lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c(C)nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)C5)ncc3F)cc21
InChIKey: JNZTWAOEOYBNNP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in 96-well compound plate, DMSO was used to dilute the compound to an initial concentration of 100x, then this concentration was used as the first concentration, 3-fold diluted to make 10 serial concentrations; 1 μL each serial dilution was then added to 19 μL 1x reaction buffer to prepare 5x compound for use; 2 μL 5x compound was transferred from 96-well plate to 384-well plate; compound-free control well was added with 2 μL the following liquid: 1x reaction buffer with the addition of 1 μL DMSO; 2 μL 250 mM EDTA was added to the Min control well.2.1x reaction buffer was used to formulate the kinase, substrate and ATP into a 2.5xenzyme/substrate mixture and 2.5xATP solution respectively. In the experiment, the final concentration of CDK4/CycD3 kinase is 0.76 ng/μL, the final concentration of ATP is 8 μM; the final concentration of CDK6/CycD3 kinase is 0.5 ng/μL, the final concentration of ATP is 50M; the final concentration of CDK2/CycA2 kinase is 0.86 ng/μL, the final concentration of ATP is 1 μM; the final concentration of CDK2/CycE1 kinase is 1.016 ng/μL, the final concentration of ATP is 20M; 2.5xenzyme/substrate mixture was added to a 384-well plate, incubated at room temperature for 5 minutes; then added with 2.5xATP solution, reacted at room temperature for 30 minutes.3. LANCE Detection Buffer was used, 1xto prepare 2xLANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) for use. After the enzymatic reaction was continued for 30 minutes, 10 mM EDTA was added to 384-well plate and the mixture was reacted at room temperature for 5 minutes. Then LANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) was added, reacted at room temperature for 1 hour.4. The 384-well plate was placed in HERAEUS Multifuge X1R centrifuge, centrifuged at 2000 rpm for 2 minutes; data were measured on EnVision, 337 nM wavelength laser was used as the excitation light, test at RFU665 nM and RFU615 nM, and RFU665 nM/RFU615 nM x10000 was used as the final data for analysis.
Measurement: IC50 = 2.35 nM (pChEMBL 8.630000114440918)
Descriptors: MW 492.58, ALogP 4.16, HBA 8, HBD 1, PSA 75, QED 0.42
Compound (SMILES): O=C(NCc1ncccc1F)c1coc(CCNCCc2nc3c(F)c(F)ccc3[nH]2)n1
InChIKey: NMVCGKNFKFBKLO-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 444.42, ALogP 2.67, HBA 6, HBD 3, PSA 108.73, QED 0.34
Compound (SMILES): Cc1cc(C(c2cccc(Cl)c2)c2cccc(Cl)c2)sc1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: IYEVEBSAVHGBPY-IBGZPJMESA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity at C3a receptor in human MDM cells assessed as inhibition of C3a-induced intracellular calcium release preincubated for 30 mins followed by C3a addition and measured at 1 sec interval for => 200 secs by Fluo-3 AM dye-based FLIPR assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 533.48, ALogP 4.99, HBA 4, HBD 5, PSA 128.3, QED 0.14
Compound (SMILES): Nc1nc(-c2cccc(CO)c2)nc2sc(-c3ccccc3)nc12
InChIKey: JSVSRNHXYPGLRB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells after 3 hrs by scintillation counting method
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 334.4, ALogP 3.49, HBA 6, HBD 2, PSA 84.92, QED 0.6
Compound (SMILES): C=CC(=O)N1CCC(Oc2c(N)ncnc2-c2cc(F)cc(NC(=O)c3ccc(C4CC4)cc3F)c2C)CC1
InChIKey: SQPBHMYMFCISEC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human B cells assessed as reduction in anti-IgM/IL4-stimulated CD69 expression on B cells preincubated for 60 mins followed by anti-IgM antibody/IL4 stimulation and measured after 16 hrs by flow cytometry
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 533.58, ALogP 5, HBA 6, HBD 2, PSA 110.44, QED 0.41
Compound (SMILES): Cn1c(Nc2cccc(-c3cncnc3)c2)cc(=O)n(O)c1=O
InChIKey: VUPOVUBXSSFCFO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of re-constituted HIV1 reverse transcriptase RNase H domain fragment
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 311.3, ALogP 0.98, HBA 8, HBD 2, PSA 102.04, QED 0.7
Compound (SMILES): CCC(=O)NCC1CCN(c2ccc(NC(=O)Nc3cccc(Oc4ccnc5cc(OC)c(OC)cc45)c3)cc2C(F)(F)F)CC1
InChIKey: OLGYUCMAKXEACW-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type cKIT in human GIST-T1 cells assessed as downregulation of S6 phosphorylation at S235/236 after 1 hr by Western blot analysis
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 651.69, ALogP 7.45, HBA 7, HBD 3, PSA 114.05, QED 0.16
Compound (SMILES): Cn1cc(-c2ccc(N3CCC(C4c5c(F)cccc5-c5cncn54)CC3)cc2F)cn1
