lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCn1cc(C(=O)N(C)C2CCN([C@@H](C)c3ccccc3)CC2)c2cc(C)[nH]c2c1=O
InChIKey: WFCPQMAYBTUYAR-IBGZPJMESA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of recombinant human N-terminal His6-FLAG-tagged BRD9 (unknown origin) expressed in Rosetta2 (DE3) pLysS cells after 60 mins by TR-FRET assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 432.57, ALogP 4.12, HBA 4, HBD 1, PSA 61.34, QED 0.6
Compound (SMILES): O=C(NCC(=O)N1CCCC1)Nc1cc2ccncc2cc1F
InChIKey: JDUZHDYFRLEGJA-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using C-terminally biotinylated histone H4 as substrate in presence of [3H]S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 316.34, ALogP 2.12, HBA 3, HBD 2, PSA 74.33, QED 0.91
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCC(CCN2CCN(c3cccc(F)c3)CC2)CC1
InChIKey: CHBRLPNCHAUHGS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cell membranes after 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 8279 nM (pChEMBL 5.079999923706055)
Descriptors: MW 482.63, ALogP 3.99, HBA 5, HBD 0, PSA 56.75, QED 0.53
Compound (SMILES): CCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1ccc2ccnn2c1
InChIKey: DRNRCLNUHIQXOJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant human His-tagged c-kit cytoplasmic domain (544 to 976 residues) expressed in baculovirus expression system using Ser/Thr 6 as substrate measured after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 545.61, ALogP 5.32, HBA 5, HBD 1, PSA 52.88, QED 0.35
Compound (SMILES): CC[C@H](C)[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: OHYKBKMBQBRLSI-GUYCJALGSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human KDAC8 after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 292.38, ALogP 3.89, HBA 2, HBD 1, PSA 41.46, QED 0.92
Compound (SMILES): COc1ccc(C2C[Se]c3ccc(Cl)cc3N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: RMODCRJTRNQQRD-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human membrane bound carbonic anhydrase 4 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 492.89
Compound (SMILES): Nc1nccn2c([C@@H]3CCCN(C4CCOCC4)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c12
InChIKey: LSJWYMSFUWBGPN-GOSISDBHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC assessed as reduction in anti-IgM-induced MIP1beta
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 583.59, ALogP 5.14, HBA 8, HBD 2, PSA 110.67, QED 0.31
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N(C)[C@H]3CCCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: VFDXUOWDAVISKY-UPVQGACJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0F8
Assay: Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulation for 4 hrs by ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 483.59, ALogP 3.81, HBA 6, HBD 2, PSA 108.83, QED 0.39
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)N2CCCCC2)C1
InChIKey: RPPZFLDVCMAGFX-BETUJISGSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in CD34+ human whole blood assessed as reduction in EOP induced STAT5 phosphorylation preincubated for 45 mins followed by EOP addition measured after 15 mins by flow cytometric analysis
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 364.48, ALogP 1.25, HBA 5, HBD 2, PSA 94.22, QED 0.83
Compound (SMILES): Cn1c(=O)n(C)c2cc(N3C(=O)c4cccc5cccc(c45)C3=O)ccc21
InChIKey: PKAHAABFUSYZKX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,8,12,16 tetra-acetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 357.37, ALogP 2.83, HBA 5, HBD 0, PSA 64.31, QED 0.49
Compound (SMILES): Nc1n[nH]c(N2CCC(N(CCc3ccc(Cl)cc3)Cc3ccccc3Cl)CC2)n1
InChIKey: XZXJAFDALHMBFW-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Mus musculus
UniProt: Q91XA9
Assay: Inhibition of mouse recombinant full length C-terminal His-tagged acidic mammalian chitinase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N'-diacetylchitobioside hydrate as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 445.4, ALogP 4.41, HBA 5, HBD 2, PSA 74.07, QED 0.56
Compound (SMILES): COc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2ccc(C(=O)NNC3CCCC3)cc2)cc1
InChIKey: JSLXXJSLFBEJKV-LJAQVGFWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human C-terminal FLAG/His-tagged HDAC1 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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 553.66, ALogP 4.01, HBA 5, HBD 5, PSA 124.35, QED 0.18
