lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccccc1)N1CCN(c2cccc3[nH]ccc23)CC1
InChIKey: CJJQNBMJSWSHIN-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.38, ALogP 3.13, HBA 2, HBD 1, PSA 39.34, QED 0.79
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1c(O)nnn1Cc1ccc(OC(F)(F)F)cc1
InChIKey: UOVUCZJYIVHOBC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant N-terminal GST-tagged human AKR1C3 expressed in Escherichia coli BL21 (DE) Codon Plus RP cells using S-tetralol as substrate in presence of NADP+ by fluorimetric analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 446.31, ALogP 4.2, HBA 6, HBD 2, PSA 89.27, QED 0.57
Compound (SMILES): C[C@@H](Nc1nc(Nc2ccc(F)c(Cl)c2)nc2c(CC3CNC3)cccc12)C1CC1
InChIKey: HXAYGLHLAFKIJD-CYBMUJFWSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of SOS1 in human HeLa cells assessed as increase in RAS-GTP levels after 30 mins by pull-down assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 425.94, ALogP 5.14, HBA 5, HBD 3, PSA 61.87, QED 0.49
Compound (SMILES): CC(=O)C1=C(O)C=C2Oc3c4c(c(C)c(O)c3[C@@]2(C)C1=O)O/C(=C\c1ccoc1)C4=O
InChIKey: OYNFNAOAJZSRKL-QFMGALCDSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant Tdp1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 55 secs for 8 mins by fluorimetric assay
Measurement: IC50 = 6730 nM (pChEMBL 5.170000076293945)
Descriptors: MW 420.37, ALogP 3.43, HBA 8, HBD 2, PSA 123.27, QED 0.56
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCCSc1nc2ccccc2o1
InChIKey: NVIFQOVKIUPKIM-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of ACAT1 in mouse J774 cells assessed as reduction in esterified cholesterol accumulation after 18 hrs in presence of 25-hydroxycholesterol
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 438.64, ALogP 7.76, HBA 4, HBD 1, PSA 55.13, QED 0.25
Compound (SMILES): Cc1sc(-c2ccc(Cl)cc2)nc1OCCN1CCCCC1
InChIKey: BCPCBDOSAIVECI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cell membranes
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 336.89, ALogP 4.64, HBA 4, HBD 0, PSA 25.36, QED 0.8
Compound (SMILES): O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)OCc1cc(-c2ccccc2)n(-c2ccccc2)n1
InChIKey: PBCKSHGYUXWIID-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) using arachidonic acid as substrate pretreated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 32930 nM (pChEMBL 4.480000019073486)
Descriptors: MW 544.56, ALogP 6.14, HBA 8, HBD 1, PSA 103.79, QED 0.23
Compound (SMILES): CCCCCCCCCCCCCCCCCCCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: RKECNYHTLUSAMC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as inhibition of LPC-induced Ca2+ levels preincubated for 5 mins followed by agonist addition by Fuo-4-AM based spectrofluorimetry
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 447.7, ALogP 8.06, HBA 3, HBD 2, PSA 58.56, QED 0.19
Compound (SMILES): Cn1cc(-c2nn(C3CCCN(C(=O)CC#N)C3)c3ncnc(N)c23)cn1
InChIKey: YWWXLTSAEJWODX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 catalytic domain expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 = 32.3 nM (pChEMBL 7.489999771118164)
Descriptors: MW 365.4, ALogP 0.89, HBA 9, HBD 1, PSA 131.54, QED 0.73
Compound (SMILES): Cc1sc(-c2cccc(Cl)c2)nc1OCCCN1CCCC1
InChIKey: PLYDZMDYXYUJJW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cell membranes
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 336.89, ALogP 4.64, HBA 4, HBD 0, PSA 25.36, QED 0.72
Compound (SMILES): COC[C@H](NC(=O)c1cc(Cl)ccc1Cl)C(=O)N[C@@H](CC(C)C)B1OCCNCCO1
InChIKey: SOGYIICGUUSWIE-ROUUACIJSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human 20S proteasome
Measurement: IC50 = 1442 nM (pChEMBL 5.840000152587891)
Descriptors: MW 474.19
Compound (SMILES): Oc1ccc(-c2nc(Cl)c(-c3ccccc3)c(Oc3ccc(OCCN4CCCC4)cc3)n2)cc1
InChIKey: HWRKYJBCLUXFOY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 Green from full length human ER-alpha expressed in insect cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 487.99, ALogP 6.44, HBA 6, HBD 1, PSA 67.71, QED 0.29
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(CCC(=O)NO)cc3)c2c1
InChIKey: YOWRWYJROPLCDP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-peptide as substrate pretreated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 80.8 nM (pChEMBL 7.090000152587891)
Descriptors: MW 421.88, ALogP 5.23, HBA 5, HBD 3, PSA 83.48, QED 0.23
Compound (SMILES): O=S(=O)(Nc1c(N2CCCC2)ccc2ncccc12)c1ccc(Br)cc1
