lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CO[C@H]1CC[C@H](Nc2ncc(C(N)=O)c(N[C@H]3CCC[C@@H](O)C3)n2)CC1
InChIKey: DNQLQDZACRVRIW-FQUUOJAGSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Mus musculus
UniProt: Q91Y86
Assay: Inhibition of JNK1 in mouse RAW264.7 cells assessed as inhibition of c-Jun phosphorylation incubated for 30 mins by cellular assay
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 363.46, ALogP 1.66, HBA 7, HBD 4, PSA 122.39, QED 0.61
Compound (SMILES): CCCCCCNC(=O)COc1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1OC
InChIKey: PCVDQVPTHPTYMR-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 436.51, ALogP 4.68, HBA 5, HBD 2, PSA 97.75, QED 0.42
Compound (SMILES): c1ccc2c(-c3ccc4nnn(CC5CCNCC5)c4c3)c[nH]c2c1
InChIKey: PNWXIFPGKLWYOV-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in Escherichia coli BL21 (DE3) assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate measured after 40 mins by methylene blue reagent based spectrophotometry
Measurement: IC50 = 25510 nM (pChEMBL 4.590000152587891)
Descriptors: MW 331.42, ALogP 3.58, HBA 4, HBD 2, PSA 58.53, QED 0.6
Compound (SMILES): CC(C)n1cc(C(=O)Nc2cc(F)c(Oc3ccnc(NC(=O)N4CCC(N5CCN(C)CC5)CC4)c3)cc2F)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: JYSXNODIVIMDDT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant human GST-tagged Axl incubated for 1 hr by ADP-glo based luminometry analysis
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 720.75, ALogP 4.68, HBA 10, HBD 2, PSA 134.04, QED 0.27
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)Cn3cc(CCCCN4CC[C@@]56C=C[C@H](O)C[C@@H]5Oc5c(OC)ccc(c56)C4)nn3)c2c1
InChIKey: DUJZJMXOJAJFRY-HFYPTWNKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate incubated for 25 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 626.76, ALogP 3.68, HBA 9, HBD 3, PSA 126.76, QED 0.16
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)nc2)nc2c1CCCC2
InChIKey: AIXDZUFZPWOPMA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 p66/p51 reverse transcriptase using poly(rA) as template, oligo(dT)16 as primer and RNA/DNA as substrate measured after 40 mins by PICOGreen-dye based spectrofluorimetry analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 396.45, ALogP 4.65, HBA 7, HBD 1, PSA 107.51, QED 0.68
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCNC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: MYUBPZWAEVYXRT-IEZKXTBUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 555.66, ALogP 3.44, HBA 5, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): Cn1c(C#N)nc2cccc(Cl)c21
InChIKey: LANNBPKLWYVWKZ-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human chymotrypsin-like beta 5i subunit of iCP using suc-LLVY-AMC as flurogenic substrate for 90 mins by fluorescence-based assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 191.62, ALogP 2.1, HBA 3, HBD 0, PSA 41.61, QED 0.64
Compound (SMILES): CC(C)N1CCC(Nc2nc(N3CCC(F)(F)CC3)nc3ccccc23)CC1.O=C(O)C(F)(F)F
InChIKey: MGMXQWPLJHMMQT-UHFFFAOYSA-N
Target: Inactive serine/threonine-protein kinase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: P49842
Assay: Inhibition of recombinant human STK19 using HA-tagged GTP-preloaded NRAS as substrate incubated for 0-40 mins and measured by ADP-Glo assay
Measurement: IC50 = 48.32 nM (pChEMBL 7.320000171661377)
Descriptors: MW 389.49, ALogP 4.15, HBA 5, HBD 1, PSA 44.29, QED 0.85
Compound (SMILES): C=CC(=O)Nc1cc(CCC)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIKey: MBJIRQFFPQKDFG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST fusion tagged human FGFR4 cytoplasmic domain (460 to 802 end residues) expressed in baculovirus expression system preincubated for 10 mins followed by substrate addition and further incubated for 30 mins in presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 551.47, ALogP 7.75, HBA 6, HBD 2, PSA 85.37, QED 0.21
Compound (SMILES): C=CC(=O)Nc1cc(CC)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIKey: PHFYCMIWLVIHDW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST fusion tagged human FGFR4 cytoplasmic domain (460 to 802 end residues) expressed in baculovirus expression system preincubated for 10 mins followed by substrate addition and further incubated for 30 mins in presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 537.45, ALogP 7.36, HBA 6, HBD 2, PSA 85.37, QED 0.23