Compound (SMILES): Cc1cc(Oc2cncc(F)c2)cc(C(=O)Nc2cccc(F)n2)n1
InChIKey: FEZWMODTJDYEGI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 342.31, ALogP 3.5, HBA 5, HBD 1, PSA 77, QED 0.73
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1cc(F)c(O)c([N+](=O)[O-])c1)C(=O)O
InChIKey: XLCBJZCNPXZIGH-RGENBBCFSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Agonist activity at mGlu7 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 51200 nM (pChEMBL 4.289999961853027)
Descriptors: MW 352.21, ALogP 0.5, HBA 7, HBD 5, PSA 184.22, QED 0.26
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CCN(C=O)C[C@]3(O)C(=O)NO)cc2)c2ccccc2n1.O=C(O)C(F)(F)F
InChIKey: PGGXYVFZACPWGT-NOURSWRJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0F8
Assay: Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulation for 4 hrs by ELISA
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 514.56, ALogP 0.87, HBA 8, HBD 4, PSA 158.16, QED 0.2
Compound (SMILES): O=C(Nc1cccc(F)n1)c1cc(Oc2cncc(F)c2)cn2ccnc12
InChIKey: HKICNYCLWXIZTH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate pretreated for 15 mins followed by NADPH addition measured after 8 mins by LC-MS/MS analysis
Measurement: IC50 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 367.32, ALogP 3.45, HBA 6, HBD 1, PSA 81.41, QED 0.56
Compound (SMILES): C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: JYXFUDLFIKACLQ-ZZIILLBDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as increase in cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 934.11, ALogP -0.08, HBA 9, HBD 9, PSA 277.12, QED 0.07
Compound (SMILES): Cc1nn(-c2ncnc3nc[nH]c23)c2c1C(c1ccc(F)cc1Cl)CC(=O)N2
InChIKey: CYQNVXRIWKKWQG-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Mus musculus
UniProt: Q5U431
Assay: Agonist activity at mouse GPR39 expressed in HEK293 cells co-expressing Galphaq assessed as myo-[2-3H]inositol phosphate accumulation in presence of 10 uM Zn2+ measured after 75 mins by scintillation proximity assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 397.8, ALogP 3.11, HBA 6, HBD 2, PSA 101.38, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)CC[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: ULXGLXJTBZYSRE-GOSISDBHSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human KDAC8 after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 364.45, ALogP 3.97, HBA 4, HBD 1, PSA 67.76, QED 0.83
Compound (SMILES): Cc1nc(N(C)c2ccccc2)sc1-c1ccnc(Nc2ccc(N3CCN(C)CC3)cn2)n1
InChIKey: HCDMSNJPLKSFOG-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK6/cyclin D3 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 472.62, ALogP 4.57, HBA 9, HBD 1, PSA 73.31, QED 0.44
Compound (SMILES): C=CC(=O)N[C@H]1COC[C@H]1Nc1ncc(OCc2c(F)c(OC)cc(OC)c2F)cn1
InChIKey: FPLYXYDSEPGNHS-UONOGXRCSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins in presence of NADPH by LC-MS/MS method
Measurement: IC50 = 29100 nM (pChEMBL 4.539999961853027)
Descriptors: MW 436.42, ALogP 1.83, HBA 8, HBD 2, PSA 103.83, QED 0.57
Compound (SMILES): CCN(CCN1C(=O)c2ccccc2C1=O)Cc1ccccc1
InChIKey: GQPABTQFSACTGH-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum BChE using butyrylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 308.38, ALogP 2.8, HBA 3, HBD 0, PSA 40.62, QED 0.77
Compound (SMILES): N#C[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(C3CC3)cc2)n1
InChIKey: YKTYTOSJOTWOCE-PBHICJAKSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of N-terminal GST-tagged recombinant human TYK2 catalytic domain expressed in baculovirus expression system using LCB-EQEDEPEGDYFEWLW-NH2 as substrate preincubated for 30 mins followed by ATP addition measured after 120 mins by HTRF assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 351.41, ALogP 2.7, HBA 6, HBD 2, PSA 105.96, QED 0.86
Compound (SMILES): O=C(/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: GCJWPRRNLSHTRY-VURDRKPISA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]2MeSADP from human P2Y12 expressed in U2OS cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 492.44, ALogP 3.88, HBA 9, HBD 6, PSA 177.89, QED 0.13
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c4ccccc34)c2cc1OC
InChIKey: CKEJPGSKHUMMNJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using biotin as substrate incubated for 2 hrs by HTRF assay
Measurement: IC50 = 83900 nM (pChEMBL 4.079999923706055)
Descriptors: MW 534.49, ALogP 7.26, HBA 6, HBD 2, PSA 94.6, QED 0.24