InChIKey: ODBJBEMGFKUTHU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO in human HeLa cells using tryptophan as substrate measured after 48 hrs in presence of INF gamma microplate reader analysis
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 431.49, ALogP 5.05, HBA 5, HBD 0, PSA 38.88, QED 0.46
Compound (SMILES): O=C(Nc1ccc2cc(C(=O)Nc3nccs3)ccc2c1)c1ccc(Cl)c(Cl)c1
InChIKey: MRITYVDXXFOOAU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Binding affinity to wild-type human partial length PIK3CG (S144 to A1102 residues) expressed in mammalian expression system measured after 1 hr by kinomescan method
Measurement: Kd = 7110 nM (pChEMBL 5.150000095367432)
Descriptors: MW 442.33, ALogP 6.11, HBA 4, HBD 2, PSA 71.09, QED 0.4
Compound (SMILES): COC1Cc2ccccc2[C@]2(CC[C@@H](NCC3CCCCC3)CC2)O1
InChIKey: QANFZJPWWAIUST-CTTUZFCVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in rat membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 343.51, ALogP 4.54, HBA 3, HBD 1, PSA 30.49, QED 0.87
Compound (SMILES): Cc1cc(-c2cnc3ccn(CC(=O)N4CC(F)C4)c3c2)ccc1F
InChIKey: WFCPRJXUOBJBNG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 341.36, ALogP 3.33, HBA 3, HBD 0, PSA 38.13, QED 0.73
Compound (SMILES): Cn1ccc2c(N3CCN(CCCCOc4ccc5c(c4)NC(=O)CC5)CC3)cccc21
InChIKey: JVPFEJREBIUBMB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Partial agonist activity at human D4 receptor assessed as inhibition constant
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 432.57, ALogP 4.04, HBA 5, HBD 1, PSA 49.74, QED 0.57
Compound (SMILES): Cc1ccc(CN2C(=O)N(c3ccc(Cl)cc3)C(=O)C2CCC(=O)Nc2ccc(C(=O)NO)cc2)cc1
InChIKey: RSMGBZPONOKBDP-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Ac-LeuGlyLys(tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 520.97, ALogP 4.52, HBA 5, HBD 3, PSA 119.05, QED 0.23
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)COCCOCCNC(=O)CCOCCOCCOCCNC(=O)CCc1ccc(C(=C\C=C2\N(CCCCS(=O)(=O)O)c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)O)cc4c3C2(C)C)/C=C/C2=[N+](CCCCS(=O)(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)cc1)P(=O)(O)C[C@@H](CCc1ccccc1)C(=O)O
InChIKey: RUVHVYMIMBVNKN-YQGUEOHTSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 using fluorogenic Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 peptide as substrate preincubated for 45 mins measured at 30 sec intervals for 15 mins by UV/vis-spectrophotometry
Measurement: Ki = 562 nM (pChEMBL 6.25)
Descriptors: MW 1974.22
Compound (SMILES): CCNC(=O)c1ncc(Nc2ncc(F)c(N3C[C@H]4CC[C@H](C3)N4C(=O)C3CC3)n2)cc1C
InChIKey: ZXBVETHTIGOXIX-IAGOWNOFSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using fluorescence labeled peptide as substrate and using 1 mM ATP by microfluidic based mobility shift assay
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 453.52, ALogP 2.4, HBA 7, HBD 2, PSA 103.35, QED 0.69
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(OCCO)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: XTLUPWHPUNRNSB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from recombinant human A3 adenosine receptor expressed in CHO cell membranes measured after 45 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 554.63, ALogP 1.37, HBA 9, HBD 3, PSA 153.62, QED 0.28
Compound (SMILES): COc1ncc(-c2cc3c(c(NCCN4CCC(C(C)(C)O)CC4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: SAOWUAJTUYXEDU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p120gamma expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 504.65, ALogP 3.05, HBA 8, HBD 3, PSA 113.02, QED 0.48
Compound (SMILES): O=C(O)[C@H]1CC[C@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIKey: FEJZVGPREBSBIT-NIULTJEISA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Activity at RORalpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 653.59, ALogP 6.22, HBA 4, HBD 1, PSA 91.75, QED 0.31
Compound (SMILES): CC(C)CCOc1ccc(-c2ncc(C(=O)O)c(=N)[nH]2)cc1C#N
InChIKey: ZEEAXDGUEMBVMX-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Mixed type inhibition of bovine xanthine oxidase using xanthine as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured every 30 secs for 2 mins by Lineweaver-Burk plot analysis with respect to free enzyme
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 326.36, ALogP 2.55, HBA 5, HBD 3, PSA 122.85, QED 0.75
Compound (SMILES): COc1ccc(OCCN2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)c(Cl)c1
InChIKey: QNRLJYNBTWBLJQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 413.91, ALogP 3.67, HBA 4, HBD 1, PSA 57.8, QED 0.67
