lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](CCc1cn([C@@H]2CC[C@@]3(C)[C@@H](C2)C[C@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]23)nn1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: JAVOHSUERRODGN-TXGGOJPRSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of human NTCP-mediated [3H]-TCA uptake expressed in human HepG2 cells in presence of 50 % FBS
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 897.32, ALogP 8.43, HBA 9, HBD 5, PSA 174.87, QED 0.13
Compound (SMILES): NC(=O)C1CN(C(=O)c2ccccc2)c2ccccc2O1
InChIKey: UTHZPLLTVZOHMS-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His6-tagged/TEV fused SIRT2 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 282.3, ALogP 1.58, HBA 3, HBD 1, PSA 72.63, QED 0.91
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(C)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: GFIIPWSSHMVXHK-WDSOQIARSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 399.58, ALogP 4.32, HBA 6, HBD 2, PSA 66.21, QED 0.76
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1(F)CCN(Cc3ccccc3F)CC1)C2
InChIKey: DCZOKUPYRTZAFN-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum BuChE using S-butyrylthiocholine iodide as substrate incubated for 8 mins by Ellman's method
Measurement: IC50 = 31733.33 nM (pChEMBL 4.5)
Descriptors: MW 415.48, ALogP 4.59, HBA 4, HBD 0, PSA 38.77, QED 0.69
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)CCc3cc(Cl)ccc32)cc1
InChIKey: FAVFIULZDIDPMU-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Boc-Lys(TFA)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence-based assay
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 330.77, ALogP 2.94, HBA 3, HBD 2, PSA 69.64, QED 0.67
Compound (SMILES): Cc1cc(F)ccc1-c1cc2cc(CCC(=O)O)ccc2[nH]1
InChIKey: NENQUZKBDKDCRF-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells co-expressing luc2P/CRE (Gs) assessed as firefly luciferase activity at 10 uM incubated for 24 hrs by Bright-Glo based serum response element (SRE) luciferase reporter assay
Measurement: EC50 = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 297.33, ALogP 4.3, HBA 1, HBD 2, PSA 53.09, QED 0.75
Compound (SMILES): O=C(O)c1cc2cc(-c3cccc(F)c3)c(O)cc2oc1=O
InChIKey: YNHVOIWGKRJALR-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as reduction in dynamic mass redistribution response in presence of GPR35 antagonist ML-145 by DMR assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 300.24, ALogP 3, HBA 4, HBD 2, PSA 87.74, QED 0.71
Compound (SMILES): CCOc1nc2ccc(OC)cc2n1CCNC(C)=O
InChIKey: MRWHUOOPUIAFSB-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Agonist activity at human MT1 receptor expressed in CHO cells assessed as increase in forskolin induced cAMP production incubated at 37 degreeC by HitHunter-cAMP assay
Measurement: EC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 277.32, ALogP 1.58, HBA 5, HBD 1, PSA 65.38, QED 0.87
Compound (SMILES): COC(=O)NC12CCC(n3cc(-c4cc(N)c(Cl)cc4F)c4c(N)ncnc43)(CC1)CC2
InChIKey: FJTQBVRKZLEDPK-UHFFFAOYSA-N
Target: Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of CCDC6-RET fusion protein (unknown origin) expressed in human LC-2-ad cells assessed as reduction in cell proliferation incubated for 6 days by d CellTiter Glo assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 458.93, ALogP 4.21, HBA 7, HBD 3, PSA 121.08, QED 0.51
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)nn(C)c3C)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: DBHZLVWJMDYRBG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of SIK1 (unknown origin) using RBER-CHKtide as substrate in presence of [32P]gammaATP by microplate scintillation counter analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 471.59, ALogP 1.7, HBA 11, HBD 3, PSA 124.33, QED 0.47
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)(C)c1ccccc1
InChIKey: UGVJOXJEOKSABQ-JTQBTVDASA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293T cells co-expressing PDZ-Rho-Gef-RLucll and rGFP-CAAX assessed as induction of recruitment of Galpha12 to cell membrane using coelenterazine luciferase substrate incubated for 5 mins by BRET assay
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 1543.84
Compound (SMILES): Cc1cc(=O)n2nc(-c3ccccc3)c(-c3ccccc3)c2[nH]1
InChIKey: BMPPFRFXVLJIEW-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells assessed as S-adenosyl methionine production using L-methionine as substrate incubated for 60 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 301.35, ALogP 3.67, HBA 3, HBD 1, PSA 50.16, QED 0.61
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(CCOC)c3n2)cc1
InChIKey: WUEJFDOJIBRVBJ-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK-blue cells coexpressing NFkappaB-SEAP reporter assessed as reduction in L18-MDP-induced NF-kappaB activation preincubated for 15 mins followed by L18-MDP stimulation and further incubated for 8 hrs by SEAP reporter gene assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 556.49, ALogP 5.88, HBA 8, HBD 1, PSA 81.51, QED 0.23