Compound (SMILES): O=S(=O)(NCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1ccc(F)cc1
InChIKey: BSCIANYCCSTXPP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-imipramine from human serotonin transporter expressed in HEK-293 cell membranes after 30 mins by scintillation counting
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 447.96, ALogP 4.42, HBA 3, HBD 2, PSA 65.2, QED 0.53
Compound (SMILES): CC(C)Oc1cc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)O)cc3OC(C)C)nc2OC(C)C)ccc1N
InChIKey: CLABHIBFONXFKY-UHFFFAOYSA-N
Target: MCL1-BAK1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16611
Assay: Binding affinity to Bak/Mcl-1 (unknown origin) protein protein interaction by fluorescence polarization assay
Measurement: Ki = 1790 nM (pChEMBL 5.75)
Descriptors: MW 550.61, ALogP 5.23, HBA 8, HBD 4, PSA 162.1, QED 0.23
Compound (SMILES): CN(C/C=C/C=C/c1ccc(-c2ccccc2)cc1)Cc1ccc2c(c1)OCCC2.Cl
InChIKey: DPEOQNFPYNQYGD-LLHRVUEDSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Mu50 / ATCC 700699)
UniProt: Q99R76
Assay: Inhibition of CrtN in Staphylococcus aureus Mu50 assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 395.55, ALogP 6.38, HBA 2, HBD 0, PSA 12.47, QED 0.43
Compound (SMILES): CN(C)Cc1ccc2ccc(Cl)c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c2c1
InChIKey: GDZULWKNFKCRJP-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKCepsilon (unknown origin) after 60 mins in presence of [gamma33P]ATP by scintillation proximity assay
Measurement: IC50 = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 443.93, ALogP 4.61, HBA 4, HBD 1, PSA 54.34, QED 0.47
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2cccc([N+](=O)[O-])c2)c1
InChIKey: JSKYMIIYLFUZTE-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 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 367.79, ALogP 5.56, HBA 3, HBD 2, PSA 84.27, QED 0.47
Compound (SMILES): O=C(/C=C/c1ccc(CN2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)cc1)NO
InChIKey: CEABYCITKOLZEE-ZRDIBKRKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using acetylated peptide substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence analysis
Measurement: IC50 = 10.18 nM (pChEMBL 7.989999771118164)
Descriptors: MW 541.58, ALogP 3.13, HBA 6, HBD 3, PSA 118.63, QED 0.19
Compound (SMILES): CCOc1nn(C)cc1Nc1ncc(F)c(-c2c[nH]c3c(NC(=O)[C@H](C)N4CCN(C)C[C@@H]4C)cccc23)n1
InChIKey: KUIUFOLGSATLQM-IRXDYDNUSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST fused human recombinant JAK1 (866 to 1154 amino acids) expressed in insect cells using ATP and peptide substrate (FITC-C6-KKHTDDGYMPMSPGVA-NH2
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 535.63, ALogP 3.6, HBA 9, HBD 3, PSA 116.23, QED 0.31
Compound (SMILES): Cn1nc(-c2cnc(N)c(-n3nnc4ccccc43)n2)nc1C1(N2CCOCC2)CC1
InChIKey: WAENQWJAFDFLRC-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human His6-tagged PI3K p110beta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 418.47, ALogP 0.91, HBA 11, HBD 1, PSA 125.69, QED 0.51
Compound (SMILES): CC[C@H](Nc1nc(N)nc(C(F)F)c1C#N)c1nc2c(Cl)cc(F)cc2c(=O)n1-c1cc[nH]n1
InChIKey: HNXGYPNVQSZZHT-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human full length PI3Kgamma using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 7836 nM (pChEMBL 5.110000133514404)
Descriptors: MW 489.85, ALogP 3.65, HBA 9, HBD 3, PSA 151.19, QED 0.37
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2cc(C)c(=O)n(C)c2cc1N1CCCC1
InChIKey: COGXRBWRVXDPDM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of human BRD9 expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 391.47, ALogP 3.71, HBA 5, HBD 1, PSA 63.57, QED 0.74
Compound (SMILES): Cc1cc(C)c2c(c1)/C(=N/CCc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: BDMKXSRCHXJZER-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 90.9 nM (pChEMBL 7.039999961853027)
Descriptors: MW 357.44, ALogP 1.93, HBA 4, HBD 2, PSA 101.62, QED 0.87
Compound (SMILES): CC(C)N1CCN(CC#Cc2ccc(CN(CC(C)(C)C)c3ccnc(C#N)n3)cc2)CC1
InChIKey: QLDSKZZPAMCGOO-UHFFFAOYSA-N
Target: G-prodeshotein coupled receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P46093
Assay: Antagonist activity at human GPR4 expressed in African green monkey COS7 cells assessed as inhibition of pH 6.5-induced cAMP accumulation after 30 mins by HTRF method
Measurement: IC50 < 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 444.63, ALogP 3.78, HBA 6, HBD 0, PSA 59.29, QED 0.63