Compound (SMILES): COc1ccc2c(C(=O)Nc3ccc(NC(=O)c4nn(C5CCN(C(=O)CC(C)(C)C#N)CC5)c5ccc(F)cc45)cc3Cl)cnn2c1
InChIKey: LQQYARMJQBHKQQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of CSK (unknown origin) using fluorescent labeled peptide as substrate in presence of ATP at Km concentration by caliper method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 671.13, ALogP 6.09, HBA 9, HBD 2, PSA 146.65, QED 0.2
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C(F)=C/CCS)NC1=O
InChIKey: XRHLECJNJSLFEN-OUPKMXIISA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Ac-peptide-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 333.33 nM (pChEMBL 6.480000019073486)
Descriptors: MW 513.69, ALogP 2.21, HBA 8, HBD 4, PSA 112.55, QED 0.46
Compound (SMILES): CC(=O)N1N=C(c2cccc(OS(N)(=O)=O)c2)CC1c1cc(Cl)ccc1Cl
InChIKey: TVNWEVJCEVEOML-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 34.2 nM (pChEMBL 7.46999979019165)
Descriptors: MW 428.3, ALogP 3.27, HBA 5, HBD 1, PSA 102.06, QED 0.81
Compound (SMILES): O=C(OCc1ccc(Cl)c(Cl)c1)N(c1ccccc1)C1CN2CCC1CC2
InChIKey: BLFDLFBLCZXAQW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 AChR expressed in CHO cell membranes after 1 to 2 hrs by liquid scintillation spectrometry method
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 405.33, ALogP 5.23, HBA 3, HBD 0, PSA 32.78, QED 0.7
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1SC1CCCCC1
InChIKey: YNYNIHPTYGGERR-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 449.44, ALogP 4.05, HBA 4, HBD 2, PSA 89.26, QED 0.61
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccc(Cl)s4)ccc3o2)cc1)c1cccs1
InChIKey: JMOKHAIQULTLPN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human PTPN5 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 552.08, ALogP 5.87, HBA 8, HBD 2, PSA 118.37, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(OP(=O)(Oc2ccccc2)c2ccccc2)cc1
InChIKey: NHZKQUURXQFXIN-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant carbonic anhydrase 5A preincubated with enzyme for 1 hr prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 470.4 nM (pChEMBL 6.329999923706055)
Descriptors: MW 389.37, ALogP 3.31, HBA 5, HBD 1, PSA 95.69, QED 0.65
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCc2ccccc2)C3)n(C)c1=O
InChIKey: CUMFYHAXMMXANA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from A1 receptor in rat brain cortex membranes by liquid scintillation counting method
Measurement: Ki > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 339.4, ALogP 0.49, HBA 7, HBD 0, PSA 65.06, QED 0.7
Compound (SMILES): O=C(O)/C=C1/CC(=O)N1
InChIKey: MOUMOHZFKYZERP-IHWYPQMZSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Binding affinity to alpha5beta1 integrin receptor (unknown origin) incubated fro 30 mins by competitive solid-phase binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 127.1, ALogP -0.53, HBA 2, HBD 2, PSA 66.4, QED 0.37
Compound (SMILES): O=C(N1CCN(C(c2ccc(OCc3ccccc3)cc2)c2ccc(OCc3ccccc3)cc2)CC1)n1cccn1
InChIKey: ZGNZWTTYFNVIQQ-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BLF1
Assay: Inhibition of FP-rhodamine probe binding to KIAA1363 in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 558.68, ALogP 6.42, HBA 6, HBD 0, PSA 59.83, QED 0.21
Compound (SMILES): CC(C)C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CC2
InChIKey: NFJHLNVAXBXQAY-KRWDZBQOSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at gal4-fused human mineralocorticoid receptor LBD expressed in UAS-MR-bla HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 382.44, ALogP 4.16, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): Nc1nc(C(=O)NNC(=O)Nc2ccccc2)nn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: CRMCREHLUPUQAV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase-12 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 416.42, ALogP -0.04, HBA 8, HBD 5, PSA 187.12, QED 0.37
Compound (SMILES): C[C@H]1COc2cccnc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: LDMXIBBXEVPMOJ-JTQLQIEISA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at gal4-fused human mineralocorticoid receptor LBD expressed in UAS-MR-bla HEK293 cells by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.32, ALogP 1.84, HBA 5, HBD 1, PSA 80.76, QED 0.87
Compound (SMILES): NC(=O)c1cnc2[nH]ccc2c1NC1C2CC3CC1CC(C2)C3O
InChIKey: TUILFXWQRBKSAW-SYAUKOGISA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 326.4, ALogP 1.87, HBA 4, HBD 4, PSA 104.03, QED 0.69
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCn4c(nnc4C(F)F)C3)cc1)C2=O