Compound (SMILES): O=C(O)C(=O)O.O=C1CCc2cc(OCCCN3CCCN(c4ccccn4)CC3)ccc2N1
InChIKey: YLEPKPGFWMXHHA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 2098 nM (pChEMBL 5.679999828338623)
Descriptors: MW 380.49, ALogP 2.95, HBA 5, HBD 1, PSA 57.7, QED 0.78
Compound (SMILES): Cc1cccc(-c2oc(CCC(=O)O)nc2-c2ccccc2)c1
InChIKey: OMKXNRCKDSIDTJ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human RXRbeta transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 307.35, ALogP 4.33, HBA 3, HBD 1, PSA 63.33, QED 0.76
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OCCOc3cccc2c3)cc1OC
InChIKey: CIIGIQJIDFAGKZ-YGCWAPBFSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP12 (unknown origin) expressed in Escherichia coli BL21 (DE2) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 701.86, ALogP 7.45, HBA 9, HBD 0, PSA 101.99, QED 0.22
Compound (SMILES): COc1ccc(/C=C2\Oc3cc(OCc4cc(C)c(OC(C)(C)C(=O)O)c(C)c4)ccc3C2=O)cc1
InChIKey: ODLOMFXYIDAXGX-QFEZKATASA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human Gal4 fused PPARgamma LBD expressed in COS-7 cells incubated for 24 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.54, ALogP 5.75, HBA 6, HBD 1, PSA 91.29, QED 0.4
Compound (SMILES): COc1cccc(-c2cc3cc(C(=O)O)c(=O)oc3c3cc(C(=O)O)c(=O)oc23)c1
InChIKey: GMSQXARDKZODQS-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as reduction in dynamic mass redistribution response in presence of GPR35 antagonist ML-145 by DMR assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 408.32, ALogP 2.97, HBA 7, HBD 2, PSA 144.25, QED 0.38
Compound (SMILES): NC(=O)C1CN(Cc2ccc(-c3ccccc3)cc2)c2ccccc2O1
InChIKey: PBNNXRGWLODOHO-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of His6-tagged/TEV fused SIRT3 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 344.41, ALogP 3.61, HBA 3, HBD 1, PSA 55.56, QED 0.79
Compound (SMILES): C[C@@H](C[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)ccc3F)ccc2O1)C(=O)O
InChIKey: YZHKXNOTUMKJLP-KSSFIOAISA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR-gamma expressed in HEK293 cells assessed as transcriptional activity in presence of ursolic acid by Gal4-luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 541.49, ALogP 5.72, HBA 4, HBD 1, PSA 83.91, QED 0.4
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1ccc(F)c(c1)-c1ccnc3ccc-2cc13
InChIKey: SQTOTPOPSLTYPN-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 540.58, ALogP 5.16, HBA 6, HBD 2, PSA 110.28, QED 0.3
Compound (SMILES): O=C(O)CC[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cccc(OC(F)F)c3)ccc2O1
InChIKey: UZTBXPPLLTXTNE-IBGZPJMESA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR-gamma expressed in HEK293 cells assessed as transcriptional activity in presence of ursolic acid by Gal4-luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 557.49, ALogP 5.79, HBA 5, HBD 1, PSA 93.14, QED 0.35
Compound (SMILES): N#Cc1ccc(Nc2nccc(N(CCF)c3c(F)cc(-c4ccc(C#N)cc4)cc3F)n2)cc1
InChIKey: VCLRPWMDZWIKBH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 p66/p51 reverse transcriptase Y181C mutant incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: EC50 = 52.7 nM (pChEMBL 7.28000020980835)
Descriptors: MW 470.46, ALogP 6.02, HBA 6, HBD 1, PSA 88.63, QED 0.36
Compound (SMILES): CN(C)CCCC[C@@H]1NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@@H]2C[C@@H](c3ccccc3)CN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)CSCCNC(=O)[C@H](Cc2ccc(-c3ccc(C(N)=O)cc3)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]2CC(F)(F)CN2C1=O
InChIKey: FAQPVJFPFBSWKT-ITRLQRRMSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human NNMT expressed in HEK293 cells assessed as reduction in 1-methyl-nicotinamide formation measured after 24 hrs by RapidFire Mass spectroscopy
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 1293.59
Compound (SMILES): C[C@H]1CN(C(=O)CC[C@@]2(C)NC(=O)NC2=O)CCN1c1ccc(Cl)c(Cl)c1
InChIKey: UJRBIZNZOPPPEC-BBATYDOGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In Vitro Assay: MMP2: Protocol 2: The basis for the assay is the cleavage of the substrate 390 MMP FRET substrate I (Anaspec, Catalog n#: AS-27076) by human MMP2 (R&D SYSTEMS INC., Cat #902-MP).For the dose response (10 point), 4 μL of a dilution series of compound (2 mM highest concentration, 1/5 dilution in DMSO further diluted 1 in 10 in water, corresponding to a final highest concentration of 20 μM), is transferred to 384 well Fluotrac 200 plate (Greiner, cat #781076) and incubated at room temperature for 30 min with a 26 μL buffer solution (45 mM Tris pH 7.5, 9 mM CaCl2, 135 mM NaCl, 0.045% Brij35) containing MMP2 (0.03 ng/L) (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration).The reaction is initiated by adding to the assay plate 390 MMP FRET substrate I (10 μL, 2.5 μM, Anaspec) in the same buffer.Finally, the fluorescence is read on the Envision (Perkin Elmer) after an incubation of 30 min at room temperature (Excitation 485 nm, Emission 530).