Compound (SMILES): COc1ccc(-c2c(C)noc2NC(C)=O)cc1S(N)(=O)=O
InChIKey: KCBDKKDZHHOWIY-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase-7 assessed as reduction in enzyme-catalyzed hydration activity using CO2 as substrate preincubated for 15 mins followed substrate addition measured after 10 to 100 sec by phenol red dye based stopped flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 325.35, ALogP 1.26, HBA 6, HBD 2, PSA 124.52, QED 0.87
Compound (SMILES): COc1nnc2ccc(N3CCC(c4ccc(OCCN5CCN(C)C(=O)[C@H]5C)cc4)CC3)nn12
InChIKey: RSMYFSPOTCDHHJ-GOSISDBHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 bromodomain 1 (44 to 460 residues) N140A mutant (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 479.59, ALogP 2.06, HBA 9, HBD 0, PSA 88.33, QED 0.51
Compound (SMILES): O=C1CCc2ccc(OCCCN3CCN(c4ccccn4)CC3)cc2N1
InChIKey: CMDVDFOFZHNSAT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 366.46, ALogP 2.56, HBA 5, HBD 1, PSA 57.7, QED 0.8
Compound (SMILES): CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCOCC4)cc(C(F)(F)F)c3)ccc21
InChIKey: KPHQVVGDSUOKRN-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant human His-tagged c-kit cytoplasmic domain (544 to 976 residues) expressed in baculovirus expression system using Ser/Thr 6 as substrate measured after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.55, ALogP 4.7, HBA 6, HBD 1, PSA 70.59, QED 0.54
Compound (SMILES): CCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@@H](NC(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)C[C@H]1C(=O)O
InChIKey: HTEXKUKUMOZCFK-IDSXKDCHSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of Wistar rat plasma ACE
Measurement: IC50 = 893 nM (pChEMBL 6.050000190734863)
Descriptors: MW 606.64, ALogP 2.38, HBA 6, HBD 5, PSA 162.06, QED 0.19
Compound (SMILES): COCCNC(=O)c1cccc(Oc2cc(CN)ccn2)c1.Cl
InChIKey: SGFRMAJUABLCJY-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of recombinant human LOXL2 expressed in human whole blood assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 301.35, ALogP 1.71, HBA 5, HBD 2, PSA 86.47, QED 0.76
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: LMFGSQQNPNWSKV-RBBKRZOGSA-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 pro-TNFalpha peptide Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by FRET assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 455.54, ALogP 3.07, HBA 6, HBD 3, PSA 117.62, QED 0.37
Compound (SMILES): CCc1cc(O)ccc1-c1ccc2c(C(=O)NC)n[nH]c2c1
InChIKey: JEFYVQHLUYYMLG-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of Tyk2 (unknown origin) using peptide substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by microfluidic assay
Measurement: IC50 = 796.2 nM (pChEMBL 6.099999904632568)
Descriptors: MW 295.34, ALogP 2.86, HBA 3, HBD 3, PSA 78.01, QED 0.69
Compound (SMILES): S=C(Nc1cccc(Cl)c1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: RVUPEWVGGKZLBK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant GST-tagged EGFR (668 to 1210 residues) cytoplasmic domain expressed in baculovirus expression system
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 484.81, ALogP 6.6, HBA 4, HBD 3, PSA 61.87, QED 0.28
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ccccn5)CC4)ccc3C)cc12
InChIKey: KCWQOCLBLVNNLJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of microsomal CYP2C8 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 519.58, ALogP 6.39, HBA 4, HBD 2, PSA 84.23, QED 0.27
Compound (SMILES): CC(=O)N1CCN(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2C(F)(F)F)C(=O)C1(C)C
InChIKey: FRGRAJGEPOUXNR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: ADP-Glo Format PI3K Assay: The ADP-Glo format PI3K assays were performed in Proxiplate 384-well plates (Perkin Elmer #6008280). The final assay volume was 2 μl prepared from 1 μl additions of enzyme/PIP2:PS lipid (Invitrogen #PV5100) mixture and 1 μl ATP (provided in kit, Promega #V9101) and test compounds in assay buffer (50 mM HEPES pH 7.5, 3 mM MgCl2, 100 mM NaCl, 0.5 mM EGTA, 2 mM DTT, 0.03% CHAPS). The reaction was initiated by the combination of enzyme/lipid, ATP, and test compounds. The reaction mixture was incubated at room temperature for 30 minutes (PI3K Alpha, Beta, Gamma) or 3 hours for PI3K Delta. ADP-Glo (2 μl), followed by Kinase Detection reagent (4 μl), were added to reactions following the initial incubation and allowed to incubate 40 minutes at room temperature. The reaction mixture was analyzed on the TOPCOUNT (Perkin Elmer). Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of enzyme in the assays are PI3K Alpha [0.5 nM], PI3K Beta [2 nM], PI3K Gamma [20 nM], PI3K Delta [0.5 nM]. ATP final concentrations are as follows: for Alpha [10 μM], for Beta [12.5 μM], for Gamma [6.5 μM], for Delta [100 μM]. Lipid final concentration was the same for all enzymes, [25 μM]. Dose response curves were generated to determine the concentration required to inhibit 50% of activity. Compounds were dissolved at 0.12 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations. The IC50 values were derived by non-linear regression analysis.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 480.88, ALogP 3.62, HBA 6, HBD 1, PSA 96.83, QED 0.6
Compound (SMILES): CC(C)C[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)O)C1=O
InChIKey: SNDDSFQHMKVOBS-FQEVSTJZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human KDAC6 using FITC-labeled histone H4 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.5, ALogP 4.54, HBA 3, HBD 1, PSA 69.97, QED 0.67
Compound (SMILES): O=C(NCC(O)CO)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(NC(=O)c4cccs4)c3)cc1CC2
InChIKey: OHJJBEBQZVAYHW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK (unknown origin) by ELISA
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 559.62, ALogP 4.3, HBA 7, HBD 5, PSA 127.76, QED 0.22
Compound (SMILES): NCc1ccc(CN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)cc1
InChIKey: MCTNGARCDMPDNT-FTJBHMTQSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Agonist activity at CXCR4 in human CCRF-CEM cells assessed as induction of Ca2+ flux measured for 90 secs by calcium dye-based fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 412.58, ALogP 4.13, HBA 4, HBD 2, PSA 54.18, QED 0.64
Compound (SMILES): N[C@H]1CC[C@@H](CNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1
InChIKey: UDLDRWWTJMCAEM-PHIMTYICSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in peak inward current at -70 mV holding potential measured after 600 secs by manual patch clamp electrophysiology assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 418.95, ALogP 3.67, HBA 6, HBD 3, PSA 97.11, QED 0.66
Compound (SMILES): O=C(O)C(=O)O.Oc1cccc([C@@]23CCC[C@@H]([C@@H]2O)N(C/C=C/c2ccccc2)CC3)c1
InChIKey: LNKXVLMUVQQXRH-JTZCOHMISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in rat C6 cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by liquid scintillation counting method
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 349.47, ALogP 3.96, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): c1c2c(cc3c1OCO3)[C@@H]1CCCN1CC2
InChIKey: JIMJBWVPDMZLDI-NSHDSACASA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Antagonist activity at mouse alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced current response measured up to 90 secs by FMP assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 217.27, ALogP 2.11, HBA 3, HBD 0, PSA 21.7, QED 0.66
Compound (SMILES): Cc1cccc(C(=O)NC(=[Se])NCCc2ccc(S(N)(=O)=O)cc2)c1
InChIKey: RIEFJMCVHIRSGX-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase-7 assessed as reduction in CO2 hydration preincubated for 15 mins followed by CO2 addition measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 138.4 nM (pChEMBL 6.860000133514404)
Descriptors: MW 424.38
Compound (SMILES): CN(C)c1ccc(CNCc2ccc3ccc(N)nc3c2)cc1
InChIKey: JEOSSXMVBYPUED-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS expressed in Escherichia coli using L-arginine as substrate after 30 secs by hemoglobin capture assay
Measurement: Ki = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 306.41, ALogP 3.17, HBA 4, HBD 2, PSA 54.18, QED 0.76
Compound (SMILES): O=c1ccc2ccc(OCCN3CCC(Cc4ccccc4)CC3)cc2o1
InChIKey: XCOBFKVCBHODFF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 363.46, ALogP 4.13, HBA 4, HBD 0, PSA 42.68, QED 0.62
Compound (SMILES): CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: WFTHOJCUJHBJLJ-ABVUEGDBSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesain in presence of curcumin using Cbz-Phe-Arg-AMC as substrate incubated for 30 mins by fluorometric assay
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 484.6, ALogP 4.79, HBA 4, HBD 2, PSA 84.5, QED 0.36
Compound (SMILES): CCCN(CCCCOc1ccn2nccc2c1)[C@H]1CCc2c(O)cccc2C1