Compound (SMILES): COc1cc(C2CC(C(C)(C)C)=NN2c2ccc(C(=O)O)cc2)ccc1F
InChIKey: FKQSELZTOSCODZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of recombinant full length GST-tagged PDE5A1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using TAMRA-cGMP as substrate incubated for 1.5 hrs by IMAP-FP assay
Measurement: IC50 = 10080 nM (pChEMBL 5)
Descriptors: MW 370.42, ALogP 4.89, HBA 4, HBD 1, PSA 62.13, QED 0.83
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cccc(C(=O)OC)c2Br)c1=O
InChIKey: AGVUHOUURHWRPO-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9 using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by fluorescence based microplate reader assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 489.37, ALogP 1.56, HBA 8, HBD 1, PSA 99.56, QED 0.51
Compound (SMILES): Cc1ccc(-c2cc3occ(CN4CCN(C)CC4)c3cc2-c2ccc(C#N)cc2)cc1
InChIKey: XDYMMLDNURHRGR-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 by horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 421.54, ALogP 5.69, HBA 4, HBD 0, PSA 43.41, QED 0.42
Compound (SMILES): Cc1cccc2c(-c3ccc4ccc(Cl)cc4n3)c[nH]c12
InChIKey: VITKZOZXEKCBMJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human LNCaP cells harboring eGFP/ARRIPB incubated for 3 days by fluorescence method
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 292.77, ALogP 5.34, HBA 1, HBD 1, PSA 28.68, QED 0.5
Compound (SMILES): CN(CCC=C1c2ccccc2CCc2ccccc21)C(CCN)C(=O)NCc1ccc(F)cc1
InChIKey: XQKOUGSYVSHRGU-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 471.62, ALogP 4.71, HBA 3, HBD 2, PSA 58.36, QED 0.48
Compound (SMILES): CCN(Cc1ccc(C(C)C)cc1)C(=O)[C@@H]1CCCN(c2cccc(OC(C)(C)C(=O)N3CCNCC3)c2)C1.Cl
InChIKey: MOLRRVZCAPWIOF-HZPIKELBSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 534.75, ALogP 4.66, HBA 5, HBD 1, PSA 65.12, QED 0.51
Compound (SMILES): CC(C)(C)Nc1ncc(C(N)=O)c(N[C@@H]2CCC[C@H](O)C2)n1
InChIKey: BBDQLVRTKDEXCP-ZJUUUORDSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) assessed as reduction in phosphorylated ULight-labeled 4EBP1 peptide measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 307.4, ALogP 1.5, HBA 6, HBD 4, PSA 113.16, QED 0.67
Compound (SMILES): O=C1c2scnc2CN1Cc1c(F)cc(-c2ccc3ncccc3c2)cc1F
InChIKey: RXCFWPNZZXOVBV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine M1 receptor expressed in CHO cells in presence of acetylcholine at EC20 concentration by calcium mobilization assay
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 393.42, ALogP 4.79, HBA 4, HBD 0, PSA 46.09, QED 0.5
Compound (SMILES): COc1ccc(C2CC(c3ccccc3C)=NN2c2ccc(C(=O)N3CCN(C)CC3)cc2)cc1
InChIKey: JEPQMOXLJIDDMY-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of recombinant full length GST-tagged PDE5A1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using TAMRA-cGMP as substrate incubated for 1.5 hrs by IMAP-FP assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 468.6, ALogP 4.75, HBA 5, HBD 0, PSA 48.38, QED 0.54
Compound (SMILES): OCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(CO)cc2)cc1
InChIKey: CXZZWTRYHPVACP-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 405.5, ALogP 3.17, HBA 6, HBD 3, PSA 87.5, QED 0.56
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(C2=CCN(C)CC2)c1
InChIKey: GNVASKZCKBOXDO-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110delta/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 442.54, ALogP 2.81, HBA 7, HBD 1, PSA 93.65, QED 0.74
Compound (SMILES): O=C(O)c1cc2c(oc1=O)c(-c1ccc(F)cc1)cc1cc(C(=O)O)c(=O)oc12
InChIKey: UHLCWSKVVSXPNH-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 dynamic mass redistribution response by DMR assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 396.28, ALogP 3.1, HBA 6, HBD 2, PSA 135.02, QED 0.4
Compound (SMILES): COc1cccc(COc2cc3oc4cc5c(c(OC/C=C/C(=O)O)c4c(=O)c3c(CC=C(C)C)c2OC)C=CC(C)(C)O5)c1
InChIKey: LVRFBQHSIJFDEF-DHZHZOJOSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 (86-413) (unknown origin) expressed in Escherichia coli BL21 assessed as using [3H]-cAMP as substrate measured for 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 612.68, ALogP 7.25, HBA 8, HBD 1, PSA 113.66, QED 0.11
Compound (SMILES): Cc1ccc(S(=O)(=O)SCc2ccc(C(C)(C)C)cc2)cc1
InChIKey: OQUDAZIWXWUCRZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured by Ellman's method
Measurement: IC50 = 176.6 nM (pChEMBL 6.75)
Descriptors: MW 334.51, ALogP 4.91, HBA 3, HBD 0, PSA 34.14, QED 0.74
Compound (SMILES): COc1ccc(-c2cc(F)ccc2CN2CCP(=O)(O)[C@](CCCCN)(C(=O)O)C2)cc1
InChIKey: FEJKEWIWGSFZML-QHCPKHFHSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of recombinant human activated TAFI incubated for 45 mins using hippuryl-arginine as substrate by spectrophotometry
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 464.47, ALogP 3.54, HBA 5, HBD 3, PSA 113.09, QED 0.38
Compound (SMILES): CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2n1-c1ccc(F)c(C(C)(C)F)n1
InChIKey: CAKCAWWQCDNRMU-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human recombinant full length GST-tagged Wee1 expressed in baculovirus expression system using fluorescent-PolyGT substrate preincubated with enzyme for 10 mins followed by incubation with substrate and ATP for 1 hr by LanthaScreen Terbium Labeled TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 479.54, ALogP 4.29, HBA 8, HBD 2, PSA 89.66, QED 0.44
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: LPUDHCQPPHRWLZ-VMAXLJRXSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of 125I-glucagon from human GCGR expressed in HEK293 cells membranes incubated for 6 hrs by liquid scintillation counting method
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 3372.73
Compound (SMILES): N#CC1=C(NCCC(N)=O)c2ccc(SC3CCCCC3)c3cccc(c23)C1=O
InChIKey: IXSQQAXRFLXGKQ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FAM-Bim peptide binding to human Bcl-2 (2 to 206) measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 405.52, ALogP 4.16, HBA 5, HBD 2, PSA 95.98, QED 0.75
Compound (SMILES): Cn1c(Cl)cnc1CNc1ccc2c(cnn2C)c1
InChIKey: NCVLFGYRQGWDBZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells maintained at 80 mV final holding potential by syncroPatch assay
Measurement: EC50 = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 275.74, ALogP 2.57, HBA 5, HBD 1, PSA 47.67, QED 0.8
Compound (SMILES): COc1ccc(C(=O)NO)cc1NC(=O)c1nc2ccccc2[nH]1
InChIKey: QBRSVQQCNCYSKT-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni HDAC8 using Fluor de Lys as substrate incubated for 90 mins by fluorescence method
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 326.31, ALogP 1.94, HBA 5, HBD 4, PSA 116.34, QED 0.43
Compound (SMILES): NC(=O)c1cccc2c1CCN2c1cc(Cc2ccc3c(c2)OCO3)ccn1
InChIKey: APMFDVMFLIUXJM-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 373.41, ALogP 3.19, HBA 5, HBD 1, PSA 77.68, QED 0.76
Compound (SMILES): Cc1cc(NC(=O)[C@@H](O)c2cc(F)cc(F)c2)ccc1-c1cnc(N)c(C(=O)NC(C)C)c1
InChIKey: BRIWRAFDHZTJPE-NRFANRHFSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of human His-tagged PERK expressed in Escherichia coli assessed as eIF2alpha phosphorylation by TR-FRET assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 454.48, ALogP 3.73, HBA 5, HBD 4, PSA 117.34, QED 0.45
Compound (SMILES): O/N=C(/Nc1cccc(Cl)c1)c1ccc2oc3ccccc3c2c1
InChIKey: KUGGEFAYRSHNJS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 336.78, ALogP 5.49, HBA 3, HBD 2, PSA 57.76, QED 0.22
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3ccc(Cl)s3)n2)C[C@@H]1O
InChIKey: OMEJZYALSBXTSP-HSMVNMDESA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 513, ALogP 1.44, HBA 11, HBD 3, PSA 162.32, QED 0.36
Compound (SMILES): O=c1c(/C=C/c2ccc(O)cc2)coc2ccccc12
InChIKey: WKGUGMNEYSSCAK-VMPITWQZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate incubated for 20 mins measuring increase in emission signal at 400 nm multimode plate reader assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 264.28, ALogP 3.67, HBA 3, HBD 1, PSA 50.44, QED 0.77
Compound (SMILES): CN1CCC(=C(F)c2cccc(NC(=O)c3ccc(Cl)cn3)n2)CC1
InChIKey: XAOIJMBOKVCSAH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: Agonist activity at 5HT1F receptor (unknown origin) expressed in HEK293 cells measured after 60 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 160.9 nM (pChEMBL 6.789999961853027)
Descriptors: MW 360.82, ALogP 3.79, HBA 4, HBD 1, PSA 58.12, QED 0.9
Compound (SMILES): Cc1ncc(-c2cc(-c3ccnc(N4C[C@@H](C)O[C@@H](C)C4)c3)cc3c2CNC3=O)cn1
InChIKey: YQSXBMNQDSXKCC-GASCZTMLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by HTRF assay