Measurement: IC50 = 2053 nM (pChEMBL 5.690000057220459)
Descriptors: MW 413.31, ALogP 2.41, HBA 4, HBD 2, PSA 81.75, QED 0.74
Compound (SMILES): Cc1cc(CNC(=O)c2nc3ccc(F)c(OCCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)ccc1F
InChIKey: LPFPFDQDMXPEAH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP-2 incubated for 30 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 493.47, ALogP 3.76, HBA 5, HBD 3, PSA 121.38, QED 0.34
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)Nc3cccc(CF)c3)cc2)ncn1
InChIKey: YOTYCNYCVNOPGO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin)
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 367.38, ALogP 4.42, HBA 5, HBD 3, PSA 88.17, QED 0.6
Compound (SMILES): C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(N)c(Cl)cc(Cl)c4F)c(Cl)cc23)CC1
InChIKey: IBNSEKBMYPAXNN-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in ERK phosphorylation incubated for 2 hrs by HTRF assay
Measurement: IC50 = 10.36 nM (pChEMBL 7.989999771118164)
Descriptors: MW 654.96, ALogP 6.27, HBA 8, HBD 1, PSA 121.14, QED 0.15
Compound (SMILES): Clc1ccccc1-c1n[nH]cc1N1CCNCC1
InChIKey: GOIXEVXDQZBSIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Antagonist activity at human 5-HT7 receptor expressed in HEK293 cells assessed as reduction in cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 1177 nM (pChEMBL 5.929999828338623)
Descriptors: MW 262.74, ALogP 2.14, HBA 3, HBD 2, PSA 43.95, QED 0.87
Compound (SMILES): N[C@@H](CC(=O)O)Cn1nnc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIKey: VSQILWJHLPJYGP-ZDUSSCGKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from recombinant human ERG stably expressed in HEK293 cell membranes measured after 90 mins by microbeta liquid scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.8, ALogP 2.59, HBA 7, HBD 2, PSA 116.15, QED 0.65
Compound (SMILES): CN(CCC=C1c2ccccc2CCc2ccccc21)C(CCN)C(=O)NCc1ccccc1Cl
InChIKey: JPAMFFFLVIJEBI-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 488.08, ALogP 5.23, HBA 3, HBD 2, PSA 58.36, QED 0.43
Compound (SMILES): COCCOc1cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)nn2)cc(Cl)n1
InChIKey: LIRIXOFWLZNCEA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at recombinant human S1P2 receptor in HFL1 cells assessed as inhibition of EC80 S1P-induced IL8 release incubated for 16 to 24 hrs in absence of HSA by ELISA
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 499.88, ALogP 3.6, HBA 8, HBD 2, PSA 116.08, QED 0.36
Compound (SMILES): NC(=O)c1cccc(NC(=O)[C@@H](NC(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)c2ccc(OCc3ccccc3)cc2)c1
InChIKey: RNJZSKJJNTVURL-YTTGMZPUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 639.63, ALogP 7.29, HBA 5, HBD 3, PSA 119.75, QED 0.14
Compound (SMILES): CC[C@H]1CN2CCc3c([nH]c4cccc(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: LELBFTMXCIIKKX-CYSPOEIOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]LSD from human recombinant 5-HT2C receptor expressed in HEK cells by radioligand completion assay relative to control
Measurement: Ki = 5430 nM (pChEMBL 5.260000228881836)
Descriptors: MW 398.5, ALogP 3.83, HBA 5, HBD 1, PSA 63.79, QED 0.47
Compound (SMILES): Cc1cc(/C=C2\Oc3cc(OCC4CC4)ccc3C2=O)cc(C)c1OCC(=O)O
InChIKey: YINSSTHMVMHBLE-UKWGHVSLSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in human HEK293 cells incubated for 18 hrs by Renilla/Firefly dual-luciferase reporter assay
Measurement: EC50 = 1523 nM (pChEMBL 5.820000171661377)
Descriptors: MW 394.42, ALogP 4.17, HBA 5, HBD 1, PSA 82.06, QED 0.71
Compound (SMILES): Cn1cc(-c2nc3c(-c4ccc5c(c4)CCC[C@H]5NC(=O)c4nc(C(C)(C)C)no4)ccnc3[nH]2)cn1
InChIKey: GAVDTIOVHBDWGP-HXUWFJFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 496.58, ALogP 4.51, HBA 8, HBD 2, PSA 127.41, QED 0.37
Compound (SMILES): CC(Sc1nc2nn(CC3COC3)cc2c(=O)n1-c1ccccc1)c1ccccc1
InChIKey: ZHWBDDUSPUZMGD-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of human ALDH1A3 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 418.52, ALogP 4.08, HBA 7, HBD 0, PSA 61.94, QED 0.35
Compound (SMILES): Nc1cc(Cc2ccn(-c3ccccc3)n2)c2nn[nH]c2n1