InChIKey: PXVGNWOIQRDFEX-YBEGLDIGSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human N-terminal GST-tagged PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 465.42, ALogP 2.59, HBA 7, HBD 1, PSA 120.41, QED 0.59
Compound (SMILES): N#Cc1cnc2ccc(NC(=O)CC3CCSS3)cc2c1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1
InChIKey: FCVXPCQHDKWFDB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Kinase assay: KINOMEscan is based on a competition binding assay that quantitatively measures the ability of a compound to compete with an immobilized, active-site directed ligand. The assay is performed by combining three components: DNA-tagged kinase; immobilized ligand; and a test compound. The ability of the test compound to compete with the immobilized ligand is measured via quantitative PCR of the DNA tag.For most assays, kinase-tagged T7 phage strains were prepared in an E. coli host derived from the BL21 strain. E. coli were grown to log-phase and infected with T7 phage and incubated with shaking at 32° C. until lysis. The lysates were centrifuged and filtered to remove cell debris. The remaining kinases were produced in HEK-293 cells and subsequently tagged with DNA for qPCR detection. Streptavidin-coated magnetic beads were treated with biotinylated small molecule ligands for 30 minutes at room temperature to generate affinity resins for kinase assays. The liganded beads were blocked with excess biotin and washed with blocking buffer (SeaBlock (Pierce), 1% BSA, 0.05% Tween 20, 1 mM DTT) to remove unbound ligand and to reduce nonspecific binding. Binding reactions were assembled by combining kinases, liganded affinity beads, and test compounds in 1× binding buffer (20% SeaBlock, 0.17×PBS, 0.05% Tween 20, 6 mM DTT). All reactions were performed in polystyrene 96-well plates in a final volume of 0.135 ml. The assay plates were incubated at room temperature with shaking for 1 hour and the affinity beads were washed with wash buffer (1×PBS, 0.05% Tween 20). The beads were then re-suspended in elution buffer (1×PBS, 0.05% Tween 20, 0.5 M non-biotinylated affinity ligand) and incubated at room temperature with shaking for 30 minutes. The kinase concentration in the eluates was measured by qPCR.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 565.1, ALogP 7.7, HBA 7, HBD 2, PSA 87.04, QED 0.21
Compound (SMILES): COc1ccccc1/C=C/C(=O)Nc1ccccc1C(=O)O
InChIKey: YAYQPACFPAHFBP-ZHACJKMWSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of CA-induced increase in calcium influx incubated for 10 mins prior to CA addition by Fluo-4-AM dye based fluorescence assayy
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 297.31, ALogP 3.05, HBA 3, HBD 2, PSA 75.63, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)/C(Cc2cccc(Br)c2)=N/OCc2ccccc2)cc1
InChIKey: TWQRCDNCCXDBSL-YYADALCUSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 expressed in Escherichia coli by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 502.39, ALogP 3.85, HBA 5, HBD 2, PSA 110.85, QED 0.36
Compound (SMILES): CCN(CC)c1ccc(C=O)c(OCc2cn(CCCOc3ccc4ccc(=O)oc4c3)nn2)c1
InChIKey: JPKHFBMAVTZROH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 476.53, ALogP 4.09, HBA 9, HBD 0, PSA 99.69, QED 0.17
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(Cc3ccc4c(c3)OCCO4)cc21.O=C(O)C(F)(F)F
InChIKey: YKMZBPXSBYUTBW-ZFGDHOEWSA-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 measured after 1 hr
Measurement: EC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 487.6, ALogP 3.91, HBA 6, HBD 4, PSA 105.84, QED 0.42
Compound (SMILES): COC(=O)CC1OC2(CCN(CCc3ccccc3)CC2)CN(c2ccccc2)C1=O
InChIKey: NWICMXBOJMLOIB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells assessed as reduction in channel current at -80 mV holding potential by whole cell patch clamp assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 422.53, ALogP 3.06, HBA 5, HBD 0, PSA 59.08, QED 0.67
Compound (SMILES): C[C@]1(C(=O)O)CC[C@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIKey: RNUYUEWIROQCAN-ZKPUSUNFSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Activity at RORalpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 667.62, ALogP 6.61, HBA 4, HBD 1, PSA 91.75, QED 0.29
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC2CCCC3CCCCC32)C(=O)[C@@]2(C)CO2)cc1
InChIKey: IJXUVRJYZJRYCL-BGPVXCRASA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of 20S immunoproteasome beta 2 in human Raji cell lysates after 1 hr by competitive ABPP assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 640.82, ALogP 2.4, HBA 8, HBD 3, PSA 138.6, QED 0.26
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)[nH]1