InChIKey: IWAHIMCMPBOXKG-FQEVSTJZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine D3 receptor expressed in CHO cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 393.53, ALogP 4.47, HBA 5, HBD 1, PSA 50, QED 0.55
Compound (SMILES): Cc1cc(C)n(C[C@H]2O[C@@H](n3cnc4c(Nc5ccc(Cl)cc5F)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: BHLZQOKQEWHIPN-WVSUBDOOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from recombinant human adenosine A3 receptor expressed in CHO cell membranes after 3 hrs
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 508.34, ALogP 3.15, HBA 10, HBD 3, PSA 123.14, QED 0.35
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN(C)CCCN4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12
InChIKey: COPYQHSGLDXCIJ-ZRBLBEILSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human His6-tagged PI3Kgamma (144 to 1102 residues) using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 >= 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 600.79, ALogP 4.68, HBA 11, HBD 2, PSA 124.81, QED 0.27
Compound (SMILES): CCN(CCN(C)C)C(=O)CNCc1cc(C(N)=O)ccn1
InChIKey: PNFMVADNCOGWME-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin) in presence of 4 uM 2-OG
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 307.4, ALogP -0.32, HBA 5, HBD 2, PSA 91.56, QED 0.65
Compound (SMILES): CC(C)=CCc1cc(C2CC(=O)c3ccc(O)c(CC=C(C)C)c3O2)ccc1O
InChIKey: CUFAXDWQDQQKFF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 expressed in yeast microsomal membranes by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 392.5, ALogP 5.82, HBA 4, HBD 2, PSA 66.76, QED 0.63
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1c[nH]c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(N)=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: FAAZTHVEPPRZQA-AIDMMIJQSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Antagonist activity at EphA2-Fc in human PC3 cells assessed as reduction in ephrin-A1-Fc stimulated EphA2 phosphorylation preincubated for 20 mins followed by ephrin-A1 stimulation and measured after 20 mins by ELISA
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 619.85, ALogP 7.21, HBA 4, HBD 4, PSA 134.51, QED 0.22
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2cccc(C(=O)O)c2)cc1
InChIKey: YBQPTPBTTDQLMD-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of APMA-activated recombinant human MMP9 expressed in CHO cells using Mca-PLGL-(DapDnp)-AR-NH2 as substrate by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 394.41, ALogP 1.09, HBA 6, HBD 3, PSA 133.24, QED 0.45
Compound (SMILES): COc1ccc(C2CN(c3nc(-c4ccncc4)cc(=O)n3C)CCN2)cc1.Cl
InChIKey: QFUDEYSYQTZIBR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 53000 nM (pChEMBL 4.276000022888184)
Descriptors: MW 377.45, ALogP 2, HBA 7, HBD 1, PSA 72.28, QED 0.75
Compound (SMILES): COc1ccc(/C=C/C(=O)NO)c(-c2ccc(-c3ccccc3)cc2)c1
InChIKey: ASHPRZYGCOMVHO-WYMLVPIESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 345.4, ALogP 4.55, HBA 3, HBD 2, PSA 58.56, QED 0.41
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cccc(Cl)c3)CC2)nc2ccsc12
InChIKey: HEJNMEKMCPQANR-GQCTYLIASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase Y188L mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 530.1, ALogP 7.37, HBA 7, HBD 1, PSA 74.07, QED 0.25
Compound (SMILES): Nc1cc(F)ccc1NC(=O)/C=C/c1cnn(C/C=C/c2ccccc2)c1
InChIKey: BLVQHYHDYFTPDV-VCABWLAWSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC3/NcoR2 using Boc-Lys-(Ac)-AMC as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 362.41, ALogP 3.97, HBA 4, HBD 2, PSA 72.94, QED 0.51
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5cccc(I)c5)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: UOCLQDXADVVNRE-QCUYGVNKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at recombinant human adenosine A1 receptor expressed in CHO cell membranes assessed as inhibition of forskolin-stimulated adenylyl cyclase activity after 10 mins in presence of [alpha-32P]ATP
Measurement: EC50 = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 549.33, ALogP 1.04, HBA 12, HBD 3, PSA 148.92, QED 0.3
Compound (SMILES): O=C1c2cc(-c3ccnc(NC4CCOCC4)n3)[nH]c2CCN1[C@H](CO)c1ccccc1
InChIKey: HRSNHMRHSYFCLY-JOCHJYFZSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) in the presence of 1 mM ATP
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 433.51, ALogP 2.79, HBA 6, HBD 3, PSA 103.37, QED 0.55