InChIKey: XPNHWYKGUBGPBP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 (unknown origin) measured at 30 mins
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 291.32, ALogP 1.71, HBA 6, HBD 2, PSA 98.3, QED 0.6
Compound (SMILES): Nc1nc(Cl)c2nc(N)n(Cc3ccc(Br)cc3F)c2n1
InChIKey: WYIGGXPFUUJVBY-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Inhibition of PU-H71-FITC3 binding to recombinant N-terminal Grp94 (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 3444 nM (pChEMBL 5.460000038146973)
Descriptors: MW 371.6, ALogP 2.59, HBA 6, HBD 2, PSA 95.64, QED 0.68
Compound (SMILES): [2H]C([2H])([2H])c1nnn(C)c1-c1cnc2c3cc(F)c(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIKey: UJARZGSRRXPOTK-GNUZTRDVSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of BRD2 (unknown origin)
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 513.62, ALogP 5.68, HBA 7, HBD 1, PSA 77.99, QED 0.33
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc([C@H]2C[C@@H]2NC(=O)OC(C)(C)C)cc1
InChIKey: NYGNRKAPDFSEJK-CVEARBPZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) using benzylamine as substrate preincubated for 20 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 655.1 nM (pChEMBL 6.179999828338623)
Descriptors: MW 368.5, ALogP 3.1, HBA 4, HBD 1, PSA 75.71, QED 0.84
Compound (SMILES): Cl.O=C(NO)c1ccc(CN2c3ccccc3Sc3ccccc32)nc1
InChIKey: PCGYBRQMPFDGRF-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10 using fluorogenic substrate incubated for 1 hrs by fluorescence plate reader assay
Measurement: IC50 = 8634 nM (pChEMBL 5.059999942779541)
Descriptors: MW 349.42, ALogP 4, HBA 5, HBD 2, PSA 65.46, QED 0.55
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3c(c2)C2CCC3C2)[nH]1
InChIKey: FVFNHWHRPHDXJO-WXQFCLCJSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 516.73, ALogP 6.26, HBA 4, HBD 2, PSA 78.09, QED 0.35
Compound (SMILES): CNC(=O)c1cc(-n2ncc3cc(Nc4c(F)cccc4Cl)c(C)nc32)cs1
InChIKey: BQHWGFRFUSNBMX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 415.88, ALogP 4.69, HBA 6, HBD 2, PSA 71.84, QED 0.51
Compound (SMILES): c1n[nH]cc1-c1nc2ccc3[nH]ncc3c2c2c1CCCC2
InChIKey: VAGPVIGSUDIGHA-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of F-c-di-GMP from human STING expressed in Escherichia coli Rosetta 2(pLysS) cells at 20 uM incubated for 5 mins by fluorescence polarization assay
Measurement: IC50 = 10650 nM (pChEMBL 4.96999979019165)
Descriptors: MW 289.34, ALogP 3.38, HBA 3, HBD 2, PSA 70.25, QED 0.56
Compound (SMILES): O=C(O)CCCO/N=C1C(=C2/C(=O)Nc3ccccc32)/Nc2ccccc2/1
InChIKey: FCWICHXUWNYHMX-LCLDVOFVSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of C-terminal His-tagged recombinant human HDAC3 (1 to 428 residues)/N-terminal GST-tagged recombinant human NCoR2 (395 to 489 residues) co-expressed in baculovirus infected Sf9 cells measured after 30 mins by fluorescence microplate reader assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 363.37, ALogP 3.06, HBA 5, HBD 3, PSA 100.02, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc(CCCCN2CCN(c3ccccn3)CC2)cc1
InChIKey: KQZXADGECOXBKU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 352.48, ALogP 3.18, HBA 4, HBD 1, PSA 48.47, QED 0.78
Compound (SMILES): NC(=O)c1ccc2c(c1)N(Cc1ccc(/C=C/C(=O)NO)cc1)c1ccccc1S2
InChIKey: ZPGFFUPJVVYKGI-FMIVXFBMSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of C-terminal His-tagged human HDAC9 (604 to 1066 residues) expressed in baculovirus-infected Sf9 cells using Boc Lys(TFA)-AMC as substrate preincubated for 5 mins followed by substrate addition and further incubated for 30 mins by fluorogenic assay
Measurement: IC50 = 8270 nM (pChEMBL 5.079999923706055)
Descriptors: MW 417.49, ALogP 4.11, HBA 5, HBD 3, PSA 95.66, QED 0.33
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2ccc3c(=O)n(CC)ccc3c2)[nH]1
InChIKey: YQLXDOKERMDPOT-IZLXSDGUSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 < 1.5 nM (pChEMBL 8.824000358581543)
Descriptors: MW 559.76, ALogP 5.62, HBA 6, HBD 2, PSA 100.09, QED 0.26
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCCCCCCCn2ccc4cc(ccc4c2=O)-c2cnc1[nH]2)CC3
