc1
InChIKey: CQKVACARDGYEMU-VWLOTQADSA-N
Target: Interleukin-17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q16552
Assay: Binding affinity to human IL-17A assessed as thermal stability by measuring increase in unfolding temperature by differential scanning fluorimetry
Measurement: Kd = 32 nM (pChEMBL 7.5)
Descriptors: MW 474.61, ALogP 4.64, HBA 5, HBD 3, PSA 104.7, QED 0.42
Compound (SMILES): NC(=O)c1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: MDRNTIORVNLELJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Dunkin-Hartley guinea pig brain cortex Sigma 1 receptor incubated for 150 mins by liquid scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 323.4, ALogP 1.74, HBA 3, HBD 1, PSA 66.64, QED 0.93
Compound (SMILES): COc1ccc(C2CC(c3cccs3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: ZHXLXUJULQEMHY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using p-Nitrophenylacetate as substrate by SDS-PAGE analysis
Measurement: Ki = 37.3 nM (pChEMBL 7.429999828338623)
Descriptors: MW 443.55, ALogP 3.77, HBA 7, HBD 1, PSA 94.22, QED 0.63
Compound (SMILES): CC(C)(C)OC(=O)NC(CSCc1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1)C(=O)O
InChIKey: CXJJIIVCCYQCRE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at yeast Gal4-fused human PPARgamma transfected in human HepG2 cells assessed as transactivation by measuring beta-galactosidase activity incubated for 20 hrs by luminometry
Measurement: EC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 460.51, ALogP 4.04, HBA 7, HBD 2, PSA 135.84, QED 0.33
Compound (SMILES): Cc1c2cc(cc1C(=O)Nc1cc(Cl)cc(C(F)(F)F)c1)NOCCCCC(=O)N[C@H]1CCCN(C1)c1ccc3ncc(n3n1)C#C2
InChIKey: WLLYMKLGVMLEFL-DEOSSOPVSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC (unknown origin) using Ser/Thr 06 peptide as substrate incubated for 1 hr in presence of 50 uM ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 37.8 nM (pChEMBL 7.420000076293945)
Descriptors: MW 666.1, ALogP 5.97, HBA 8, HBD 3, PSA 112.89, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3cccs3)CC2c2ccc(F)cc2)cc1
InChIKey: UAKPZGJATNUUKM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using p-Nitrophenylacetate as substrate by SDS-PAGE analysis
Measurement: Ki = 37.3 nM (pChEMBL 7.429999828338623)
Descriptors: MW 401.49, ALogP 3.89, HBA 5, HBD 1, PSA 75.76, QED 0.72
Compound (SMILES): Cc1ccc(-n2nc3c(N)nnc(N)c3c2-c2ccccc2)cc1C
InChIKey: GBXLUHJCUDAZKM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 330.4, ALogP 3.26, HBA 6, HBD 2, PSA 95.64, QED 0.59
Compound (SMILES): O=c1[nH]c2cccc(N3CCN(Cc4nc5ccccc5[nH]4)CC3)c2[nH]1
InChIKey: KQNOROJGCNCXGL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DAPT from human 5-HT1A receptor expressed in CHO-K1 cells membrane by scintillation counter analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 348.41, ALogP 2.05, HBA 4, HBD 3, PSA 83.81, QED 0.53
Compound (SMILES): Cc1ccc(OCCC2CCCCC2)cc1-c1cccc(COc2ccc(OCC(=O)O)c(F)c2)c1
InChIKey: SXZMJYRHZCINAL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at pBIND tagged human PPARdelta expressed in human HepG2 cells incubated for 18 hrs by dual luciferase reporter assay
Measurement: EC50 = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 492.59, ALogP 7.19, HBA 4, HBD 1, PSA 64.99, QED 0.31
Compound (SMILES): Cc1ccn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc5cccnn45)c3)cc(C(F)(F)F)c2)c1
InChIKey: XNKLGYLNFISRHP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human full-length His-tagged ABL1 T315I mutant cytoplasmic domain expressed in baculovirus infected insect cells using Tyr 02 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 = 626 nM (pChEMBL 6.199999809265137)
Descriptors: MW 499.5, ALogP 5.81, HBA 5, HBD 1, PSA 64.22, QED 0.32
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(-c2cn(S(C)(=O)=O)c3ccccc23)n1
InChIKey: LCBJPUMPXNDJSE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) by ELISA
Measurement: IC50 = 41.9 nM (pChEMBL 7.380000114440918)
Descriptors: MW 610.18, ALogP 4.53, HBA 10, HBD 1, PSA 95.83, QED 0.32
Compound (SMILES): Cc1ccccc1-c1ccc(-c2nc(-c3ccc(CN(C)CCC(=O)O)c(F)c3)no2)cc1C(F)(F)F