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 415.5, ALogP 3.37, HBA 6, HBD 1, PSA 80.24, QED 0.71
Compound (SMILES): CCOc1ccc2c(c1)O/C(=C\c1cc(C)c(OCC(=O)O)c(C)c1)C2=O
InChIKey: MPTAKXUXHJWPOC-NVMNQCDNSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in human HepG2 cells incubated for 18 hrs by Renilla/Firefly dual-luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.39, ALogP 3.78, HBA 5, HBD 1, PSA 82.06, QED 0.78
Compound (SMILES): CC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(Cl)ccn3)cc2)c(C(N)=O)n1N
InChIKey: XOAPJKUJUHGWJN-SFHVURJKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (2 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 505.97, ALogP 2.74, HBA 7, HBD 3, PSA 149.23, QED 0.36
Compound (SMILES): O=C(NCCCO)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: WGLKGJYCZMZWSG-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 = 12410 nM (pChEMBL 4.909999847412109)
Descriptors: MW 390.27, ALogP 3.96, HBA 4, HBD 2, PSA 67.15, QED 0.63
Compound (SMILES): COc1cc2nc(N3CCC(F)(F)CC3)nc(-c3ccccc3)c2cc1OC
InChIKey: ZJNJRQCQADQIDF-UHFFFAOYSA-N
Target: Inactive serine/threonine-protein kinase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: P49842
Assay: Inhibition of recombinant human STK19 using HA-tagged GTP-preloaded NRAS as substrate incubated for 0-40 mins and measured by ADP-Glo assay
Measurement: IC50 = 64.55 nM (pChEMBL 7.190000057220459)
Descriptors: MW 385.41, ALogP 4.55, HBA 5, HBD 0, PSA 47.48, QED 0.66
Compound (SMILES): COc1ccc(OC)c(-n2nnc(S(=O)(=O)Cc3ccccc3)c2C)c1
InChIKey: ICMZCUBBWCVCEH-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 373.43, ALogP 2.57, HBA 7, HBD 0, PSA 83.31, QED 0.66
Compound (SMILES): C[C@@H]1CN(c2cc(=O)[nH]c(N3CCCCC[C@@H]3Cc3ccccc3)n2)CCO1
InChIKey: BWCDJBGHHAEAMF-IEBWSBKVSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of full length recombinant FLAG-tagged human ATM assessed as decrease in p53 S15 phosphorylation using full length myc-tagged p53 as substrate incubated for 30 mins in presence of ATP by ELISA
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 382.51, ALogP 2.99, HBA 5, HBD 1, PSA 61.46, QED 0.88
Compound (SMILES): COc1cc(-c2ccccc2)ccc1C1=C(Nc2cccc(C#N)c2)C(=O)NC1=O
InChIKey: RDTLBTHDPDGFSL-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 395.42, ALogP 3.71, HBA 5, HBD 2, PSA 91.22, QED 0.64
Compound (SMILES): c1[nH]nnc1-c1nc2ccc3[nH]ncc3c2c2c1CCCC2
InChIKey: IOPNYIOXLBPQAF-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) at 1 uM using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 290.33, ALogP 2.77, HBA 4, HBD 2, PSA 83.14, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2ccc(O)c(O)c2)cn1
InChIKey: RUBPWSGBGKKMKM-RIZHYQNPSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 NL4-3 reverse transcriptase using random mRNA as template and GADPH as primer measured at 42 degreeC for 5 mins, 95 degreeC for 10sec and 60 degreeC for 60 sec by qRT-PCR analysis
Measurement: IC50 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 569.68, ALogP 2.95, HBA 8, HBD 4, PSA 149.29, QED 0.18
Compound (SMILES): O=C(NCc1ccncc1)Nc1ccc(S(=O)(=O)c2cccc(Cl)c2)cc1
InChIKey: HPIGZJIUNWHDRI-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Activation of human NAMPT
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 401.88, ALogP 3.89, HBA 4, HBD 2, PSA 88.16, QED 0.68
Compound (SMILES): CCOc1ccc(C(=O)N[C@@H]2CCN(C(c3ccncc3)c3cc4c(cc3O)OCO4)C2)cc1
InChIKey: XQUGXNSBAQCTKW-OEPVSBQMSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of human KDM4D expressed in Escherichia coli BL21 (DE3) using biotinylated H3-derived peptide and 2-OG as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by AlphaLISA assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 461.52, ALogP 3.51, HBA 7, HBD 2, PSA 93.15, QED 0.56
Compound (SMILES): CC(=O)N1CCN(c2ccc3c(c2)CCN(S(=O)(=O)N(C)c2nccc(C(F)(F)F)n2)C3)CC1
InChIKey: LTNXGRALMXZSDM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at europium-labeled human RORgammat LBD assessed as induction of XL665-labeled co-activator SRC1 recruitment incubated for 1 hr by dual FRET assay
Measurement: EC50 = 6240 nM (pChEMBL 5.210000038146973)
Descriptors: MW 498.53, ALogP 1.9, HBA 6, HBD 0, PSA 89.95, QED 0.64
Compound (SMILES): COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C12CC2