InChIKey: NHFNZFBCEYQJMW-ZWXJPIIXSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 613.85, ALogP 6.93, HBA 6, HBD 2, PSA 100.09, QED 0.28
Compound (SMILES): Cc1ccncc1-c1ccc2nc(NC(=O)C3CC3(F)F)sc2c1
InChIKey: UDGIEQXDGLYLDV-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant human c-Kit assessed as luminescence using poly (4:1 Glu, Tyr) peptide as substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 = 5799.98 nM (pChEMBL 5.239999771118164)
Descriptors: MW 345.37, ALogP 4.26, HBA 4, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): CC(Oc1cc(Cl)cc(Cl)c1)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: QNJWSDSFSUZCCQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7R expressed in human HEK293 cells incubated for 1 hr by microbeta counting method
Measurement: Ki = 9398 nM (pChEMBL 5.03000020980835)
Descriptors: MW 383.28, ALogP 2.65, HBA 7, HBD 1, PSA 80.4, QED 0.87
Compound (SMILES): CC(C)(O)COC(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: HOFFDFUNCSMWOE-YZUZCNPQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: General RORgamma Gal4 Reporter Assay: Inverse agonist activity of potential ligands to RORγ was measured by inhibition of luminescence in a Gal4-luciferase reporter assay in Jurkat cells.Jurkat cells stably over-expressing the RORγ receptor, Jurkat pEx/Gal/hRORγ CLBD/HYG pG5luc/blast, were plated at a concentration of 10,000 cells/well in a 384-well solid white cell culture plate (Perkin Elmer #6007899) in assay buffer RPMI 1640 (Gibco 11875-085 1L) containing 0.1% BSA, 100×HEPES (Gibco 15360-080), 100 mM sodium pyruvate (Gibco 11360-040), 50 mg/mL Hygromycin B (Invitrogen 10687-010) and 10 mg/mL blasticidin (Invitrogen R210-01). 100 nL of test compound in a 3-fold serial dilution, with final concentrations ranging from 40 μM to 0.67 nM, were added to the cells which were then incubated overnight.The following day, cells were lysed with 10 μL of Steady-Glo Luciferase Assay System (Promega Cat. No. EZ550), and analyzed immediately. IC50 values were determined. The IC50 value is defined as the concentration of test compound needed to reduce luciferase activity by 50% and is calculated using the four parameter logistic equation to fit the normalized data.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 629.57, ALogP 6.01, HBA 5, HBD 2, PSA 92.7, QED 0.3
Compound (SMILES): COc1ccn(-c2ccc(N3CCN(CCCCc4c[nH]c5ccc(C#N)cc45)CC3)cc2)c(=O)c1
InChIKey: GXEARDQPESRWIT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Human 5-HT1A Receptor Binding Assay: Human HEK-293 cell homogenates (36 μg protein) were incubated at 22° C. for 60 minutes with 0.3 nM [3H]8-0H-DPAT (Perkin-Elmer) in the absence or presence of the test compound in a buffer solution containing 50 mM Tris-HCl (pH 7.4), 10 mM MgSO4, 0.5 mM EDTA and 2 μg/ml aprotinine.The non-specific binding value was determined by incubating the same mixture in the presence of 10 μM 8-OH-DPAT, which was used as the standard reference compound and tested in each experiment at several concentrations to obtain a competition curve.Following the incubation, the samples were filtered rapidly under vacuum through glass fiber filter (GF/B, Packard) presoaked with 0.3% PEI and rinsed several times with ice-cold 50 mM Tris-HCl using a 96-sample cell harvester (Unifilter, Packard). The filters were dried and the retained radioactivity was measured in a scintillation counter (Topcount, Packard) using a scintillation cocktail (Microscint 0, Packard). The experimental results were expressed as a percent inhibition of the control radioligand specific binding.Data AnalysisBinding assay of [3H] 8-OH-DPAT (0.3 nM) with 5-HT1A receptor in human HEK-293 cell was tested by scintillation proximity assay of membrane. The test compounds were required to be tested at least three times in the case of the concentration thereof being greater than 6 log, and the obtained data were subjected to a nonlinear regression analysis via a curve of Hill equation, to obtain IC50 value, and then calculated by ChengPrusoff equation to obtain Ki value, and Ki was the inhibition constant.