InChIKey: WGQKJRQXCSGORT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: In Vitro Binding Assay: Newly synthesized compounds were first evaluated for binding potency toward S1P1 by a [32P]S1P competitive binding assay following published procedure (J. Rosenberg, H. Liu, Z. Tu, A practical process for the preparation of [32P]S1P and binding assay for S1P receptor ligands, Appl. Radiat. Isot. 102 (2015) 5-9), and using S1P as a reference compound. [32P]S1P was first prepared by incubating sphingosine and [γ-32P]ATP with sphingosine kinase 1 as previously reported (J. Rosenberg, H. Liu, Z. Tu, A practical process for the preparation of [32P]S1P and binding assay for S1P receptor ligands, Appl. Radiat. Isot. 102 (2015) 5-9). [32P]S1P was dissolved in DMSO, and then diluted in the assay buffer (50 mM HEPES-Na with 5 mM MgCl2, 1 mM CaCl2, and 0.5% fatty acid-free bovine serum albumin, pH=7.5). Compounds were dissolved in DMSO and diluted to different concentrations with assay buffer, followed by adding commercial cell membranes expressing recombinant human S1P receptors (1, 2, 3, 4, and 5) in the assay buffer at room temperature in 96-well plate. [32P]S1P solution was then added to give a final volume of 150 μL containing 0.1 nM of [32P]S1P and 1 μg of membrane protein per well. Competitive binding was performed for 60 min at room temperature and terminated by collecting the membranes onto 96-well glass fiber (GF/B) filtration plates (Millipore, Billerica, Mass.). Each filter was washed with 200 μL of assay buffer for five times. The filter bound radionuclide was measured by a Beckman LS3801 scintillation counter using Cherenkov counting. The reported IC50 values were calculated using the 4 parameter equation, least-square non-linear regression curve-fit, with GraphPad Prism software (GraphPad Software, Inc). Each assay was repeated at least three times with duplicate wells for each compound; the reported values (mean±SD, nM) are calculated from the average of all assays. Assays for compounds which showed no activity (IC50>1000 nM) were only repeated twice.
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 513.49, ALogP 6.44, HBA 5, HBD 1, PSA 79.46, QED 0.27
Compound (SMILES): CCCCCSC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: ZEMJDBYGXIHYBK-VCDMFGLTSA-N
Target: Appetite-regulating hormone (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBU3
Assay: Displacement of C-terminal Cys-tagged human LEAP2-SmBiT tracer from C-terminal Cys-tagged human Ghrelin expressed in HEK293T cells by microplate reader based NanoBiT-binding assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 3330.92
Compound (SMILES): COc1cc(-n2ccc(NC(=O)C3(c4ccccc4F)CC3)n2)ccn1
InChIKey: WXLDNUYTWSCBFW-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 in human HEK2936E cells assessed as reduction of C26:0 LPC synthesis incubated for 48 hrs by cellular assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 352.37, ALogP 3.09, HBA 5, HBD 1, PSA 69.04, QED 0.77
Compound (SMILES): CCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: HGQQFDBEEZYZIH-GIUVAWJUSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 933.21, ALogP 7.34, HBA 6, HBD 4, PSA 157.02, QED 0.06
Compound (SMILES): Cc1cc(-c2ccnc(C(F)F)c2)ncc1OC[C@@](C)(N)CC(C)C
InChIKey: VYPORTDNBOGDIG-IBGZPJMESA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UHJ0
Assay: Displacement of 3H-LP-927443 from AAK1 in C57BL6 mouse brain homogenate assessed as inhibition constant incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 349.43, ALogP 4.53, HBA 4, HBD 1, PSA 61.03, QED 0.8
Compound (SMILES): Cc1cccc2sc(NC(=O)CCN3CCN(CCCN(C)C)CC3)nc12
InChIKey: IRQIUGGXEPXXJY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChe using butyrylthiocholine iodide as substrate incubated for 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 389.57, ALogP 2.5, HBA 6, HBD 1, PSA 51.71, QED 0.75
Compound (SMILES): Cc1cccc(C)c1[SeH]
InChIKey: HKSCBUCMYQTSHQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 185.13
Compound (SMILES): NCCSc1nc(NCc2ccc(-n3cccn3)cc2)c2[nH]nc(C3CCC3)c2n1
InChIKey: MJACTWDJXKRKAV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/G1/S-specific cyclin-D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of GST-tagged CDK2/cyclin D1 (unknown origin) expressed in Sf9 cells using RPPTLSPIPHIPR peptide as substrate in presence of ATP and [gamma33-P] ATP by radioisotope filter binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 420.55, ALogP 3.47, HBA 8, HBD 3, PSA 110.33, QED 0.3