InChIKey: JTWXYDJVWZMWOP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from human D2 long receptor expressed in HEK293 cells measured after 1 hr by liquid scintillation counter method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 394.46, ALogP 3.54, HBA 5, HBD 2, PSA 96.85, QED 0.55
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccccc1S(C)(=O)=O
InChIKey: SYYQNYIBIFOCPS-FIBGUPNXSA-N
Target: JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2/JAK2 in IL23-stimulated human Kit225 cells by steady-glo luciferase assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 415.45, ALogP 2.87, HBA 7, HBD 3, PSA 113.08, QED 0.57
Compound (SMILES): O=C(CCC1C(=O)N(c2ccc(Cl)cc2)C(=O)N1Cc1ccc(Br)cc1)Nc1ccc(C(=O)NO)cc1
InChIKey: CDURLFYCCIFYGY-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 (unknown origin) using Ac-LeuGlyLys(tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 585.84, ALogP 4.98, HBA 5, HBD 3, PSA 119.05, QED 0.2
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1ccccc1S(C)(=O)=O
InChIKey: NAQXRHXESYEFJR-FIBGUPNXSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 JH1 domain (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 389.44, ALogP 1.33, HBA 7, HBD 3, PSA 130.15, QED 0.68
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SCc1ccccc1
InChIKey: VBYRFTDKKOLVDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 560 nM (pChEMBL 6.25)
Descriptors: MW 412.96, ALogP 3.81, HBA 4, HBD 2, PSA 89.26, QED 0.51
Compound (SMILES): Fc1ccc(OCCN2CCC(c3c[nH]c4ccc(F)cc34)CC2)c(-c2ccccc2)c1
InChIKey: VVBNOHKTIYSUDZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DAPT from 5-HT1A receptor in human HEK293 cells measured after 60 mins by scintillation counting method
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 432.51, ALogP 6.37, HBA 2, HBD 1, PSA 28.26, QED 0.38
Compound (SMILES): CCCNNC(=O)/C=C/c1ccc(CNCCc2c(C)[nH]c3ccccc23)cc1.O=C(O)C(F)(F)F
InChIKey: YITSGXWXTPWSDD-UEIGIMKUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys(acetyl)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 1.735 nM (pChEMBL 8.760000228881836)
Descriptors: MW 390.53, ALogP 3.85, HBA 3, HBD 4, PSA 68.95, QED 0.24
Compound (SMILES): Cn1cncc1-c1c[nH]c2ccc(C(N)=O)c(F)c12
InChIKey: IOUQIVXXRXLPLP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] raclopride from human recombinant D2L receptor expressed in HEK293 cells measured after 1 hr by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 258.26, ALogP 1.81, HBA 3, HBD 2, PSA 76.7, QED 0.73
Compound (SMILES): Nc1nc2ccc(C(=O)N(Cc3ccccc3)Cc3ccc(Cl)c(Cl)c3)cc2s1
InChIKey: VUPWEFSNNPIBRF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 442.37, ALogP 6.03, HBA 4, HBD 1, PSA 59.22, QED 0.41
Compound (SMILES): C[C@@]1(c2ccc(F)cc2F)C[C@@H](c2cncnc2)SC(N)=N1
InChIKey: AHFBBIPUKVCJEP-ZFWWWQNUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 preincubated for 10 mins followed by addition of AMMC as substrate measured after 45 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 320.37, ALogP 3.16, HBA 5, HBD 1, PSA 64.16, QED 0.92
Compound (SMILES): O=C1Nc2ccc(O)cc2S(=O)(=O)N1
InChIKey: DEWYNLFUFLFKHV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 1 hr prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 88.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 214.2, ALogP 0.22, HBA 4, HBD 3, PSA 95.5, QED 0.54
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(Cc3ccccc3)cc21.O=C(O)C(F)(F)F
InChIKey: GSEQSNSNUIKKPB-ZFGDHOEWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Agonist activity at rat delta opioid receptor expressed in rat C6 cell membranes assessed as stimulation of [35S]GTPgammaS binding measured after 1 hr
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 429.56, ALogP 4.14, HBA 4, HBD 4, PSA 87.38, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: DZSOSNHRALTKEK-JBVQSGAQSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK570 cell membranes co-expressing RAMP3 incubated for 120 mins by scintillation proximity assay
Measurement: IC50 = 0.152 nM (pChEMBL 9.819999694824219)
Descriptors: MW 3947.46
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCc2ccc4c(c2)OCO4)C3)n(C)c1=O
InChIKey: NFSOLYMRBUZKLU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human A3 receptor expressed in CHO cell membrane by liquid scintillation counting method relative to control
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 383.41, ALogP 0.22, HBA 9, HBD 0, PSA 83.52, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccccc4)nc3c2)cc1
InChIKey: ZXXITXXQAAKWCL-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P00346