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIKey: UUHBORGJBOZMRT-FLLNZLDLSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 844.76, ALogP 2.41, HBA 6, HBD 7, PSA 212.6, QED 0.04
Compound (SMILES): COc1ccc(-c2cc(-c3cccs3)nc3nc4n(-c5ccc(S(N)(=O)=O)cc5)nc(C(C)=O)n4c(=O)c23)cc1
InChIKey: WYEKATGEEIIFLU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human tumor-associated carbonic anhydrase 9 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 572.63, ALogP 3.68, HBA 11, HBD 1, PSA 151.54, QED 0.3
Compound (SMILES): O=C(CCNCc1ccccc1)NO
InChIKey: PFEWRCHYOZKKDK-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) expressed in Escherichia coli using fluor de Lys(R) as substrate pretreated for 5 mins followed by substrate addition measured after 35 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 194.23, ALogP 0.67, HBA 3, HBD 3, PSA 61.36, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2cccc(/C=N/c3ccc(S(N)(=O)=O)cc3)c2)cc1
InChIKey: KQSHTMCDCFNUJS-RNIAWFEPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 93.1 nM (pChEMBL 7.03000020980835)
Descriptors: MW 442.52, ALogP 2.48, HBA 6, HBD 2, PSA 145.04, QED 0.56
Compound (SMILES): CCOC(=O)c1ccc(CN2CCC(Nc3nc(Oc4c(C)cc(/C=C/C#N)cc4C)c4sccc4n3)CC2)cc1
InChIKey: LFZXUYIYSMYDAR-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase Y188L mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 567.72, ALogP 6.89, HBA 9, HBD 1, PSA 100.37, QED 0.17
Compound (SMILES): CC(=O)Nc1ccc(-c2cnc3[nH]cc(-c4ccc(O)cc4)c3c2)cc1
InChIKey: PVFNDFZQGWYILU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using woodtide as substrate after 10 mins in presence of [gamma-33P]ATP by microbeta scintillation counting
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 343.39, ALogP 4.56, HBA 3, HBD 3, PSA 78.01, QED 0.51
Compound (SMILES): O=C(/C=C/c1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1)NCCCO
InChIKey: SKSODJFNGKPVOB-BFPMNZARSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Downregulation of human ERalpha in human MCF-7 cells after 24 hrs by in-cell Western immunoassay method
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 443.59, ALogP 5.16, HBA 3, HBD 3, PSA 69.56, QED 0.41
Compound (SMILES): O=c1n(Cc2ccc(Cl)cc2F)c2sc3c(c2c2ncnn12)CCN(CC1CCOCC1)C3
InChIKey: QXDARSBTZZQMEA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A1 (unknown origin) assessed as decrease in FAM-cAMP hydrolysis after 1 hr by IMAP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.99, ALogP 3.73, HBA 8, HBD 0, PSA 64.66, QED 0.44
Compound (SMILES): Cc1ccc(Cc2cc3c(=O)n([C@H]4CCCC[C@@H]4O)cnc3c3ccccc23)cn1
InChIKey: JUVQLZBJFOGEEO-GOTSBHOMSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine M1 receptor expressed in CHO-NFAT cells assessed as potentiation of acetylcholine-induced calcium mobilization after 4 hrs by CCF4-AM dye-based assay
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 399.49, ALogP 4.32, HBA 5, HBD 1, PSA 68.01, QED 0.52
Compound (SMILES): COc1cc(-c2cccc(F)c2)c(Cl)cc1-c1nccc2cc(S(=O)(=O)Nc3ncccn3)ccc12
InChIKey: DUWRTDJSNRFMAI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells incubated for 3 to 5 mins at -125 mV holding potential by electrophysiology assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 520.97, ALogP 5.96, HBA 6, HBD 1, PSA 94.07, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1
InChIKey: ISJWIYIDVJBCDZ-OKILXGFUSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 10 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 334.4, ALogP 0.83, HBA 4, HBD 1, PSA 97.54, QED 0.65
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C(=O)O
InChIKey: INJDHNMOEVKOSN-YMNIQAILSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Agonist activity at mGlu7 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.22, ALogP 1.68, HBA 6, HBD 4, PSA 163.99, QED 0.31
Compound (SMILES): C[C@H](NC(=O)c1cc(Cl)ccc1Oc1cccc(F)c1)c1ccc(C(=O)O)cc1
InChIKey: HXOWIUWRSXNBNJ-ZDUSSCGKSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at human EP2 receptor
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 413.83, ALogP 5.46, HBA 3, HBD 2, PSA 75.63, QED 0.56
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OCCCF)cc1
InChIKey: YKUDJZCTUGETGU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at recombinant human CB1 receptor expressed in HEK293 cell membranes assessed as inhibition of CP55940-induced [35S]GTPgammaS binding preincubated for 1 hr followed by CP55940 addition and subsequent incubation with [35S]GTPgammaS measured after 30 mins by scintillation spectrometry