Compound (SMILES): COc1cc2nc(NCCCN3CCN(C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: GTROCWLWUVDATG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) assessed as reduction in substrate methylation using histone H3 and SAM as substrate measured after 15 to 60 mins by microfluidic capillary electrophoresis analysis
Measurement: Ki = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 533.72, ALogP 3.77, HBA 9, HBD 2, PSA 78.02, QED 0.36
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(-c4cccnc4Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: NGLIKRYKHLMUBP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of wild-type FGFR2 (unknown origin) by radiometric kinase activity assay
Measurement: IC50 = 1.83 nM (pChEMBL 8.739999771118164)
Descriptors: MW 580.52, ALogP 6.49, HBA 9, HBD 2, PSA 87.67, QED 0.23
Compound (SMILES): Cl.Oc1c(Br)cccc1C1NCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: BPJLQFGNTXHWIX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 377.67, ALogP 4.52, HBA 2, HBD 3, PSA 48.05, QED 0.58
Compound (SMILES): CCn1cc(S(N)(=O)=O)c2cc(NC(=O)c3cc(-c4ccccc4C)nc4ccc(OC)cc34)ccc21
InChIKey: NEUJAPFDFXKDNQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 assay
Measurement: Ki = 79810 nM (pChEMBL 4.099999904632568)
Descriptors: MW 514.61, ALogP 5.09, HBA 6, HBD 2, PSA 116.31, QED 0.33
Compound (SMILES): Cc1ccc(-c2nc(N)nc3c2cnn3Cc2cccc(/C=C/C(=O)Nc3ccccc3N)c2)o1
InChIKey: HVVQUQVIRJTUQZ-ZRDIBKRKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using trypsin and LGK(Ac)-AMC as substrates incubated for 1 hr and measured by fluorescence assay
Measurement: IC50 = 2532 nM (pChEMBL 5.599999904632568)
Descriptors: MW 465.52, ALogP 4.26, HBA 8, HBD 3, PSA 137.88, QED 0.25
Compound (SMILES): Cc1cc(-c2c(-c3ccncc3)n[nH]c2C)cc(C)c1-c1cccc(S(N)(=O)=O)c1
InChIKey: UXUQSDQVZKMKJJ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 418.52, ALogP 4.38, HBA 4, HBD 2, PSA 101.73, QED 0.51
Compound (SMILES): CS(=O)(=O)Nc1ccc(OCCNCC2COc3ccccc3O2)cc1.Cl
InChIKey: PWVWGAOSSSTXJF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as inhibition constant pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.45, ALogP 1.87, HBA 6, HBD 2, PSA 85.89, QED 0.68
Compound (SMILES): O=C(O)CN(NC(=O)c1ccc(CNC(=O)c2cccc(C(=O)O)c2)cc1)C(=O)[C@H]1O[C@@H]1C(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIKey: HJTJKHSWQFZEGO-ZFESHMOZSA-N
Target: Sentrin-specific protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC62
Assay: Inhibition of human SENP2 using QTGG-AFC as substrate by fluorescence based analysis
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 763.8, ALogP 5.62, HBA 7, HBD 4, PSA 182.71, QED 0.08
Compound (SMILES): COc1ccc(NCC(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(OC(F)(F)F)cc5)c4)no3)cc2)cc1
InChIKey: HPSCXZIDTJZKBM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 576.54, ALogP 6.5, HBA 9, HBD 3, PSA 123.43, QED 0.17
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)OC)cc3C2=O)cc1
InChIKey: KNGXJTQDUFTJJO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 10 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 353.33, ALogP 2.45, HBA 6, HBD 0, PSA 89.98, QED 0.62
Compound (SMILES): Oc1ccc(CNc2cc(C(F)(F)F)cc3[nH]ncc23)c(Cl)c1
InChIKey: QRIJLSSABIPXPM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal hexa-histidine tagged human IDO1 (12 to 403 residues) expressed in Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 to 60 mins by microplate reader analysis
Measurement: IC50 = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 341.72, ALogP 4.55, HBA 3, HBD 3, PSA 60.94, QED 0.65
Compound (SMILES): CC(C)N1CCc2c(-c3cnn(C4CCNCC4)c3)cnc(N)c2C1=O
InChIKey: BNRSWMLKHCENGN-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 (unknown origin)
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 354.46, ALogP 1.86, HBA 6, HBD 2, PSA 89.07, QED 0.88
Compound (SMILES): Nc1nc(N)nc(NCCCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)n1
InChIKey: FZRJIKQGMGQNFB-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 CHO-K1 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 439.4, ALogP 3.14, HBA 8, HBD 3, PSA 109.22, QED 0.51
Compound (SMILES): Nc1sc(-c2ccc(C(=O)NCCCC#Cc3ccc(Nc4ncnc5c4ncn5[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)cc3)cc2)c(-c2cccc(C(F)(F)F)c2)c1C(=O)c1ccccc1