Assay: Inhibition of refolded pig heart mitochondrial MDH preincubated with Escherichia coli GroEL/GroES for 45 mins using sodium mesoxalate as substrate followed by compound addition and measured after 20 to 30 mins by spectrometric analysis
Measurement: IC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 364.43, ALogP 4.6, HBA 4, HBD 1, PSA 72.2, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1
InChIKey: GCYWRQQBDWFWAK-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human carbonic anhydrase 5A incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 955.9 nM (pChEMBL 6.019999980926514)
Descriptors: MW 380.43, ALogP -0.19, HBA 5, HBD 3, PSA 138.67, QED 0.61
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc(OC)cn2)cc1Nc1ccccc1S(C)(=O)=O
InChIKey: ORZYKCQQEMYYRM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 427.49, ALogP 2.74, HBA 8, HBD 3, PSA 122.31, QED 0.53
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc2ccccc2c1)CC1CC1c1ccc(C(F)(F)F)cc1.Cl
InChIKey: BAYXXWOZZGZJHZ-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]-SCH23390 from recombinant human D5 receptor transiently expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 5799 nM (pChEMBL 5.239999771118164)
Descriptors: MW 482.59, ALogP 6.88, HBA 2, HBD 1, PSA 32.34, QED 0.3
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3cc(C(F)(F)F)ccc3Cl)CC2)cc1F
InChIKey: KYBPOTYVFWNSGS-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Binding affinity to human recombinant Nav1.3 by radioligand binding assay
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 563.01, ALogP 5.36, HBA 5, HBD 1, PSA 75.71, QED 0.44
Compound (SMILES): COc1ncc(-c2cc(OC[C@H]3CN(C)CCO3)c3c(n2)COC3)cc1NS(C)(=O)=O
InChIKey: CAGHFBUEKMPCBS-CQSZACIVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as reduction in cytostim-stimulated IFNgamma production preincubated for 1 hr followed by cytostim stimulation and measured after 20 hrs by electrochemiluminescence assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 450.52, ALogP 1.26, HBA 9, HBD 1, PSA 112.11, QED 0.67
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(C)cc1N1CC(C(=O)N/N=C/c2ccccc2)CC1=O
InChIKey: UHOITOKAAASPAH-SSDVNMTOSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human CA6 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 414.49, ALogP 1.45, HBA 5, HBD 2, PSA 121.93, QED 0.57
Compound (SMILES): N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cc(F)cc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
InChIKey: KICQCOSIQLKQBA-OZXSUGGESA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: In Vitro Assay: A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme activity converting alpha-ketoglutarate to 2-hydroxyglutaric acid is measured using a NADPH depletion assay. In the assay the remaining cofactor is measured at the end of the reaction with the addition of a catalytic excess of diaphorase and resazurin, to generate a fluorescent signal in proportion to the amount of NADPH remaining. IDH1-R132 homodimer enzyme is diluted to 0.125 μg/ml in 40 μl of Assay Buffer (150 mM NaCl, 20 mM Tris-Cl pH 7.5, 10 mM MgCl2, 0.05% BSA, 2 mM b-mercaptoethanol); 1 μl of test compound dilution in DMSO is added and the mixture is incubated for 60 minutes at room temperature. The reaction is started with the addition of 10 μl of Substrate Mix (20 μl NADPH, 5 mM alpha-ketoglutarate, in Assay Buffer) and the mixture is incubated for 90 minutes at room temperature. The reaction is terminated with the addition of 25 μl of Detection Buffer (36 μg/ml diaphorase, 30 mM resazurin, in 1× Assay Buffer), and is incubated for 1 minute before reading on a SpectraMax platereader at Ex544/Em590.Compounds are assayed for their activity against IDH1 R132C following the same assay as above with the following modifications: Assay Buffer is (50 mM potassium phosphate, pH 6.5; 40 mM sodium carbonate, 5 mM MgCl2, 10% glycerol, 2 mM b-mercaptoethanol, and 0.03% BSA). The concentration of NADPH and alpha-ketoglutarate in the Substrate Buffer is 20 μM and 1 mM, respectively.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 599.97, ALogP 5.07, HBA 5, HBD 1, PSA 106.4, QED 0.38
Compound (SMILES): C[C@](O)(Cn1ccc2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: CFSAYQVTXBMPRF-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor T878A mutant (unknown origin) transfected in HEK293 cells co-transfected with ARR2PB-pGL-basic plasmid preincubated with compound for 30 mins followed by R1881 addition and measured after 24 hrs by Bright glo reagent based analysis
Measurement: IC50 = 446.5 nM (pChEMBL 6.349999904632568)