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 505.42, ALogP 6.02, HBA 5, HBD 1, PSA 59.39, QED 0.38
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSCCS)OC1=O
InChIKey: WEFWTSUXXXOIID-RQRZMCCBSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length N-terminal GST-tagged human HDAC6 expressed in baculovirus infected Sf9 insect cells using HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 556.8, ALogP 3.08, HBA 10, HBD 3, PSA 109.75, QED 0.2
Compound (SMILES): O=C1CCc2cc3cc(c2N1CC1CC1)OC/C=C/CO[C@H]1C[C@@H](CO)N(C1)c1cc(n2ncc(Cl)c2n1)N3
InChIKey: CVYOHWBMGSIMET-AJLPNKGSSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of GAL4 DNA binding domain fused BCL6 BTB domain (unknown origin) expressed in HEK 293T/17 cells after 24 hrs by Bright-Glo luciferase cell reporter assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 551.05, ALogP 3.72, HBA 9, HBD 2, PSA 104.46, QED 0.48
Compound (SMILES): CNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)O)C[C@H]12
InChIKey: GJXJKSOMEPGOLX-AJCWYYQCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Enhancing of [3H]WIN35,428 binding to recombinant human DAT expressed in HEK293 cell membranes pre-incubated for 10 mins before radioligand addition and measured 90 mins after radioligand addition by micro beta scintillation counting analysis relative to control
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 445.89, ALogP 1.35, HBA 9, HBD 4, PSA 133.39, QED 0.44
Compound (SMILES): CNCc1cc(OCc2ccc3c(C)cc(N)nc3c2)cc(C#N)c1F.Cl.Cl
InChIKey: NPBJYBQOEVKYGV-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of recombinant human full-length eNOS expressed in Escherichia coli BL21(DE3) assessed as reduction in nitric oxide production using L-arginine as substrate measured for 5 mins in presence of calmodulin/10 uM H4B by hemoglobin capture assay
Measurement: Ki = 6080 nM (pChEMBL 5.21999979019165)
Descriptors: MW 350.4, ALogP 3.43, HBA 5, HBD 2, PSA 83.96, QED 0.74
Compound (SMILES): CC(C)(C)OC(=O)C[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: BPIRVFVIWLUPCM-QGZVFWFLSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human KDAC8 after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.42, ALogP 3.58, HBA 4, HBD 1, PSA 67.76, QED 0.86
Compound (SMILES): Cc1ccc2ccc(CN)cc2c1C1=C(c2cn(C)c3ccccc23)C(=O)NC1=O
InChIKey: LUTDJAQBHWESAA-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKCepsilon (unknown origin) after 60 mins in presence of [gamma33P]ATP by scintillation proximity assay
Measurement: IC50 > 316 nM (pChEMBL 6.5)
Descriptors: MW 395.46, ALogP 3.67, HBA 4, HBD 2, PSA 77.12, QED 0.52
Compound (SMILES): O=C(NCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)c1cccc(-c2cc(C(=O)c3ccccc3)cs2)c1
InChIKey: VNLXNZKBNFBWLX-DBBYQSBISA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human A2BAR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 40 mins followed by forskolin addition measured after 30 mins by Alphascreen assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 656.77, ALogP 3.8, HBA 12, HBD 5, PSA 171.72, QED 0.09
Compound (SMILES): COc1ccc(-c2cc3c(N[C@@H]4CC[C@](C)(N)C4(C)C)c(C(N)=O)cnn3c2)cc1
InChIKey: FCONXDBORGUWRW-XXBNENTESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 (unknown origin) after 3 hrs by Caliper assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 407.52, ALogP 3.43, HBA 6, HBD 3, PSA 107.67, QED 0.6
Compound (SMILES): Cn1cc(-c2ccc(Nc3nn([C@H]4COCC[C@@H]4C#N)cc3C(N)=O)cc2)cn1
InChIKey: YAHGUPVIQAEPKI-KDOFPFPSSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of N-terminal GST-tagged recombinant human TYK2 catalytic domain expressed in baculovirus expression system using LCB-EQEDEPEGDYFEWLW-NH2 as substrate preincubated for 30 mins followed by ATP addition measured after 120 mins by HTRF assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 391.44, ALogP 2.23, HBA 8, HBD 2, PSA 123.78, QED 0.69
Compound (SMILES): CCC(=O)Nc1cccc(Cl)c1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIKey: JYYMOWRYLCJLSL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR4 (781 to 1338 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.79, ALogP 6.13, HBA 7, HBD 2, PSA 94.6, QED 0.36
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: BBNQOJOJVRXODK-JTPPURIGSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: Kd > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 1035.17