InChIKey: MMKNPNDGKGECTI-VKKZGUSMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1 receptor expressed in Flp-In-CHO cells assessed as stimulation of calcium mobilization by calcium mobilization assay
Measurement: EC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 873.91, ALogP 6.97, HBA 13, HBD 6, PSA 197.74, QED 0.04
Compound (SMILES): c1ccc2c(-c3cnc4n[se]nc4c3)c[nH]c2c1
InChIKey: IOVBTKAYZUMLGK-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO2 expressed in mouse P815B cells using L-tryptophan as substrate incubated for 7 hrs by UPLC analysis
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 299.19
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCCCC(=O)NO
InChIKey: SIQBLLZQOYYRSQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of purified human HDAC1 using Ac-Leu-Gly-(e-Ac)Lys-AMC by fluorometric HDAC assay
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 442.46, ALogP 3.35, HBA 5, HBD 2, PSA 96.67, QED 0.29
Compound (SMILES): COc1cc2ncnc3c2cc1OCCOCCOCCOc1cccc(Cl)c1N3
InChIKey: IORKAYFARHABIF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) Del19 mutant preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 = 42.9 nM (pChEMBL 7.369999885559082)
Descriptors: MW 431.88, ALogP 3.84, HBA 8, HBD 1, PSA 83.96, QED 0.62
Compound (SMILES): Cc1ccc(CN2CCC(CNC(=O)c3ccc4c(c3)[nH]c3c(NC(=O)C5CC5)nccc34)CC2)cc1
InChIKey: WXTJUQBZJRDWMR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 495.63, ALogP 5.02, HBA 4, HBD 3, PSA 90.12, QED 0.34
Compound (SMILES): CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: CAFXVHWGUZVBJT-LJQANCHMSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to human recombinant CA5A assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 58.7 nM (pChEMBL 7.230000019073486)
Descriptors: MW 433.53, ALogP 1.94, HBA 5, HBD 3, PSA 127.59, QED 0.56
Compound (SMILES): O=C1Sc2nc(Cl)nc(NCc3ccc(O)cc3)c2C1c1ccccc1
InChIKey: VGZSTEKUVRBHLT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at RST7-ERalpha (unknown origin) co-expressed with (ERE)TK-luciferase reporter plasmid transfected in human HepG2 cells incubated for 24 hrs by Renilla luciferase based reporter assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 383.86, ALogP 4.21, HBA 6, HBD 2, PSA 75.11, QED 0.52
Compound (SMILES): Cl.Fc1ncccc1C1NCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: PITOHRLWVQMZNB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 301.75, ALogP 3.59, HBA 2, HBD 2, PSA 40.71, QED 0.67
Compound (SMILES): CCCCNCC(=O)Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1
InChIKey: XVCDPAYDRQBECA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 15730 nM (pChEMBL 4.800000190734863)
Descriptors: MW 526.52, ALogP 5.77, HBA 8, HBD 3, PSA 114.2, QED 0.21
Compound (SMILES): O=C1c2ccccc2-c2nccc3cc(OCCN4CCOCC4)cc1c23
InChIKey: PVZNAGOIKGNGJW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BchE using S-butyryl thiocholine iodide as substrate incubated for 10 mins followed by substrate addition measured at 0 to 180 secs by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.41, ALogP 3.16, HBA 5, HBD 0, PSA 51.66, QED 0.56
Compound (SMILES): O=C(NCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12
InChIKey: HANRHTWEKYINMG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 481.6, ALogP 4.71, HBA 4, HBD 3, PSA 90.12, QED 0.36
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CCCCNC(=O)CCCCNC(=O)CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: NDPYOUYRQGSPLE-KUVKOWMYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 expressed in CHO-RD-HGA16 cells measured by calcium mobilization assay
Measurement: IC50 = 618 nM (pChEMBL 6.210000038146973)
Descriptors: MW 1317.61
Compound (SMILES): CC1COCCN1c1nc(-c2c[nH]c3ccccc23)nc2c1CN(S(=O)(=O)C(C)C)C2
InChIKey: DLXAYOXMPQUZEL-UHFFFAOYSA-N
Target: FKBP12A/mTOR (PROTEIN COMPLEX), Homo sapiens
UniProt: P62942
Assay: Inhibition of human full length recombinant mTOR/FKBP12 in presence of [gamma-33P]ATP incubated for 40 mins by radiometric scintillation counting analysis
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 441.56, ALogP 2.9, HBA 6, HBD 1, PSA 91.42, QED 0.67