InChIKey: RIGOAWCYGFMCQJ-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using [3H]-myristoyl-coA/biotinylated CAP5.5 as substrate after 15 mins by scintillation proximity assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 432.34, ALogP 4.4, HBA 4, HBD 1, PSA 62.3, QED 0.66
Compound (SMILES): O=C(O)Cc1ccc(NC(=O)c2ccc3ccccc3c2)cc1
InChIKey: JAXLYFMPMURDJD-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at full length human FXR expressed in HeLa cells co-expressing BSEP-pGL3/pSG5-hRXR assessed as inhibition of GW4064-induced receptor activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 305.33, ALogP 3.72, HBA 2, HBD 2, PSA 66.4, QED 0.77
Compound (SMILES): O=C1c2ncccc2C(=O)c2c1c(C(=O)O)c1ccccn21
InChIKey: QUDWWNGZNHQMKG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in N'-formlylkynurenine formation using D-Tryptophan as substrate in presence of aspartate and methylene blue
Measurement: IC50 = 1192 nM (pChEMBL 5.920000076293945)
Descriptors: MW 292.25, ALogP 1.81, HBA 5, HBD 1, PSA 88.74, QED 0.58
Compound (SMILES): COc1ccc(-c2nc(Cl)c(-c3ccccc3)c(Nc3ccc(NC(=O)CN4CCCC4)cc3)n2)cc1
InChIKey: INBWCZMHJMSKAB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using TK substrate after 1 hr by HTRF assay
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 514.03, ALogP 6.25, HBA 6, HBD 2, PSA 79.38, QED 0.27
Compound (SMILES): C=CC(=O)N1CCC(Cn2nc(-c3cnn(CCOC)c3)c3c(N)ncnc32)CC1
InChIKey: VCJOQEYPSYTQEK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 catalytic domain expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 = 324.3 nM (pChEMBL 6.489999771118164)
Descriptors: MW 410.48, ALogP 1.34, HBA 9, HBD 1, PSA 116.98, QED 0.58
Compound (SMILES): O=C(CCc1ccccc1)N1CCN(c2cccc3[nH]ccc23)CC1
InChIKey: DXSPLMYSXYEEIT-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.43, ALogP 3.45, HBA 2, HBD 1, PSA 39.34, QED 0.79
Compound (SMILES): COc1cccc(-c2nn3c(COc4ccnc5cc(OC)ccc45)nnc3s2)c1
InChIKey: XPKKOHJRSHNASB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged human c-MET preincubated for 20 mins followed by [33P]-ATP addition and measured after 2 hrs by Hot-Spot kinase assay
Measurement: IC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 419.47, ALogP 4, HBA 9, HBD 0, PSA 83.66, QED 0.41
Compound (SMILES): C=CC(=O)N(C)c1cccc(-c2ccc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)c1
InChIKey: JDYUDZBXVQYGPJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells assessed as reduction in intracellular calcium level incubated for 1 hr measured for 180 secs by FLIPR assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 427.5, ALogP 4.46, HBA 3, HBD 3, PSA 99.42, QED 0.41
Compound (SMILES): Cn1nc(OC2CCOCC2)c2ccc(Nc3n[nH]c4cccnc34)cc21
InChIKey: HZAPEUKZUCPGNJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium flux preincubated for 2.5 mins followed by glutamate addition by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 45.4 nM (pChEMBL 7.340000152587891)
Descriptors: MW 364.41, ALogP 3.15, HBA 7, HBD 2, PSA 89.88, QED 0.58
Compound (SMILES): O=C(O)[C@@H](Cc1ccc(-c2ccccc2)cc1)Oc1ccc(-c2ccccc2)cc1
InChIKey: DGMLYRGMJHVKNC-AREMUKBSSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-tagged human PPARalpha LBD expressed in human HepG2 cells after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 394.47, ALogP 6.1, HBA 2, HBD 1, PSA 46.53, QED 0.41
Compound (SMILES): Cc1ccc([C@H](CCN2[C@@H]3CC[C@H]2C[C@H](n2c(C)nnc2C(C)C)C3)NC(=O)C2CCC(F)(F)CC2)s1
InChIKey: KATSHVWAQGEVMD-KIHHCIJBSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of RANTES-induced calcium flux preincubated for 10 mins followed by RANTES addition by fluo-4AM-based fluorescence assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 533.73, ALogP 6.32, HBA 6, HBD 1, PSA 63.05, QED 0.43
Compound (SMILES): CCN(CC)CC(=O)Nc1ccc(Nc2nc(-c3ccc(OC)cc3)nc(Cl)c2-c2ccccc2)cc1
InChIKey: WPTAGVOPEXNARJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using TK substrate after 1 hr by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 516.05, ALogP 6.5, HBA 6, HBD 2, PSA 79.38, QED 0.23
Compound (SMILES): COc1ccc(-c2ccc3oc4ccc(=O)n(-c5ccc(NC(=O)CN(C)C)cc5)c4c3c2)cn1
InChIKey: GZKWBGXCMWTSEU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant full length human N-terminal His tagged BTK expressed in baculovirus infected Sf9 cells using poly (4:1 Glu, Tyr) as substrate after 60 mins by ADP-Glo assay
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 468.51, ALogP 4.31, HBA 7, HBD 1, PSA 89.6, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccc(-c3ccccc3)cc2)cc1)C(=O)NS(=O)(=O)c1ccccc1