Descriptors: MW 405.35, ALogP 4.06, HBA 4, HBD 2, PSA 78.05, QED 0.64
Compound (SMILES): COc1ccc(F)c([C@H](C)Nc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2Cl)c1
InChIKey: YURAPCXMUFFHQV-JTQLQIEISA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use of the cell permeable, sodium sensitive dye ANG2 to quantify sodium ion influx through sodium channels which are maintained in an open state by use of sodium channel modulators. This high throughput sodium influx assay allows for rapid profiling and characterization of sodium channel blockers.In general, Trex HEK293 cells were stably transfected with an inducible expression vector containing the full-length cDNA coding for the desired human sodium channel α-subunit and with an expression vector containing full length cDNA coding for the β1-subunit. Sodium channel expressing cell lines were induced with tetracycline (1 μg/mL) and plated on 384-well PDL-coated plates at a density of 25K-30K cells/well in culture media (DMEM, containing 10% FBS and 1% L-glutamine). After overnight incubation (37° C., 5% CO2), culture media was removed and cells were loaded with 5 uM ANG2 dye for 1-1.5 h in Buffer 1 (155 mM NMDG, 5 mM KCl, 2 mM CaCl2, 1 mM MgCl2, 10 mM HEPES, 10 mM glucose, adjusted with Tris to pH 7.4). Access dye was removed and cells were incubated with test compounds for 1 hr in buffer 1 containing sodium channel modulator(s) at room temperature. Hamamatsu FDSS μCell was used to perform a 1:1 addition of Na/K challenge buffer (140 mM NaCl, 20 mM HEPES, 1 mM CaCl2, 15 mM KCl, 1 mM MgCl2, 10 mM glucose, adjusted with Tris to pH 7.4) and simultaneously read plates at excitation wavelength of 530 nm and emission wavelength set at 558 nm. Percent inhibition of sodium ion influx was calculated for each test compound at each test concentration to determine the IC50 values.
Measurement: IC50 = 11269 nM (pChEMBL 4.949999809265137)
Descriptors: MW 459.93, ALogP 5.06, HBA 6, HBD 2, PSA 80.32, QED 0.52
Compound (SMILES): Cc1ccc(-c2ccc(Nc3cc(=O)n(O)c(=O)n3C)cc2)cc1
InChIKey: ZVKWPGKFSDNUEQ-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of Human Cytomegalovirus C-terminal UL89 phosphorylation using (5-tcggtgcgggcctcttcgctattacgccagctggcgaaagggggatgtgctgcaaggcga as a substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by plate reader endonuclease assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 323.35, ALogP 2.5, HBA 6, HBD 2, PSA 76.26, QED 0.73
Compound (SMILES): O=C(Cn1cccc(O)c1=O)NCCc1ccc(-c2ccccc2)cc1
InChIKey: XKRQSRFKBWMVSU-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Competitive inhibition of human recombinant ERAP2 expressed in baculovirus infected sf9 cells using R-AMC as substrate incubated for 5 to 10 mins by Michaelis-Menten analysis
Measurement: Ki = 27400 nM (pChEMBL 4.559999942779541)
Descriptors: MW 348.4, ALogP 2.58, HBA 4, HBD 2, PSA 71.33, QED 0.72
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3C3C2CCS3(=O)=O)cc1
InChIKey: XYQDILWULREMBI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using fluorogenic HDAC substrate
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 358.42, ALogP 2.05, HBA 5, HBD 2, PSA 86.71, QED 0.65
Compound (SMILES): NC(=O)c1cccc(C#CCN(CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIKey: BWPXKNJHQXYKGO-NMNPZVDOSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of full-length human N-terminal TEV cleavage site NNMT (1 to 270 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL cells using nicotinamide as substrate preincubated for 120 mins in presence of AdoMet followed by substrate addition by SAHH enzyme coupled fluorescence assay based Morrison equation analysis
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 524.54, ALogP -1.72, HBA 12, HBD 6, PSA 228.96, QED 0.17
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(CCCCC(=O)NO)c2c(=O)n1-c1ccccc1
InChIKey: FFOIKUZKPAJVBY-IBGZPJMESA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant human C-terminal His-fusion tagged HDAC5 (657 to 1123 residues) expressed in baculovirus infected insect cells using fluorogenic HDAC class2a as substrate measured after 1 to 2 hrs by fluorescence assay
Measurement: IC50 = 23610 nM (pChEMBL 4.630000114440918)
Descriptors: MW 512.57, ALogP 3.83, HBA 9, HBD 4, PSA 150.71, QED 0.13
Compound (SMILES): CCS(=O)(=O)c1ccc([C@H](NC(C)=O)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIKey: HJJYGXDBXQAVQG-KRWDZBQOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human biotinylated HN-Avi-MBPS-TCS-RORC2 (258 to 518 residues) assessed as recruitment of SRC-1-derived coactivator measured after 15 mins by FRET assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 526.46, ALogP 3.61, HBA 5, HBD 3, PSA 112.57, QED 0.48