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: SSRKMRKOAIRANV-YBEMNCNDSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with 3XGRE-promoter luciferase plasmid construct assessed as induction of receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 478.44, ALogP 6.19, HBA 3, HBD 1, PSA 38.05, QED 0.28
Compound (SMILES): O=C(c1cccc(O)c1)N1CCC(Cc2cccc(Oc3ccccc3)c2)CC1
InChIKey: XNDGXGMGLPQQBA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC arachidonoyl amide as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.48, ALogP 5.28, HBA 3, HBD 1, PSA 49.77, QED 0.65
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCC(=O)NO)c3nc(N)nc(C)c3c2)cc1F
InChIKey: QISBFEKHFJGYOB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full-length HDAC1 (unknown origin) by Color-de-Lys assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 443.48, ALogP 3.56, HBA 8, HBD 3, PSA 132.48, QED 0.25
Compound (SMILES): CCOC(=O)c1cn(Cc2ccc(F)cc2)c2ccc(C(C)=O)cc2c1=O
InChIKey: RVHURORZXWXWCJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant His-tagged HIV-1 NL4-3 integrase expressed in Escherichia coli BL21 pLys using GTGTGGAAAATCTCTAGCA/ACTGCTAGAGATTTTCCACAC as DNA substrate incubated for 2 hrs by densitometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.38, ALogP 3.57, HBA 5, HBD 0, PSA 65.37, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: PFEKGSUYFURXSR-MPAYVIJZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO cells coexpressing beta-arrestin-2 assessed as stimulation intracellular calcium mobilization measured after 180 secs by Fluo-3-AM dye based fluorescence assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 3251.66
Compound (SMILES): COc1cccc(CC(=O)N(C)c2cccc3ccc(NS(=O)(=O)c4cc(-c5cccc(C(=O)N(C)C)c5)ccc4OC)cc23)c1
InChIKey: ZAUUZIRLIWCWEF-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at OX2R (unknown origin)
Measurement: EC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 637.76, ALogP 6.23, HBA 6, HBD 1, PSA 105.25, QED 0.19
Compound (SMILES): Cc1cccc2c1OC[C@H]2C[C@H](NC(=O)Cc1ccccc1)B(O)O
InChIKey: VHVPODHDCQQIQT-WBVHZDCISA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate preincubated for 2 hrs followed by substrate addition and measured after 1 hr by fluorescence intensity assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 339.2
Compound (SMILES): C=CC(=O)Nc1cc(N2CCC(N3CCOCC3)CC2)cc(F)c1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: NSQXUXMIWSHGRV-LJQANCHMSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 V550L mutant (unknown origin)
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 654.57, ALogP 6.71, HBA 8, HBD 3, PSA 107.64, QED 0.17
Compound (SMILES): O=C(O)Cc1ccc(O)cc1Cc1ccccc1
InChIKey: SYSSEELXNKGLMA-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cerebral cortex membrane homogenates assessed as inhibition constant measured after 60 mins by TopCount scintillation counting method
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 242.27, ALogP 2.61, HBA 2, HBD 2, PSA 57.53, QED 0.87
Compound (SMILES): Cc1cc2nccnc2cc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C
InChIKey: UPVUNETUEQQLTD-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK (unknown origin) using EPPLSQEAFADLWKK peptide as substrate preincubated with compound for 30 mins followed by substrate addition and further incubated for 40 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 391.44, ALogP 2.48, HBA 9, HBD 1, PSA 99.75, QED 0.57
Compound (SMILES): O=C(NO)c1ccc(CC(=O)N(CCO)C(=O)Cc2ccccc2)cc1
InChIKey: YKTXZBJZADGNSE-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 incubated for 45 mins by microplate reader assay
Measurement: IC50 = 2208 nM (pChEMBL 5.659999847412109)
Descriptors: MW 356.38, ALogP 0.94, HBA 5, HBD 3, PSA 106.94, QED 0.51
Compound (SMILES): CCCCCC[Si](C)(C)c1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2
InChIKey: ZVUPNIJJKZOKIO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from recombinant human CB2 receptor expressed in CHO cells assessed as inhibition constant incubated for 120 mins by radioligand binding assay
Measurement: Ki = 2.21 nM (pChEMBL 8.65999984741211)
Descriptors: MW 382.62
Compound (SMILES): CCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5c(c4)CCNC5=O)n3)nc2)CC1
InChIKey: PZNJKWXGJKXLOU-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK4/cyclin-D3 (unknown origin) in presence of ATP by time resolved-FRET assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 475.53, ALogP 2.48, HBA 7, HBD 2, PSA 103.35, QED 0.58