InChIKey: MQUOQPJVFUUKOZ-AREMUKBSSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant CETP (unknown origin) assessed as inhibition of transfer of [3H]cholesteryl oleate or [3H]triolein between exogenous [3H]LDL in 95% human serum by liquid scintillation analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 649.53, ALogP 9.91, HBA 3, HBD 0, PSA 38.77, QED 0.25
Compound (SMILES): Cc1c(C(=O)O)cnc2c(NC(=O)Nc3ccc(S(N)(=O)=O)cc3)cnn12
InChIKey: RTAGFNDCZQFMIN-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of recombinant human carbonic anhydrase 5A by stopped-flow CO2 hydration assay
Measurement: Ki = 60.4 nM (pChEMBL 7.21999979019165)
Descriptors: MW 390.38, ALogP 1.03, HBA 7, HBD 4, PSA 168.78, QED 0.52
Compound (SMILES): CN1CCN(C(=O)c2cc(NC(=O)[C@@H]3CCCN3c3nc(Nc4cc(F)cc(F)c4)ncc3Cl)ccc2N2CCOCC2)CC1
InChIKey: NITCPVNFDWVAFL-MHZLTWQESA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TRKA assessed as decreased enzymatic reactions measured after 1 hr by mobility shift assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 641.12, ALogP 3.98, HBA 9, HBD 2, PSA 106.17, QED 0.4
Compound (SMILES): CC(C)NCCCNc1nc(Nc2ccc(C#N)nc2)ncc1C(F)(F)F
InChIKey: OULTZWQPTUQOPQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 1982.5 nM (pChEMBL 5.699999809265137)
Descriptors: MW 379.39, ALogP 3.31, HBA 7, HBD 3, PSA 98.55, QED 0.61
Compound (SMILES): N#Cc1cccc(-c2ccc3c(CC(=O)O)coc3c2)c1
InChIKey: AWCWRXMGFVMFPR-UHFFFAOYSA-N
Target: Thiol:disulfide interchange protein DsbA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0AEG4
Assay: Binding affinity to 15N-labelled Escherichia coli DsbA measured by 1H-15N HSQC NMR spectroscopy
Measurement: Kd = 2300000 nM (pChEMBL 2.640000104904175)
Descriptors: MW 277.28, ALogP 3.6, HBA 3, HBD 1, PSA 74.23, QED 0.79
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)Nc7ccccc7Cl)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: YSWIRUJEUQCQLC-OFVNEKENSA-N
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus
UniProt: P59594
Assay: Inhibition of spike glycoprotein S in SARS-CoV-2 pseudovirus infected human 293T/ACE2 cells assessed as inhibition of viral infection measured after 48 hrs by by luciferase reporter gene assay
Measurement: IC50 = 6270 nM (pChEMBL 5.199999809265137)
Descriptors: MW 1020.7
Compound (SMILES): COc1cccc(-c2ccc(C(=O)N3CCc4cc(OC)c(OC)cc4C3)o2)c1
InChIKey: YVTVNHCYRAIOSL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human MCF7/ADR cells assessed as reversal fold by measuring reduction in doxorubicin IC50 at 5 uM incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 393.44, ALogP 4.17, HBA 5, HBD 0, PSA 61.14, QED 0.65
Compound (SMILES): NC(=O)C1CN(Cc2ccccc2C(=O)O)c2ccccc2O1
InChIKey: UHOGLIINBBNLBB-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His6-tagged SIRT1 (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 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 312.32, ALogP 1.64, HBA 4, HBD 2, PSA 92.86, QED 0.89
Compound (SMILES): CCOC(C)n1cc(-c2cncc(-c3n[nH]c4ccc(-c5nncn5C(C)C)cc34)c2)cn1
InChIKey: IHPMDUZEJZRKTL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human full length recombinant ASK1 using STK-Substrate-3 biotin as substrate in presence of ATP measured after 2 hrs by HTRP kinase assay
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 442.53, ALogP 4.88, HBA 8, HBD 1, PSA 99.33, QED 0.39
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CCC(=O)NCCCCNC(=O)NC(=N)NCCC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: WBAUBHSESZYDCK-WGXSSYHUSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human neuropeptide Y Y4 receptor expressed in CHO-mtAEQ cells co-expressing Gqi5 measured after 90 mins by scintillation counting analysis
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1194.37
Compound (SMILES): O=C(Cn1c(=O)c2nncn2c2ccccc21)Nc1ccc(C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: UCOBMNKTHABZHV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) incubated for 60 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 49.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 473.88, ALogP 2.98, HBA 8, HBD 2, PSA 123.28, QED 0.4
Compound (SMILES): Cc1c(C(=O)CC2CCNCC2)[nH]c2ccccc12
InChIKey: YIRPRXWYEULXGG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI insect cells using luminogenic MAO substrate incubated for 1 hr by MAO-Glo assay