InChIKey: FIFXTAZOBYNZDX-PMERELPUSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bid-BH3 peptide binding to Bcl-2 (unknown origin) after 3 hrs by fluorescence polarization method
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 586.71, ALogP 5.87, HBA 6, HBD 2, PSA 110.8, QED 0.24
Compound (SMILES): CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1C[C@@H](Nc1ncnc3c(Nc4ccc(C#N)cc4F)ncnc13)C2
InChIKey: IHSMGVVSQUZIDF-BJWYYQGGSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHOK1 cells assessed as cAMP accumulation after 1 hr by ultra LANCE assay
Measurement: EC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 490.54, ALogP 4.52, HBA 9, HBD 2, PSA 128.95, QED 0.54
Compound (SMILES): CC(C)CCN(C(=O)CCl)c1cc(C(=O)N2Cc3ccccc3C2)cc(C(F)(F)F)c1
InChIKey: HIEVJERUYCAHJM-UHFFFAOYSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of SAH-rhodamine binding to NNMT in human 786-O cell soluble proteomic lysate preincubated for 1 hr followed by SAH-rhodamine addition measured after 5 mins by Gel-based ABPP analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 452.9, ALogP 5.48, HBA 2, HBD 0, PSA 40.62, QED 0.54
Compound (SMILES): O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)OCc1cc(-c2ccc(Br)cc2)n(-c2ccccc2)n1
InChIKey: HWRUQCACPSERHA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) using arachidonic acid as substrate pretreated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 43200 nM (pChEMBL 4.369999885559082)
Descriptors: MW 623.46, ALogP 6.9, HBA 8, HBD 1, PSA 103.79, QED 0.18
Compound (SMILES): O=C(CCCCCNc1c(NCc2ccccc2)c(=O)c1=O)NO
InChIKey: SDBIJJUBWJHQNU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate after 2 hrs by fluorescence method
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 331.37, ALogP 1.37, HBA 6, HBD 4, PSA 107.53, QED 0.23
Compound (SMILES): O=C(N[C@@H](c1ccccn1)c1ncccc1C(F)(F)F)c1ccc2cccnc2c1
InChIKey: DHIYEBSGCJDNQX-FQEVSTJZSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4D5
Assay: Antagonist activity at mouse TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced intracellular calcium levels preincubated for 2.5 mins followed by icilin addition by CCD-camera-based FLASH luminometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.38, ALogP 4.56, HBA 4, HBD 1, PSA 67.77, QED 0.54
Compound (SMILES): CC(O)c1cccc(Nc2nc(NCc3ccco3)c3ccccc3n2)c1
InChIKey: VUBFROKUEHITHK-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of SOS1 in human HeLa cells assessed as increase in RAS-GTP levels after 30 mins by pull-down assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.42, ALogP 4.63, HBA 6, HBD 3, PSA 83.21, QED 0.46
Compound (SMILES): CCn1nc(C#Cc2cccc3cc(-c4cccc(C(F)(F)F)c4)ncc23)c2c(N)ncnc21
InChIKey: CLVFHIUJCJCESW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human A375 cells assessed as reduction in cell proliferation incubated for 96 hrs by MTT assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.45, ALogP 5.06, HBA 6, HBD 1, PSA 82.51, QED 0.37
Compound (SMILES): COCCn1cc(-c2nn(CC3CCN(C#N)CC3)c3ncnc(N)c23)cn1
InChIKey: OFOXNMBUEMXCGN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 catalytic domain expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 381.44, ALogP 1.11, HBA 10, HBD 1, PSA 123.7, QED 0.63
Compound (SMILES): CC(C)NC(=O)Nc1ccc(CCNC[C@H](O)COc2cccc3[nH]ccc23)cc1
InChIKey: YUWZQIAVNWRLLK-IBGZPJMESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Antagonist activity at human beta3 adrenergic receptor expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of isoproterenol-induced intercellular calcium mobilization pre-incubated for 10 mins before isoproterenol addition by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 1.029 nM (pChEMBL 8.989999771118164)
Descriptors: MW 410.52, ALogP 3.27, HBA 4, HBD 5, PSA 98.41, QED 0.33
Compound (SMILES): Cc1cccc(Nc2c(NCCCCCC(=O)NO)c(=O)c2=O)c1
InChIKey: QPRMJIGRENUBKT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate after 2 hrs by fluorescence method
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 331.37, ALogP 1.81, HBA 6, HBD 4, PSA 107.53, QED 0.24
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc(S(=O)(=O)N3CCC(Nc4ccc(C#N)cn4)CC3)cc2)cc1
InChIKey: CVSOGLHVGCDSSP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Inhibition of human CCR6 expressed in CHO cells assessed as decrease in CCL20-induced reduction of forskolin-stimulated cAMP accumulation preincubated for 30 mins followed agonist addition measured after 30 mins by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 475.57, ALogP 3.84, HBA 6, HBD 2, PSA 115.19, QED 0.56