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 481.6, ALogP 4.34, HBA 6, HBD 1, PSA 77.29, QED 0.38
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: FIDNROXWZXYOPU-LRMVCSOMSA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Antagonist activity at human glycine receptor subunit alpha-1beta expressed in human tsA201 cells assessed as reduction in glycine-induced response incubated for 30 mins by fluorescence-based FLIPR membrane potential blue assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 837.03, ALogP 5.42, HBA 8, HBD 2, PSA 123.76, QED 0.25
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCOCCn4cc(CN(CCO)Cc5ccccc5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: ITPZKJDGQFUXAL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in human LCC6MDR cells assessed as reversal of paclitaxel resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 308.5 nM (pChEMBL 6.510000228881836)
Descriptors: MW 748.83, ALogP 5.52, HBA 13, HBD 1, PSA 147.61, QED 0.07
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CN(C(=O)CN3CCOCC3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: VTXUNTHLMBMYAD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Mus musculus
UniProt: Q00993
Assay: Inhibition of Axl in mouse BaF3 cells
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 647.64, ALogP 2.87, HBA 11, HBD 1, PSA 140.89, QED 0.31
Compound (SMILES): Cc1ccc(Oc2cc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)ccc2F)cc1
InChIKey: ALDKACGJYHWHBX-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of recombinant human LDHB using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 636.7, ALogP 6.26, HBA 8, HBD 2, PSA 137.4, QED 0.18
Compound (SMILES): Cc1ccc(S(=O)(=O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: RLWRFUMOJYUGIT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 368.44, ALogP 1.05, HBA 5, HBD 2, PSA 123.4, QED 0.82
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: YBLRPEOUHPOIDR-KRFMAMIKSA-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 incubated for 2 hrs by cAMP Alpha-screen assay based Schild analysis
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 958.64, ALogP 2.78, HBA 6, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): COc1ccc(C(OCCN2CCC[C@H](C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(-c3ccc(C=O)cc3)cc2)cc1
InChIKey: LYIWIJHEVXYKGQ-LJAQVGFWSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 579.69, ALogP 6.29, HBA 6, HBD 1, PSA 85.3, QED 0.16
Compound (SMILES): CC(C)(O)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cc1)[C@@]2(OCC1(CO)CC1)c1ccc(Cl)cc1
InChIKey: KWVOGOFTJBHEAY-GDLZYMKVSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding Assay (ELISA): The ELISA assay was performed in streptavidin coated plates which were preincubated with 200 ul per well of 1 μg ml−1 biotinylated IP3 peptide. The plates were ready to use for MDM2 binding after washing the plate with PBS.Compounds and control solutions in DMSO aliquoted in 96-well plates were pre-incubated in a final 2.5-5% (v/v) DMSO concentration at room temperature (for example 20C.) for 20 min with 190 ul aliquots of optimized concentrations of in vitro translated MDM2, before transfer of the MDM2-compound mixture to the b-IP3 streptavidin plates, and incubation at 4C. for 90 min. After washing three times with PBS to remove unbound MDM2, each well was incubated at 20C. for 1 hour with a TBS-Tween (50 mM Tris pH7.5; 150 mM NaCl; 0.05% Tween 20 nonionic detergent) buffered solution of primary mouse monoclonal anti-MDM2 antibody (Ab-5, Calbiochem, used at a 1/10000 or 1/200 dilution depending on the antibody stock solution used), then washed three times with TBS-Tween before incubation for 45 mins at 20C. with a TBS-Tween buffered solution of a goat-anti-mouse horseradish peroxidase (HRP) conjugated secondary antibody (used at 1/20000 or 1/2000 depending on the antibody stock solution). The unbound secondary antibody was removed by washing three times with TBS-Tween. The bound HRP activity was measured by enhanced chemiluminesence (ECL, Amersham Biosciences) using the oxidation of the diacylhydrazide substrate, luminol, to generate a quantifiable light signal. The percentage of MDM2 inhibition at a given concentration is calculated as the [1−(RLU detected in the compound treated sample−RLU negative DMSO control)÷(RLU of DMSO positive and negative controls)]x100 or as the (RLU detected in the compound treated sample ÷ RLU of DMSO controls)x100.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 526.46, ALogP 5.87, HBA 4, HBD 2, PSA 70, QED 0.39
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NC[C@H]1CCN(C1)c1ncnc3c(C)c-2sc13
InChIKey: NOKZPPHIBFZGNL-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using ARKRRRHPSGPPTA as substrate measured after 1.5 hrs by ADP hunter plus assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 536.64, ALogP 3.44, HBA 9, HBD 2, PSA 126.41, QED 0.38
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@@H](O)CNCc1ccccc1)C(c1ccccc1)c1ccccc1