Compound (SMILES): COc1cc(-c2[nH]c3ccc(C4CCNCC4)cc3c2C(C)C)ccn1
InChIKey: KAGSPINYGPNPCN-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at R848 stimulated human TRL8 overexpressed in HEK293 cells assessed as inhibition of NF kappa B/Ap-1 activation preincubated with compound for 30 mins followed by R848 stimulation measured after 22 hrs by SEAP reporter assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 349.48, ALogP 4.83, HBA 3, HBD 2, PSA 49.94, QED 0.71
Compound (SMILES): C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)NC5CC5)c4n3)cc(S(=O)(=O)C3CCC3)c2C1=O
InChIKey: JCVPRCJMVAWOBT-AWEZNQCLSA-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 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 534.64, ALogP 2.95, HBA 8, HBD 2, PSA 139.76, QED 0.47
Compound (SMILES): Cl.Oc1ccc2[nH]c3c(c2c1)CCNC3c1cc(Cl)ccc1O
InChIKey: JCSAFXVIHCZREE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 314.77, ALogP 3.47, HBA 3, HBD 4, PSA 68.28, QED 0.56
Compound (SMILES): Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C2CCS(=O)(=O)CC2)n1
InChIKey: QTUUSQLOSMOHLV-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 = 1171 nM (pChEMBL 5.929999828338623)
Descriptors: MW 432.33, ALogP 3.27, HBA 6, HBD 1, PSA 90.29, QED 0.78
Compound (SMILES): COc1cc2cc(C)c(N)nc2cc1OCCCN1CCCC1
InChIKey: OXMARWSLXCQYNC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of GLP (unknown origin)
Measurement: IC50 = 2715.8 nM (pChEMBL 5.570000171661377)
Descriptors: MW 315.42, ALogP 3, HBA 5, HBD 1, PSA 60.61, QED 0.83
Compound (SMILES): CCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: ZKSMPIMHIMQEPW-LLULLSGYSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 905.15, ALogP 6.56, HBA 6, HBD 4, PSA 157.02, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CCCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIKey: RKUGLBWIDGRJLB-XAUNCYBDSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of recombinant ERAP2 (unknown origin) expressed in baculovirus infected Hi-5 insect cells using R-AMC as substrate by flourescence assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 580.68, ALogP 2.41, HBA 7, HBD 6, PSA 183.84, QED 0.14
Compound (SMILES): CNC(=O)N(c1ccc(S(=O)(=O)Nc2ccon2)cn1)c1cc(Cl)c(-c2cc(OC)nc(C(F)(F)F)c2)cc1OC
InChIKey: UWMUYSVIHVLSLP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 30 mins followed by substrate addition
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 612.97, ALogP 5.1, HBA 9, HBD 2, PSA 148.78, QED 0.28
Compound (SMILES): C=CC(=O)Nc1cccc(Cn2c(=O)ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1
InChIKey: IWZBRDQHSFANGJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) incubated for 1 hr in the presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 2434 nM (pChEMBL 5.610000133514404)
Descriptors: MW 495.59, ALogP 3.46, HBA 8, HBD 2, PSA 95.39, QED 0.38
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCC(F)(F)c2cnc(-c3ccc(C(C(=O)NO)c4ccccc4F)cc3)nc2)C(C)(C)C)cc1
InChIKey: CUCLIKLMKDOFAE-PELIQRIMSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant HDAC5 (unknown origin) using Boc-Lys(TFA)-AMC as substrate by fluorescence based plate reader assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 962.06, ALogP 5.3, HBA 13, HBD 5, PSA 214.43, QED 0.04
Compound (SMILES): CCCSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: UXIAMCZUNQBRTJ-XFFZJAGNSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of GST-fused mouse recombinant CLK3 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.37, ALogP 2.73, HBA 5, HBD 0, PSA 51.13, QED 0.81
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2C[C@H](C)C(=O)N3)CC1)c1ccc(Cl)cc1
InChIKey: KJYUOIUFXMFLLE-OXJNMPFZSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of recombinant AKT2 (120 to 481 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 471.01, ALogP 2.69, HBA 6, HBD 2, PSA 90.46, QED 0.67
Compound (SMILES): N#Cc1ccc(-c2nccc3c2[nH]c2ccccc23)cc1
InChIKey: BBRDPUNQWUSDBT-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin) assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate incubated for 75 mins by UV absorbance based analysis
Measurement: IC50 = 11980 nM (pChEMBL 4.920000076293945)