Compound (SMILES): C/C=C/C=C/C(NCc1ccccc1)C(F)(F)C(=O)c1ccc2ccccc2c1
InChIKey: NGFQHLLTZQFHQA-MHCRVGIVSA-N
Target: Gamma-aminobutyric acid receptor subunit beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Agonist activity at human GABA-B1/B2 receptor expressed in HEK293/Cre-luc cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 3 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.46, ALogP 5.95, HBA 2, HBD 1, PSA 29.1, QED 0.38
Compound (SMILES): CN1CCc2oc3ccc(Br)cc3c(=O)c2C1
InChIKey: RHJVOVPFZIKCMT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 294.15, ALogP 2.54, HBA 3, HBD 0, PSA 33.45, QED 0.75
Compound (SMILES): C=CS(=O)(=O)Nc1cccc(-c2ccc(C(N)=O)c3[nH]c(C)c(C)c23)c1C
InChIKey: GOOMNGHXGYAHJM-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of HER4 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 383.47, ALogP 3.74, HBA 3, HBD 3, PSA 105.05, QED 0.62
Compound (SMILES): NNC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccc(Cl)cc1
InChIKey: XMAYTKYVFNILOI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cytosolic human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 79.7 nM (pChEMBL 7.099999904632568)
Descriptors: MW 392.83, ALogP 0.84, HBA 7, HBD 3, PSA 145.99, QED 0.34
Compound (SMILES): COc1ccc2c(c1)SCc1cnc(Nc3cccc(Br)c3)nc1-2
InChIKey: YYXIOKNRDUZUCX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human His-tagged KDR cytoplasmic domain (789 to 1356 residues) expressed in baculovirus expression system using Z'-LYTE-Tyr1 as substrate measured after 1 hr by Z'-LYTE assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 400.3, ALogP 5.26, HBA 5, HBD 1, PSA 47.04, QED 0.65
Compound (SMILES): O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc(O)c(O)c1
InChIKey: CCCMYHPRPLNOQD-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal truncated recombinant human LSD1 (151 to 852 residues) expressed in Escherichia coli using histone H3 (1 to 21 residues) K4me2 peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by peroxidase-coupled assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 403.19, ALogP 2.53, HBA 5, HBD 3, PSA 106.94, QED 0.41
Compound (SMILES): CCOc1cc(Cl)c(C(=O)NC(=O)Nc2nc3c(s2)C[Si](C)(c2c(OC)cccc2OC)CC3)cc1N1CCOCC1
InChIKey: KLYHSXJWJKESMD-UHFFFAOYSA-N
Target: Protein Gpr81 (SINGLE PROTEIN), Rattus norvegicus
UniProt: G3V906
Assay: Agonist activity at rat GPR81 expressed in T-REx-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 30 mins followed by forskolin stimulation and measured after 20 mins by TR-FRET assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 631.23
Compound (SMILES): O=C(N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F)c1ccc2ncccc2c1
InChIKey: YFZXYTFTALQISR-FQEVSTJZSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced intracellular calcium levels preincubated for 2.5 mins followed by icilin addition by CCD-camera-based FLASH luminometric analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 475.39, ALogP 6.19, HBA 3, HBD 1, PSA 54.88, QED 0.36
Compound (SMILES): C[C@H](CS)C(=O)N1C[Si](C)(C)C[C@H]1C(=O)O
InChIKey: HIELEDJWYDZOEX-SFYZADRCSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human ACE using Hip-His-Leu-OH as substrate after 1 hr by fluorimetric method
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 261.42
Compound (SMILES): NC(=O)c1cccc2c(N[C@H](CN3CCC3)c3ccc(Cl)c(Cl)c3)nnnc12
InChIKey: SRBHIZZVZACUAJ-MRXNPFEDSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of N-terminal 6His-tagged human recombinant p70S6K T412E mutant (1 to 421 residues) in Sf21 insect cells using FITC-AHA-AKRRRLSSLRA-OH substrate peptide incubated for 90 mins
Measurement: IC50 < 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 417.3, ALogP 3.29, HBA 6, HBD 2, PSA 97.03, QED 0.64
Compound (SMILES): N#Cc1ccc2c(c1)nc(NCc1ccc3[nH]ccc3c1)n2Cc1ccccc1Cl
InChIKey: JGCJGFQQOYONDS-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as reduction in 5-LO product formation preincubated for 15 mins followed by A23187 and arachidonic acid addition and measured after 10 mins by UV based RP-HPLC analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 411.9, ALogP 5.7, HBA 4, HBD 2, PSA 69.43, QED 0.39
Compound (SMILES): COCCn1cc(-c2nn(C3CCN(C#N)CC3)c3ncnc(N)c23)cn1
InChIKey: ZNRKKFULCSPNIQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 catalytic domain expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 = 124.4 nM (pChEMBL 6.909999847412109)
Descriptors: MW 367.42, ALogP 1.04, HBA 10, HBD 1, PSA 123.7, QED 0.66
Compound (SMILES): CC(=O)N1N=C(NC2=NC(=O)/C(=C/c3ccc(Br)cc3)S2)SC1(C)c1ccccc1