Measurement: IC50 = 82500 nM (pChEMBL 4.079999923706055)
Descriptors: MW 256.35, ALogP 3.05, HBA 2, HBD 2, PSA 44.89, QED 0.83
Compound (SMILES): Cn1nnc([C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)CCCc2ccccc2)n1
InChIKey: YTSVRWOPNMFYNN-ROUUACIJSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of recombinant porcine PREP expressed in Escherichia coli using Suc-Gly-Pro-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by multilabel counter analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 396.5, ALogP 1.89, HBA 6, HBD 0, PSA 84.22, QED 0.74
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(N[C@H](C)c4ccccc4)n3)cc12
InChIKey: OGAOUDWVUJCGJL-CYBMUJFWSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) incubated for 2 hrs in presence of ATP by FRET based LANCE assay
Measurement: IC50 = 882.8 nM (pChEMBL 6.050000190734863)
Descriptors: MW 329.41, ALogP 4.5, HBA 4, HBD 2, PSA 66.49, QED 0.58
Compound (SMILES): CC(C)=COc1ccc(-c2nccc(O)n2)cc1C#N
InChIKey: WQYJRGCFENQWPT-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 15 mins followed by substrate addition measured for every 30 sec by spectrophotometric analysis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 267.29, ALogP 3.02, HBA 5, HBD 1, PSA 79.03, QED 0.86
Compound (SMILES): COc1ccc(Cl)cc1C1CC1CNCCCOc1ccc2c(c1)NC(=O)CC2
InChIKey: WNLICHOLYZKSFL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 32.2 nM (pChEMBL 7.489999771118164)
Descriptors: MW 414.93, ALogP 4.4, HBA 4, HBD 2, PSA 59.59, QED 0.6
Compound (SMILES): COc1ccc(C[C@@H](C)NC(=O)Cn2nnc3ccccc3c2=O)cc1
InChIKey: VDXSDOHBTDMGFG-CYBMUJFWSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 352.39, ALogP 1.55, HBA 6, HBD 1, PSA 86.11, QED 0.73
Compound (SMILES): CCCc1nnc2c(Oc3ccc(NS(=O)(=O)c4cc(Cl)ccc4OC)cc3)nc3ccccc3n12
InChIKey: JTZBKOVVHITLRP-UHFFFAOYSA-N
Target: Urea transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62668
Assay: Inhibition of rat UT-A1 expressed in MDCK cells incubated for 15 mins by fluorescence plate reader assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 524, ALogP 5.49, HBA 8, HBD 1, PSA 107.71, QED 0.29
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1
InChIKey: LZCYPTIOTUIRQV-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 27 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS67
Assay: Agonist activity at human GPR27 expressed in HEK293 cells co-expressing FnLArrb2.GPR27V2LFc assessed as induction of beta-arrestin recruitment incubated for 10 mins measured followed by addition of D-luciferin by firefly-luciferase complementation assay
Measurement: EC50 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 435.33, ALogP 5.07, HBA 3, HBD 1, PSA 66.48, QED 0.61
Compound (SMILES): COc1cccc(OC)c1-c1ccc(-c2cnc3cc(-c4cnn(C)c4)ccn23)s1
InChIKey: KLSHWIBNWRYPMS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5' FAM-EPLYWSFPA peptide as a substrate in the presence of ATP incubated for 60 mins by microfluidics assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 416.51, ALogP 5.15, HBA 7, HBD 0, PSA 53.58, QED 0.4
Compound (SMILES): COc1cccc(-c2cn(Cc3cccc4ccccc34)c3cccc(-c4ccccc4C(=O)O)c23)c1
InChIKey: XRQBYGKJAKJADI-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mc1-1 (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 483.57, ALogP 7.88, HBA 3, HBD 1, PSA 51.46, QED 0.26
Compound (SMILES): CCN(c1cccc(OC)c1)S(=O)(=O)C1CC2OC1C(c1ccc(NC(=O)CCCCCCC(=O)O)cc1)=C2c1ccc(O)cc1
InChIKey: MFLNGDSGFMBHLJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha LBD assessed as inhibition constant measured after 2 hrs by microplate reader
Measurement: Ki = 153.47 nM (pChEMBL 6.809999942779541)
Descriptors: MW 648.78, ALogP 6.07, HBA 7, HBD 3, PSA 142.47, QED 0.17
Compound (SMILES): CN(C)c1ccc(/C=C/c2ncc([N+](=O)[O-])n2CCOC(=O)c2nccc3ccccc23)cc1
InChIKey: NSGQMZRMTSKCDT-FMIVXFBMSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SGC-7901 cell extract by TRAP assay
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 457.49, ALogP 4.43, HBA 8, HBD 0, PSA 103.39, QED 0.22
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1ncnc3sc-2cc13
InChIKey: JLGSMHXQKQKWLO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full length p110alpha (1 to 1068 residues) expressed in baculovirus-infected Sf21 cells by ADP-Hunter Plus assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 530.59, ALogP 3.87, HBA 9, HBD 2, PSA 136.06, QED 0.33