Descriptors: MW 269.31, ALogP 4.25, HBA 2, HBD 1, PSA 52.47, QED 0.56
Compound (SMILES): O=C(/C=C/c1cccc(Br)c1)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIKey: RNZTWZVDZFHMSV-ZRUQSULASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 0.2454 nM (pChEMBL 9.609999656677246)
Descriptors: MW 448.32, ALogP 4.66, HBA 3, HBD 0, PSA 54.45, QED 0.3
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)n1c(=O)c3ccccc3c(=O)n1C2c1ccc(C#N)cc1
InChIKey: TYGFKZUEUOUAEE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 204.93 nM (pChEMBL 6.690000057220459)
Descriptors: MW 397.43, ALogP 3.24, HBA 6, HBD 0, PSA 84.86, QED 0.63
Compound (SMILES): CN1CCN(c2ccc(-c3ccc(CN4CCOCC4)cc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1
InChIKey: GQTXDUXACYMXPD-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-(4'-((17-(5,5-difluoro-7-(1H-pyrrol-2-yl)-5H-5l4,6l4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)-15-oxo-4,7,10-trioxa-14-azaheptadecyl)carbamoyl)-4-(4-methylpiperazin-1-yl)-[1,1'-biphenyl]-3-yl)-6-hydroxy-4-(trifluoromethyl)nicotinamide tracer from N-/C-terminal NanoLuc-fused full-length WDR5 (unknown origin) transfected in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 555.6, ALogP 3.9, HBA 6, HBD 2, PSA 80.91, QED 0.48
Compound (SMILES): C[C@H](NCc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: IJUFAKLCPMNIBZ-QESAQDPVSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Binding affinity to DENV2 NS2B/NS3 protease assessed as inhibition constant
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 619.77, ALogP -1.64, HBA 8, HBD 12, PSA 286.45, QED 0.04
Compound (SMILES): COc1ccc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3cnc4cccnc43)[C@H](C)C2)cc1
InChIKey: XIFXGXPXGJFERZ-OAHLLOKOSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of CXCR3 receptor internalization in human venous whole blood incubated for 30 mins by flow cytometer analysis
Measurement: IC50 = 1192 nM (pChEMBL 5.920000076293945)
Descriptors: MW 516.55, ALogP 4.32, HBA 8, HBD 0, PSA 76.38, QED 0.39
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4nccc(Sc5cnc(N6CCC7(CC6)Cc6ccccc6[C@H]7N)cn5)c4Cl)ncc3F)cc2n1C(C)C
InChIKey: MAUDHCQAMRNUAG-UUWRZZSWSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant N-terminal GST/His6-fusion tagged human CDK4/Cyclin D3 expressed in Sf9 insect cells using 5-FAM-IPTSPITTTYFFFKKK as substrate preincubated for 10 mins followed by substrate addition and incubated for 3 hrs in presence of ATP by caliper mobility shift analysis
Measurement: IC50 = 95.9 nM (pChEMBL 7.019999980926514)
Descriptors: MW 725.27, ALogP 8.24, HBA 11, HBD 2, PSA 123.56, QED 0.17
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1ccc2c(c1)C(N(C)C(=O)Cc1cccc(O)c1)CCC2
InChIKey: PRKVEMBABPOWOC-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at OX2R (unknown origin)
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 627.76, ALogP 5.65, HBA 6, HBD 2, PSA 116.25, QED 0.25
Compound (SMILES): O=C(NCCCCC(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O)OCc1ccccc1
InChIKey: SFWWAUHSADNLDY-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate by fluorimetric assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 531.03, ALogP 4.84, HBA 5, HBD 3, PSA 121.8, QED 0.29
Compound (SMILES): COc1ccccc1CN1C(=O)C2=C(CCN(Cc3ccc(C(=O)Nc4ccccc4N)cc3)C2)N2CCN=C12
InChIKey: JRYSTMMUZUGAAW-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using RHKKAc fluorogenic peptide as substrate preincubated for 10 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 536.64, ALogP 3.7, HBA 7, HBD 2, PSA 103.5, QED 0.45
Compound (SMILES): O=c1c2ccccc2[se]n1-c1ccccc1Br
InChIKey: MOHIRSXUNWJSRA-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using QS1 as substrate incubated for 2 mins by spectrofluorometry
Measurement: IC50 = 25.69 nM (pChEMBL 7.590000152587891)
Descriptors: MW 353.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)N)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(C)C
InChIKey: AOGQPGDYNKHCHT-COSSTIFPSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Binding affinity to GLP-1 receptor (unknown origin) assessed as equlibrium constant by surface plasmon resonance analysis
Measurement: Kd = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 4212.82