InChIKey: TXLFKPKGDABKKN-ATVHPVEESA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of MT-stimulated EG5 ATPase activity (unknown origin) by pyruvate kinase/lactate dehydrogenase enzyme coupled photometric assay
Measurement: IC50 = 39200 nM (pChEMBL 4.409999847412109)
Descriptors: MW 501.43, ALogP 4.75, HBA 6, HBD 1, PSA 74.13, QED 0.6
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)Nc1ccc(Cl)c(Cl)c1
InChIKey: JAWNRLZTUAFYAS-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 348.23, ALogP 4.84, HBA 1, HBD 3, PSA 56.92, QED 0.62
Compound (SMILES): CC(C)(C)OC(=O)c1cccc(C[C@H](N)C(=O)O)c1
InChIKey: ZFAGSQFMGXPASJ-NSHDSACASA-N
Target: Large neutral amino acids transporter small subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01650
Assay: Cis-inhibition of human LAT1 expressed in TREx HEK293 cells at 200 uM assessed as inhibition of [3H]-gabapentin uptake preincubated for 3 mins at 37 degC followed by washing with choline buffer and measured after 3 hrs by scintillation counting analysis relative to BCH
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 265.31, ALogP 1.6, HBA 4, HBD 2, PSA 89.62, QED 0.81
Compound (SMILES): Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CC(F)(F)C1)c1cccs1
InChIKey: HSULPXJNLYSWOX-WOZUAGRISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of RANTES-induced calcium flux preincubated for 10 mins followed by RANTES addition by fluo-4AM-based fluorescence assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 491.65, ALogP 5.23, HBA 6, HBD 1, PSA 63.05, QED 0.55
Compound (SMILES): N#Cc1nc(Nc2cccc([N+](=O)[O-])c2)nc(N2CCOCC2)n1
InChIKey: LTEDERVMQUPCSO-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S using Z-LR-AMC as substrate after 30 mins by spectrofluorimetric method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 327.3, ALogP 1.23, HBA 9, HBD 1, PSA 130.1, QED 0.65
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CCCCSc1nc2ccccc2s1
InChIKey: FYIBHLXDCZHKLB-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of ACAT1 in mouse J774 cells assessed as reduction in esterified cholesterol accumulation after 18 hrs in presence of 25-hydroxycholesterol
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 426.65, ALogP 7.44, HBA 4, HBD 1, PSA 41.99, QED 0.29
Compound (SMILES): CN1c2ccccc2Sc2ccc(S(C)(=O)=O)cc21
InChIKey: TYNAHQFPCDVDAX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as reduction in PGH2 production by enzyme immunoassay
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 291.4, ALogP 3.32, HBA 4, HBD 0, PSA 37.38, QED 0.81
Compound (SMILES): O=S(=O)(c1ccc(-c2cccnc2)cc1)[C@H]1CC[C@H](Nc2ccc(C(F)(F)F)cn2)CC1
InChIKey: KDEOQIRBKNZGKN-XUTJKUGGSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Inhibition of human CCR6 expressed in CHO cells assessed as decrease in CCL20-induced reduction of forskolin-stimulated cAMP accumulation preincubated for 30 mins followed agonist addition measured after 30 mins by HTRF assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 461.51, ALogP 5.36, HBA 5, HBD 1, PSA 71.95, QED 0.55
Compound (SMILES): N#Cc1ccccc1NC(=O)N1CCN(c2cccc3[nH]ccc23)CC1
InChIKey: OUVWOVMAESVSSI-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.41, ALogP 3.39, HBA 3, HBD 2, PSA 75.16, QED 0.75
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CCC[C@@H]1CCN1CCN(c2cccc3sccc23)CC1
InChIKey: WFZGNCZPMNZWQB-JOCHJYFZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Partial agonist activity at human 5-HT1AR expressed in CHO-K1 cells assessed as increase in cAMP accumulation by chemiluminescence-based assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 506.7, ALogP 4.81, HBA 6, HBD 0, PSA 56.75, QED 0.38
Compound (SMILES): COC(=O)c1c2c(n3ccccc13)C(=O)c1ncccc1C2=O
InChIKey: ONOHEQSTHRTHSQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in N'-formlylkynurenine formation using D-Tryptophan as substrate in presence of aspartate and methylene blue
Measurement: IC50 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 306.28, ALogP 1.9, HBA 6, HBD 0, PSA 77.74, QED 0.5
Compound (SMILES): COc1ncc(-c2cc(OC[C@@H]3CCCN(Cc4c(C)nn(C)c4C)C3)c3cnn(C)c3n2)cc1NS(C)(=O)=O
InChIKey: WIGDQQNRWZTUGX-LJQANCHMSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Mus musculus
UniProt: O35904
Assay: Inhibition of PI3Kdelta in Balb/c mouse splenocytes-derived B cells assessed as reduction in anti-IgM antibody-stimulated B cell proliferation after 2 days alamar blue assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 568.7, ALogP 3.05, HBA 11, HBD 1, PSA 129.29, QED 0.32