Compound (SMILES): CC(C)(C)CNc1nccc(N2CC[C@@H](NC(=N)N)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: CXPRLKXVJXKVJM-YQFADDPSSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of 5 nM [3H-pyrilamine from human H1R expressed in Sf9 cell membranes co-expressing RGS4 by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 291.4, ALogP 1, HBA 5, HBD 4, PSA 102.95, QED 0.49
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)N2CCN(Cn3cc4c(=O)oc5ccccc5c4n3)CC2)c1
InChIKey: YJTWTJDYYWKDQV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.54, ALogP 2.72, HBA 7, HBD 0, PSA 88.65, QED 0.44
Compound (SMILES): CCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)c(OC)n3)cs1)CCCC2
InChIKey: JPFIVLHIBZXRKR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as effect on amyloid beta42 level by meso scale discovery
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 435.56, ALogP 4.55, HBA 9, HBD 1, PSA 82.68, QED 0.48
Compound (SMILES): C=CCCn1cc(-c2cc(C(=O)N3CCOCC3)c3c(c2)ncn3CC)c2cc[nH]c2c1=O
InChIKey: MOSXHKAISRXEST-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of recombinant His-tagged BRD9 (unknown origin) after 10 mins by TR-FRET assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 445.52, ALogP 3.41, HBA 6, HBD 1, PSA 85.15, QED 0.46
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCC(=O)O)c(SCc2ccccc2)cc1Cl
InChIKey: VSGAQEPRDWDRPO-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 442.95, ALogP 2.87, HBA 5, HBD 3, PSA 126.56, QED 0.4
Compound (SMILES): O=C(O)CCCc1nc(-c2ccc(Cl)c(Cl)c2)c(-c2ccccc2)o1
InChIKey: UIADWSXPNFQQCZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of hydrolase activity of full length mouse soluble epoxide hydrolase pre-incubated for 30 mins before PHOME substrate addition by fluorescence based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.24, ALogP 5.72, HBA 3, HBD 1, PSA 63.33, QED 0.6
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCCCC(=O)O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: REAZQDQOBYBBHG-JYBAGDLBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1759.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)Cc1ccc(/N=N/c2ccccc2)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(C)=O)[C@@H](C)O)C(N)=O
InChIKey: KMSWFCDULRWVFA-LVDYYVJYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of recombinant human SIRT3 (118 to 399 residues) defatty-acylase activity expressed in Escherichia coli using SFP3 as substrate measured at 5 mins interval for 60 mins in presence of NAD+ by fluorescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 825.92, ALogP -0.25, HBA 12, HBD 10, PSA 320.17, QED 0.05
Compound (SMILES): O=C(O)C(Cc1c[nH]c2ccccc12)N1C(=O)/C(=C/c2ccc3cc(OCc4ccc(F)cc4)ccc3c2)SC1=S
InChIKey: SDBKLCSBUDBMGQ-NUJZUDFISA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant GST-tagged TCPTP (catalytic domain 41 to 1075 residues) expressed in Escherichia coli BL21 (DE3) using pNPP as substrate measured for 2 mins by colorimetric analysis
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 582.68, ALogP 6.94, HBA 5, HBD 2, PSA 82.63, QED 0.15
Compound (SMILES): N=C1C(=O)NC(=O)c2cc(-c3ccccc3)sc21
InChIKey: CQHAROORCYWRRH-UHFFFAOYSA-N
Target: Protein tyrosine phosphatase type IVA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93096
Assay: Inhibition of PTP4A1 (unknown origin) expressed in Escherichia coli assessed as reduction in hydrolysis using DIFMUP as substrate incubated for 30 mins in presence of DTT by Fluorescence based method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 256.29, ALogP 2.05, HBA 4, HBD 2, PSA 70.02, QED 0.77
Compound (SMILES): C[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)C[C@H](C)C1(F)F
InChIKey: VFNPUAOAEFMXQI-GASCZTMLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: GPCRScan assay: inhibition of A1
Measurement: Ki = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 509, ALogP 4.42, HBA 8, HBD 2, PSA 88.21, QED 0.51
Compound (SMILES): Nc1nc2[nH]c(CCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c3F)cc2c(=O)[nH]1
InChIKey: WMTFSFGBNBUALY-NSHDSACASA-N
Target: Reduced folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P41440
Assay: Binding affinity to human RFC2 expressed in human HeLa R1-11 cells assessed as antiproliferative activity measured as reduction in cell growth after 96 hrs by Cell-Titer Blue assay
Measurement: IC50 = 66.2 nM (pChEMBL 7.179999828338623)
Descriptors: MW 465.46, ALogP 1.26, HBA 7, HBD 6, PSA 191.26, QED 0.26