Compound (SMILES): COc1ccc(F)cc1[C@@H]1C[C@H]1CNCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: GZSCSKUGXORHGO-QFBILLFUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 396.46, ALogP 3.84, HBA 4, HBD 2, PSA 63.35, QED 0.54
Compound (SMILES): COc1cc(/C=C/c2nc(NCc3ccncc3)c3sccc3n2)cc(OC)c1OC
InChIKey: JYFFTVGXUBGZJH-SNAWJCMRSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of LPS induced NO-dependent iNOS activity in mouse RAW 264.7 cells preincubated for 1 hrs followed by LPS stimulation and measured after 24 hrs by Griess reagent based assay
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 434.52, ALogP 4.89, HBA 8, HBD 1, PSA 78.39, QED 0.42
Compound (SMILES): C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(-c4ccc(C#N)cc4)ccn3)cc2)c(C(N)=O)n1N
InChIKey: BSKXMMBGZJNNLH-DEOSSOPVSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (2 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 560.62, ALogP 3.79, HBA 8, HBD 3, PSA 173.02, QED 0.23
Compound (SMILES): CC(C)(C)OC(=O)N1CCCC(CNCCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)C1
InChIKey: PAIRCARNMCVGAC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in CHO-K1 membrane incubated for 60 mins by solid scintillation counting analysis
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 513.66, ALogP 4.49, HBA 7, HBD 1, PSA 89.87, QED 0.45
Compound (SMILES): Cc1ncnc2c1ccn2[C@@H]1C[C@@H]2[C@H](Cc3ccc4cc(F)c(N)nc4c3)CC[C@]2(O)[C@H]1O
InChIKey: CKKZPYGYLPGVCZ-VCFPWYINSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) assessed as inhibition of symmetric dimethylation of arginine incubated for 3 days by fluorescence based cellular target engagement assay
Measurement: EC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 447.51, ALogP 3.31, HBA 7, HBD 3, PSA 110.08, QED 0.44
Compound (SMILES): Cc1cc(OCCCn2c(C)c(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c(C)c2C(=O)O)cc(C)c1Cl
InChIKey: JQQPMDQMQDNKBO-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins fluorescence polarization-based competitive binding assay
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 520.99, ALogP 5.28, HBA 7, HBD 1, PSA 128.74, QED 0.23
Compound (SMILES): CC(=O)Nc1ccc(Nc2cnnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccccc5)c4)cc23)cc1
InChIKey: NNSDRVJQCWFCOP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 545.02, ALogP 5.85, HBA 7, HBD 3, PSA 125.97, QED 0.22
Compound (SMILES): O=C(NNC1C2CC3CC1CC(Cl)(C3)C2)c1ccc(C(F)(F)F)cc1
InChIKey: SIULYFIPBJFTAV-UHFFFAOYSA-N
Target: Envelope phospholipase OPG057 (SINGLE PROTEIN), Vaccinia virus (strain Western Reserve) (VACV) (Vaccinia virus (strainWR))
UniProt: P04021
Assay: Inhibition of p37 in Vaccinia virus Copenhagen infected in African green monkey Vero cells assessed as reduction in viral reproduction incubated for 4 days by neutral red dye based colorimetric analysis
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 372.82, ALogP 4.13, HBA 2, HBD 2, PSA 41.13, QED 0.62
Compound (SMILES): C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: YFUZVOLEKQFVCQ-FFXRMZKPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro preincubated for 30 mins followed by addition of (Dabcyl)KTSAVLQSGFRKM(Glu) peptide substrate and measured after 1.5 hrs by FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 600.76, ALogP 3.15, HBA 7, HBD 4, PSA 151.93, QED 0.24
Compound (SMILES): CC[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCNC(=O)c3cc(cc(c3)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](c3ccccc3)C(=O)N2)C(=O)NC[C@@H](C(=O)N[C@@H](CCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC1=O
InChIKey: TXRNPJHCFVOFRI-UZHJVEDNSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His6-tagged KRas G12V mutant (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as reduction in Ras/GST-fused Raf RBD interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 2149.46
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4ccc(Cl)cc4)c(=O)n(C)c3n2)cc1
InChIKey: BKKLKDBGZYFYHB-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate incubated for 30 mins in presence of [gamma33P]ATP by radiometric hotspot kinase assay
Measurement: IC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 478, ALogP 5.11, HBA 7, HBD 1, PSA 72.28, QED 0.36