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccc(-c3ccc(Cl)cc3)cc2)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: QKDMWUKADAUXCY-LJAQVGFWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bid-BH3 peptide binding to Bcl-2 (unknown origin) after 3 hrs by fluorescence polarization method
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 700.6, ALogP 7.09, HBA 8, HBD 2, PSA 153.94, QED 0.12
Compound (SMILES): C[C@H](Cc1ccc(OCc2cccc([N+](=O)[O-])c2)cc1)N(C)CC(=O)O
InChIKey: XFBDBOZLYWHENT-CQSZACIVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using benzylamine as substrate preincubated for 1 hr followed by substrate addition and measured after 30 mins by resazurin dye-based fluorescence assay
Measurement: IC50 = 4372 nM (pChEMBL 5.360000133514404)
Descriptors: MW 358.39, ALogP 3.12, HBA 5, HBD 1, PSA 92.91, QED 0.55
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2SC3)cc1OC
InChIKey: CBTNECVXAAQRRW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human His-tagged KDR cytoplasmic domain (789 to 1356 residues) expressed in baculovirus expression system using Z'-LYTE-Tyr1 as substrate measured after 1 hr by Z'-LYTE assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 385.88, ALogP 5.16, HBA 6, HBD 1, PSA 56.27, QED 0.67
Compound (SMILES): CN1CCN(CCCOc2cccc(CC(=O)Nc3nc(-c4c[nH]c5ncccc45)cs3)c2)CC1
InChIKey: KWQRIWDMNAKJAF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human ROCK1 assessed as inhibition constant
Measurement: Ki > 9 nM (pChEMBL 8.045999526977539)
Descriptors: MW 490.63, ALogP 3.88, HBA 7, HBD 2, PSA 86.38, QED 0.35
Compound (SMILES): COc1ccc(-c2ccc3c(N4CCOCC4)nc(CC#N)nc3n2)cc1CO
InChIKey: LNGGLFWITGYQKY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using ULight-4E-BP1 peptide substrate measured after 1 hr by Lance Ultra assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 391.43, ALogP 2.1, HBA 8, HBD 1, PSA 104.39, QED 0.71
Compound (SMILES): O=C1c2cccnc2C(=O)c2c1c(C(=O)O)c1cc(I)ccn21
InChIKey: FLDKIIOHPICDQM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in N'-formlylkynurenine formation using D-Tryptophan as substrate in presence of aspartate and methylene blue
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 418.15, ALogP 2.41, HBA 5, HBD 1, PSA 88.74, QED 0.48
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCCC[C@@H]1CCN1CCN(c2cccc3sccc23)CC1
InChIKey: UOCIVUKERDURFO-JOCHJYFZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2LR expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 520.72, ALogP 5.21, HBA 6, HBD 0, PSA 56.75, QED 0.35
Compound (SMILES): C=CS(=O)(=O)N(C)c1cccc(-c2ccc(C(N)=O)c3[nH]c4c(c23)CCC(C(C)(C)O)C4)c1
InChIKey: JLIJEMCPYYMHGK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells assessed as reduction in intracellular calcium level incubated for 1 hr measured for 180 secs by FLIPR assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 467.59, ALogP 3.72, HBA 4, HBD 3, PSA 116.49, QED 0.51
Compound (SMILES): N#Cc1ccc(-c2cc(-c3ccc(C(N)=O)cc3)nc(-c3ccco3)n2)cc1
InChIKey: WTLHOSCYCOAVFL-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Binding affinity to ATG-Myc (unknown origin) expressed in CEF cells assessed as inhibition of microtumor formation
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 366.38, ALogP 4.04, HBA 5, HBD 1, PSA 105.8, QED 0.59
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: NGTHYENJBQAZNI-GMIRWQTLSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in S2 insect cells using pyroGlu-Arg-Thr-Lys-Arg-AMC peptide as substrate after 1 hr by spectrofluorometry
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1207.58
Compound (SMILES): COc1ccc(Nc2nc(C#N)nc(N3CCOCC3)n2)cc1
InChIKey: CALQBMIVHDWFTN-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S using Z-LR-AMC as substrate after 30 mins by spectrofluorimetric method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 312.33, ALogP 1.33, HBA 8, HBD 1, PSA 96.19, QED 0.9
Compound (SMILES): Cn1nc(C(=O)N2CCC(F)(F)CC2)c2ccc(Nc3n[nH]c4cccnc34)cc21
InChIKey: CRDYDPIUQVIJQS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium flux preincubated for 2.5 mins followed by glutamate addition by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 411.42, ALogP 3.46, HBA 6, HBD 2, PSA 91.73, QED 0.54
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CC2)CC(=O)N(c2ccc(C(F)(F)F)cc2)C3)cc2cn[nH]c12