InChIKey: PRXGHCUDNWBFEE-VMPREFPWSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2 expressed in HEK293 cell line assessed as reduction in [3H]GABA uptake incubated for 10 mins
Measurement: IC50 = 34670 nM (pChEMBL 4.460000038146973)
Descriptors: MW 464.61, ALogP 4.7, HBA 3, HBD 3, PSA 61.36, QED 0.3
Compound (SMILES): Cc1cc(OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)nc(N2CCN(Cc3ccccc3)CC2)n1
InChIKey: JQWQTZWAEBOUFZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 measured by stopped flow CO2 hydrase assay
Measurement: Ki = 41.1 nM (pChEMBL 7.389999866485596)
Descriptors: MW 520.62, ALogP 1.91, HBA 10, HBD 1, PSA 132.36, QED 0.37
Compound (SMILES): CO[C@H]1CC[C@H](c2nnc3cnc4ccc(-c5cncc(C(F)F)c5)cc4n32)CC1
InChIKey: JPOWZUHXAXNZNE-WJYNOGRTSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of full-length N-terminal FLAG-tagged human ATM expressed in HEK293-6E cells using biotin-PEG2-SVEPPLSQETFSD as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins in presence of ATP by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 409.44, ALogP 4.95, HBA 6, HBD 0, PSA 65.2, QED 0.48
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CN(C(=O)CCN3CCCC3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: MCRHIHOQPHSEMM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Mus musculus
UniProt: Q00993
Assay: Inhibition of Axl in mouse BaF3 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 645.67, ALogP 4.02, HBA 10, HBD 1, PSA 131.66, QED 0.29
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=O)NNC)[C@H]1NC(C)=O
InChIKey: VDPOHMWXIJQLRS-BFHYXJOUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: Q2LFS1
Assay: Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1) Neuraminidase H274Y mutant using MUNANA as substrate preincubated for 5 to 15 mins followed by substrate addition and measured after 30 mins by fluorescence spectrophotometric method
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 356.42, ALogP 0.28, HBA 5, HBD 5, PSA 128.79, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccccc1NC(=O)Nc1cc2cc(Br)ccc2o1
InChIKey: DHDPKDJHUFNFIA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by stopped- flow CO2 hydration assay
Measurement: Ki = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 410.25, ALogP 3.49, HBA 4, HBD 3, PSA 114.43, QED 0.61
Compound (SMILES): CCOc1cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)nn2)cc(C#N)n1
InChIKey: LYLGAZUVNSZMQC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at recombinant human S1P2 receptor expressed in human CHO cells assessed as EC80 S1P-induced activation incubated for 4 hrs in presence of [35S]GTPgammaS by Topcount reader
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 460.42, ALogP 3.19, HBA 8, HBD 2, PSA 130.64, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC(C(N)=O)Oc3ccccc32)cc1
InChIKey: YUBBAHMLRPLALY-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of His6-tagged/TEV fused SIRT3 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 332.38, ALogP 1.44, HBA 4, HBD 1, PSA 89.7, QED 0.92
Compound (SMILES): CC(=O)NCCC(C(=O)NCc1ccc(C)cc1)N(C)CCC=C1c2ccccc2CCc2ccccc21
InChIKey: YGMLLFAUADCZIB-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 509.69, ALogP 5.06, HBA 3, HBD 2, PSA 61.44, QED 0.4
Compound (SMILES): Cc1ccn(-c2ccc(N3CCN(CCCc4c[nH]c5ccc(C#N)cc45)CC3)cc2)c(=O)c1
InChIKey: ZFSJIUXITMYVHZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Human 5-HT1A Receptor Binding Assay: Human HEK-293 cell homogenates (36 μg protein) were incubated at 22° C. for 60 minutes with 0.3 nM [3H]8-0H-DPAT (Perkin-Elmer) in the absence or presence of the test compound in a buffer solution containing 50 mM Tris-HCl (pH 7.4), 10 mM MgSO4, 0.5 mM EDTA and 2 μg/ml aprotinine.The non-specific binding value was determined by incubating the same mixture in the presence of 10 μM 8-OH-DPAT, which was used as the standard reference compound and tested in each experiment at several concentrations to obtain a competition curve.Following the incubation, the samples were filtered rapidly under vacuum through glass fiber filter (GF/B, Packard) presoaked with 0.3% PEI and rinsed several times with ice-cold 50 mM Tris-HCl using a 96-sample cell harvester (Unifilter, Packard). The filters were dried and the retained radioactivity was measured in a scintillation counter (Topcount, Packard) using a scintillation cocktail (Microscint 0, Packard). The experimental results were expressed as a percent inhibition of the control radioligand specific binding.Data AnalysisBinding assay of [3H] 8-OH-DPAT (0.3 nM) with 5-HT1A receptor in human HEK-293 cell was tested by scintillation proximity assay of membrane. The test compounds were required to be tested at least three times in the case of the concentration thereof being greater than 6 log, and the obtained data were subjected to a nonlinear regression analysis via a curve of Hill equation, to obtain IC50 value, and then calculated by ChengPrusoff equation to obtain Ki value, and Ki was the inhibition constant.