Compound (SMILES): CC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(N)c2c(=O)n1-c1ccccc1
InChIKey: QTUZUSSFUQCQFS-HNNXBMFYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system measured after 60 mins in presence of ATP by ATP-competitive binding assay
Measurement: IC50 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 412.46, ALogP 3.2, HBA 8, HBD 3, PSA 127.4, QED 0.38
Compound (SMILES): O=C(O)CCc1ccc2[nH]c(-c3ccc(Cl)cc3F)cc2c1
InChIKey: APHQGDYXQPGWFD-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/SRE assessed as firefly luciferase activity incubated for 24 hrs by Bright-Glo based serum response element (SRE) luciferase reporter assay
Measurement: EC50 > 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 317.75, ALogP 4.64, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): Nc1nccc2cc(Br)c3cc(C(=O)[O-])ccc3c12.[Na+]
InChIKey: XHHJOZADNBMHKY-UHFFFAOYSA-M
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: Inhibition of HIPK2 (unknown origin) using Ser/Thr 09 as substrate incubated for 60 mins in presence of ATP by Z'-Lyte assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 317.14, ALogP 3.43, HBA 3, HBD 2, PSA 76.21, QED 0.67
Compound (SMILES): CC(=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)N[C@H](CCCN)C(=O)NCCN1CCN(CCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: DFNBPGJCOZOPTQ-JKGMKDQCSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 8.128 nM (pChEMBL 8.09000015258789)
Descriptors: MW 931.16, ALogP -0.51, HBA 13, HBD 10, PSA 306.54, QED 0.04
Compound (SMILES): COc1ccc(CCN(Cc2ccc(C(=O)O)cc2)c2nc3cccnc3s2)cc1
InChIKey: UVWJTFKLFFDQAD-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Binding affinity to human N-terminal His6-tagged 15N-labelled KRS (1 to 207 residues) expressed in Escherichia coli BL21(DE3) measured by flourescence based binding titration assay
Measurement: Kd = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 419.51, ALogP 4.65, HBA 6, HBD 1, PSA 75.55, QED 0.45
Compound (SMILES): N#CCN(c1ccnc(Nc2ccc(C#N)cc2)n1)c1c(F)cc(-c2ccc(C#N)cc2)cc1F
InChIKey: BVZVXSXPRBRJFE-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 L100I mutant incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: EC50 = 47.8 nM (pChEMBL 7.320000171661377)
Descriptors: MW 463.45, ALogP 5.57, HBA 7, HBD 1, PSA 112.42, QED 0.37
Compound (SMILES): Fc1cc2c(-c3ccc4ccccc4n3)c[nH]c2c(F)c1F
InChIKey: UFKOZNUPDJEQLC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human LNCaP cells harboring eGFP/ARRIPB incubated for 3 days by fluorescence method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 298.27, ALogP 4.8, HBA 1, HBD 1, PSA 28.68, QED 0.5
Compound (SMILES): Fc1ccc(-c2ccc(-c3cnc4ccccn34)s2)cc1
InChIKey: AZRYPLGGZRABKC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5' FAM-EPLYWSFPA peptide as a substrate in the presence of ATP incubated for 60 mins by microfluidics assay
Measurement: IC50 = 5850 nM (pChEMBL 5.230000019073486)
Descriptors: MW 294.35, ALogP 4.87, HBA 3, HBD 0, PSA 17.3, QED 0.52
Compound (SMILES): Cc1nc([C@H](CN)NC(=O)NC(=O)c2ccc(Cl)cc2)sc1CO
InChIKey: DSYKMDFICKXSSE-NSHDSACASA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of gp120 in HIV-1 subtype B #11578 harboring pseudotyped Env pWEAUd15.410.5017 infected in human TZM-bl cells assessed as reduction in viral infection pretreated for 30 mins before viral infection and measured after 3 days by luciferase based single cycle infection assay
Measurement: IC50 > 54000 nM (pChEMBL 4.26800012588501)
Descriptors: MW 368.85, ALogP 1.74, HBA 6, HBD 4, PSA 117.34, QED 0.64
Compound (SMILES): COc1cc(/C=C/c2ccc(NC(=O)C3CCC3)cc2)c(/C=C/[N+](=O)[O-])c(OC)c1
InChIKey: VCEQTUZSPHIDCX-UXKPLKHMSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS-stimulated mouse bone marrow-derived macrophages assessed as reduction in IL-1beta secretion preincubated for 30 mins followed by nigericin addition and measured after 30 mins by ELISA
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 408.45, ALogP 4.86, HBA 5, HBD 1, PSA 90.7, QED 0.38
Compound (SMILES): O=C(NC[C@H]1[C@H]2C[C@H](Oc3ccnc4ccc(F)cc34)C[C@@H]12)c1ccc(Cl)cc1
InChIKey: YNQNZOOVNCLJBO-GNGRWXFLSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 410.88, ALogP 4.86, HBA 3, HBD 1, PSA 51.22, QED 0.65