InChIKey: JTLHATIPBCWNJJ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of C-terminal His-tagged recombinant human ACC1 (1 to 2383 residues) expressed in Baculovirus infected Sf9 insect cells using acetyl CoA as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 1202 nM (pChEMBL 5.920000076293945)
Descriptors: MW 456.47, ALogP 4.55, HBA 3, HBD 1, PSA 69.3, QED 0.62
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cc(C2CC2)cc(N2CCOCC2)c1
InChIKey: OGWLKQKCWNAXLA-AJTFRIOCSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at human integrin alphaVbeta3 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 518.7, ALogP 4.67, HBA 6, HBD 2, PSA 77.93, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: SNCWHRAFPBACNH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells assessed as reduction in [3H]5-HT uptake by micro beta scintillation counting analysis
Measurement: IC50 = 4460 nM (pChEMBL 5.349999904632568)
Descriptors: MW 429.56, ALogP 4.3, HBA 4, HBD 1, PSA 44.81, QED 0.54
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCC[C@@H]1CCN1CCN(c2cccc3[nH]ccc23)CC1
InChIKey: XTHNKXHWYMMNTD-OAQYLSRUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2LR expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 489.65, ALogP 4.08, HBA 5, HBD 1, PSA 72.54, QED 0.44
Compound (SMILES): NC(=O)c1cc(-c2ccc(S(=O)(=O)[C@H]3CC[C@H](Nc4ccc(C(F)(F)F)cn4)CC3)cc2)ccn1
InChIKey: CNOZLNNAVQPFBD-KESTWPANSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Inhibition of human CCR7 expressed in CHO cells assessed as decrease in CCL19-induced reduction of forskolin-stimulated cAMP accumulation preincubated for 30 mins followed agonist addition measured after 30 mins by HTRF assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 504.53, ALogP 4.46, HBA 6, HBD 2, PSA 115.04, QED 0.51
Compound (SMILES): COc1ccc(C2=C(c3ccc(OC)c(OC)c3)c3cc(-c4ccccc4)ccc3C2=O)cc1OC
InChIKey: KQXYEVYMGFIKLN-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of recombinant human AlkBH3 assessed as reduction in formaldehyde release using 40-mer single N3-meC as substrate incubated for 60 mins followed by substrate addition measured after 15 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 478.54, ALogP 6.54, HBA 5, HBD 0, PSA 53.99, QED 0.3
Compound (SMILES): Cc1ccc(-c2c(CO)nnn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: JRTVSDGLVKUAGG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cytosolic human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 916.1 nM (pChEMBL 6.039999961853027)
Descriptors: MW 344.4, ALogP 1.38, HBA 6, HBD 2, PSA 111.1, QED 0.74
Compound (SMILES): O=c1c2cc(-c3ccnc4ccccc34)ccc2ncn1C1CCCCC1
InChIKey: RABDRCWAVFBAEA-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of recombinant GST-tagged human ALK2 catalytic domain (145 to 509 residues) expressed in Baculovirus expression system by FRET-based LanthaScreen Eu kinase binding assay
Measurement: IC50 = 1525 nM (pChEMBL 5.820000171661377)
Descriptors: MW 355.44, ALogP 5.12, HBA 4, HBD 0, PSA 47.78, QED 0.5
Compound (SMILES): O=C([O-])c1ccc(-c2ccc(OCc3ccccc3)cc2)cc1O.[K+]
InChIKey: PBURBRKDBSZTDL-UHFFFAOYSA-M
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WU19
Assay: Inhibition of mouse recombinant glycolate oxidase expressed in Escherichia coli using glycolate as substrate by sulfonated DCIP dye-based assay
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 320.34, ALogP 4.34, HBA 3, HBD 2, PSA 66.76, QED 0.73
Compound (SMILES): O=c1[nH]cnc2ccc(-c3cn[nH]c3)cc12
InChIKey: LPRPZSPJESBBBX-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of recombinant GST-tagged human ALK2 catalytic domain (145 to 509 residues) expressed in Baculovirus expression system by FRET-based LanthaScreen Eu kinase binding assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 212.21, ALogP 1.31, HBA 3, HBD 2, PSA 74.43, QED 0.64
Compound (SMILES): Cc1sc(-c2ccc(C#N)cc2)nc1OCCCN1CCCCC1
InChIKey: XGCVWZLQEFMLEW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cell membranes
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 341.48, ALogP 4.25, HBA 5, HBD 0, PSA 49.15, QED 0.74
Compound (SMILES): O=[N+]([O-])OCCCCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: UZQBPCZMAILMNU-ZQGJOIPISA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in HEK293 cells assessed as decrease in [14C]-AMG uptake preincubated for 10 mins followed by [14C]-AMG addition and measured after 2 hrs by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.93, ALogP 1.81, HBA 9, HBD 4, PSA 151.75, QED 0.21
Compound (SMILES): O=C(CCc1ccc(Nc2c3ccccc3nc3ccccc23)cc1)NO
InChIKey: AGYUQCCMUDLPIU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-peptide as substrate pretreated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 99.3 nM (pChEMBL 7)