Compound (SMILES): CC(C)[C@H](NC(=O)CCN(C)CC/C=C1\c2ccccc2COc2ccccc21)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)NCCC(=O)N[C@@H](CCCn1cc(COc2ccc(/C=C/C3=[N+]4C(=Cc5ccc(-c6cccs6)n5[B-]4(F)F)C=C3)cc2)nn1)C(N)=O
InChIKey: BVICEFYKFRDYSK-IEFZNSLQSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to NLuc-tagged human H1R expressed in HEK293T cells using NanoGlo as substrate preincubated for 2 hrs followed by substrate addition measured after 5 min by NanoBRET saturation binding assay
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1278.26
Compound (SMILES): Cc1ccc(-c2c(CN3CCCCC3)nc3scc(C(=O)O)n23)cc1
InChIKey: PGZHYLDDJOVDMW-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of recombinant human HER2 incubated for 40 to 45 mins and measured after 15 mins by Kinase-Glo Max assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 355.46, ALogP 4.06, HBA 5, HBD 1, PSA 57.84, QED 0.77
Compound (SMILES): N=C(N)NCCCCN(CCCN)C[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: BKVNLNYAEXQZIR-MJFSBKNWSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of PRMT4 (unknown origin)
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 436.52, ALogP -2.06, HBA 11, HBD 7, PSA 210.47, QED 0.12
Compound (SMILES): CN1CCC(N(Cc2ccc(F)cn2)C(=O)NCc2ccc3c(c2)CCC(C)(C)O3)CC1
InChIKey: UITDBVOQAAFIIU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inverse agonist activity at 5-HT2A receptor (unknown origin) expressed in mouse NIH3T3 cells using o-nitrophenyl-D-galacto pyranoside incubated for 120 hrs
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 440.56, ALogP 4.13, HBA 4, HBD 1, PSA 57.7, QED 0.76
Compound (SMILES): O=C1NC(c2cccc(Nc3ccc(F)c(F)c3)n2)(c2cccc(Oc3ccccc3)n2)CC(O)=C1Sc1ccccc1Cl
InChIKey: VFTRNEGLUGPGEU-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin)
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 629.09, ALogP 8.27, HBA 7, HBD 3, PSA 96.37, QED 0.16
Compound (SMILES): COc1cc(Nc2ncc(CCc3c(F)c(OC)cc(OC)c3F)cn2)ccc1N1CCN(C2CCN(C)CC2)CC1
InChIKey: JPXVQPFDXRYITI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of wild type N-terminal GST tagged FGFR3 (436 to 806 residues) (unknown origin) expressed in sf21 insect cells preincubated for 30 mins followed by substrate addition and measured after 30 mins in presence of ATP by off-chip mobility shift assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 582.7, ALogP 4.53, HBA 9, HBD 1, PSA 75.22, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)NC(COCc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: DNZRZQNWMQKAPV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at yeast Gal4-fused human PPARgamma transfected in human HepG2 cells assessed as transactivation by measuring beta-galactosidase activity incubated for 20 hrs by luminometry
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 371.43, ALogP 3.85, HBA 4, HBD 2, PSA 84.86, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc(C(F)F)c3cc(Cl)ccc32)cc1N1CCNCC1
InChIKey: OXGVSDGHNOTTRV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Biological Assay: The binding affinity of the compound of this invention to human 5-HT6 receptor expressed in CHO cell was evaluated by radioligand binding assay as follows.32 μg membrane proteins of CHO cell expressing human 5-HT6 receptor, 2 nM of radioactive marker [3H]LSD, the compound of the present invention having different test concentrations and a buffer solution were mixed uniformly, and the resulting mixture was incubated at 37° C. for 120 mins, in which the buffer solution was comprised of 50 mM Tris-HCl (pH 7.4), 10 mM MgCl2, 0.5 mM EDTA, 10 μM pargyline and 20 mg/L protease inhibitor.100 μM of 5-HT was added to the mixture to eliminate nonspecific binding sites. After incubation, the resulting mixture was filtered with glassfabricfilter in vacuo, and the glassfabricfilter should be preimpregnated with 0.3% PEI before filtering and washed with 50 mM of Tris-HCl several times after filtering. After the filter was dried, the radioactivity of the scintillation mixture was determined by liquid scintillation counting with a scintillometer. The reference standard was 5-HT, and IC50 values were calculated from plots of competitive inhibition curves formed based on several inhibition ratios and the corresponding compound concentrations.
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 455.91, ALogP 3.89, HBA 6, HBD 1, PSA 63.57, QED 0.63