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 451.57, ALogP 4.25, HBA 5, HBD 1, PSA 68.06, QED 0.48
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NCC(=O)NC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: QDLLMJYKJXHXIA-XNWXRBIGSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from human muscarinic M4 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 676.78, ALogP -0.11, HBA 9, HBD 8, PSA 230.95, QED 0.08
Compound (SMILES): CCOC(=O)c1cnc(CCc2c[nH]c3ccccc23)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: QTVOPLNICFPHFV-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate incubated for 1 hr in presence of 400 uM NAD+ by fluorescence based analysis
Measurement: IC50 = 5470 nM (pChEMBL 5.260000228881836)
Descriptors: MW 498.61, ALogP 2.66, HBA 7, HBD 5, PSA 141.26, QED 0.14
Compound (SMILES): Cc1cc2c(-c3cncc(CO)c3)cnc(NC3CCN(CCCN)CC3)c2[nH]c1=O
InChIKey: WQPQQRVHJTZSFA-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Inhibition of ATAD2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 422.53, ALogP 2.01, HBA 7, HBD 4, PSA 120.16, QED 0.46
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(O[C@H]3CCN(C(=O)C4CC(F)(F)C4)C3)ncnc21
InChIKey: CZAOLJRNHMCVOG-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as reduction in anti-CD79b antibody-induced CD69 expression preincubated for 60 mins followed by anti-CD79b antibody stimulation and measured after 3 hrs by FACS analysis
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 443.46, ALogP 2.64, HBA 8, HBD 0, PSA 98.92, QED 0.6
Compound (SMILES): CS(=O)(=O)c1nccc(-c2c(-c3cccc(OCc4ccccc4)c3)nc3sccn23)n1
InChIKey: DQOWVAQFOQHAFL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 8353 nM (pChEMBL 5.079999923706055)
Descriptors: MW 462.56, ALogP 4.5, HBA 8, HBD 0, PSA 86.45, QED 0.35
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C(O)c3cccc(Cl)c3)cs2)C[C@@H]1O
InChIKey: PLMYHNPIXAICML-MIYFUGHMSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 539.04, ALogP 2.28, HBA 10, HBD 4, PSA 164.73, QED 0.3
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(N[C@@H](CO)c4ccc(F)cc4)n3)cc12
InChIKey: RASWQTYRURGDRW-IBGZPJMESA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 363.4, ALogP 3.61, HBA 5, HBD 3, PSA 86.72, QED 0.5
Compound (SMILES): NS(=O)(=O)c1cc2cc(O)ccc2oc1=O
InChIKey: DXLUEFNTOMBIKE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 66.4 nM (pChEMBL 7.179999828338623)
Descriptors: MW 241.22, ALogP 0.15, HBA 5, HBD 2, PSA 110.6, QED 0.69
Compound (SMILES): CCC(Oc1cc(Cl)ccc1Cl)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: VHYWETKTNNZSJF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7R expressed in human HEK293 cells incubated for 1 hr by microbeta counting method
Measurement: Ki = 8592 nM (pChEMBL 5.070000171661377)
Descriptors: MW 397.31, ALogP 3.04, HBA 7, HBD 1, PSA 80.4, QED 0.83
Compound (SMILES): O=C(O)c1ccc(CN2CCC[C@H](O[C@H](CO)c3cc(Cl)cc(Cl)c3)[C@@H]2c2ccccc2)cc1
InChIKey: IGWIUKYUKCCQNT-NXCFDTQHSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Activation of PKG1alpha (unknown origin) in human HEK293 cellls assessed as VSAP phosphorylation at Ser 239 incubated for 3 hrs by HTRF assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 500.42, ALogP 6.15, HBA 4, HBD 2, PSA 70, QED 0.39
Compound (SMILES): NS(=O)(=O)c1cc2cccc(F)c2oc1=O
InChIKey: JZQNKNFGWYUVLM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 41.1 nM (pChEMBL 7.389999866485596)
Descriptors: MW 243.21, ALogP 0.58, HBA 4, HBD 1, PSA 90.37, QED 0.74
Compound (SMILES): CC12CC3CC(C)(C1)CC(NCc1ccc(NCc4ccc(C(=O)NO)cc4)cc1)(C3)C2
InChIKey: OYYLVIRWYJWNIM-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using [RHKK(Ac)] fluorogenic substrate
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 433.6, ALogP 5.26, HBA 4, HBD 4, PSA 73.39, QED 0.36