Descriptors: MW 357.41, ALogP 4.57, HBA 4, HBD 3, PSA 74.25, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(CO)c2-c2ccc(F)cc2)cc1
InChIKey: WGUVCBLSLVMBON-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cytosolic human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 322.1 nM (pChEMBL 6.489999771118164)
Descriptors: MW 348.36, ALogP 1.21, HBA 6, HBD 2, PSA 111.1, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)C1CCCC1)B(O)O
InChIKey: INBUDTNYLAOERN-NSHDSACASA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate incubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric method
Measurement: IC50 = 21.17 nM (pChEMBL 7.670000076293945)
Descriptors: MW 284.17
Compound (SMILES): Cl.O=C(O)C[C@@H]1COc2cc(OCc3cccc(-c4ccc5c(c4)CCN(Cc4ccccc4)C5)c3)ccc21
InChIKey: HKVSRRSVPFRCGX-XXIQNXCHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Transactivation of human GPR40 expressed in HEK293 cells after 24 hrs by Elk-Gal4 luciferase reporter assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 505.61, ALogP 6.44, HBA 4, HBD 1, PSA 59, QED 0.3
Compound (SMILES): CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1C[C@H](Nc1ncnc3c(Nc4ccc(S(C)(=O)=O)cc4F)ncnc13)C2
InChIKey: MMTWWTGQVROIFX-PHZGNYQRSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHOK1 cells assessed as cAMP accumulation after 1 hr by ultra LANCE assay
Measurement: EC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 543.63, ALogP 4.05, HBA 10, HBD 2, PSA 139.3, QED 0.48
Compound (SMILES): CCOC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccc(Br)cc1
InChIKey: ZGBUAGSHZXLQFF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cytosolic human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 173.8 nM (pChEMBL 6.760000228881836)
Descriptors: MW 451.3, ALogP 2.52, HBA 7, HBD 1, PSA 117.17, QED 0.6
Compound (SMILES): N=C(N)NCCC[C@@H](C(=O)O)N1Cc2nc(C(c3ccccc3)c3ccccc3)sc2C1=O
InChIKey: VPYDLGQUSBCEFL-SFHVURJKSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity at C3aR in HMDM assessed as inhibition of agonist-induced Ca2+ release
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 463.56, ALogP 3, HBA 5, HBD 4, PSA 132.4, QED 0.22
Compound (SMILES): C=CC(=O)Nc1cccc(-c2ccc(C(N)=O)c3[nH]c4c(c23)CCC(C(C)(C)O)C4)c1
InChIKey: GPYZDEKHMXWLRD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells assessed as reduction in intracellular calcium level incubated for 1 hr measured for 180 secs by FLIPR assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 417.51, ALogP 3.93, HBA 3, HBD 4, PSA 108.21, QED 0.47
Compound (SMILES): Cn1nc(C(=O)N2CCCC2)c2ccc(Nc3n[nH]c4cccnc34)cc21
InChIKey: LOYPQZVPOZXXGP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium flux preincubated for 2.5 mins followed by glutamate addition by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 827 nM (pChEMBL 6.079999923706055)
Descriptors: MW 361.41, ALogP 2.82, HBA 6, HBD 2, PSA 91.73, QED 0.59
Compound (SMILES): CCc1ccccc1OC[C@@H](O)CNCCc1ccc(NC(=S)Nc2ccccc2)cc1
InChIKey: SZNVFIFLGXGBJM-DEOSSOPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Antagonist activity at human beta3 adrenergic receptor expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of isoproterenol-induced intercellular calcium mobilization pre-incubated for 10 mins before isoproterenol addition by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 55.45 nM (pChEMBL 7.260000228881836)
Descriptors: MW 449.62, ALogP 4.63, HBA 4, HBD 4, PSA 65.55, QED 0.25
Compound (SMILES): Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1cccnc1
InChIKey: PEAADRHIUVMAIS-NDBXHCKUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of RANTES-induced calcium flux preincubated for 10 mins followed by RANTES addition by fluo-4AM-based fluorescence assay
Measurement: IC50 = 82.6 nM (pChEMBL 7.079999923706055)
Descriptors: MW 514.67, ALogP 5.35, HBA 6, HBD 1, PSA 75.94, QED 0.51
Compound (SMILES): CC(=O)N[C@H]1CSc2c(F)c(F)c(c(F)c2F)SC[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC1=O
InChIKey: LOAYLPFVCBMKMU-IUQMFHFLSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of F-14 from Keap1 Kelch domain (unknown origin) expressed in Escherichia coli BL21 (DE3) after 15 mins by fluorescence polarization assay
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 1039.99
Compound (SMILES): Cc1ccc(C)c(NC(=O)N2CCN(c3cccc4[nH]ccc34)CC2)c1
InChIKey: UTQWLJLUKPRZAP-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.45, ALogP 4.14, HBA 2, HBD 2, PSA 51.37, QED 0.73