lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3ncc(-c4ccc(-c5cccc(Cl)c5)s4)n3c2)cc1
InChIKey: ISFGPQBYGRIPKJ-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 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 465, ALogP 6.45, HBA 5, HBD 0, PSA 51.44, QED 0.31
Compound (SMILES): N=C(N)NCC(=O)NCCCC[C@H](NC(=N)N)C(=O)NCCN1CCC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC12CCCCC2
InChIKey: XMGOOMRAWIECBH-WCSIJFPASA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 KP-5mvcR gp120 interaction with CD4 in human TZM-bl cells assessed as decrease in viral entry by MTT assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 662.24, ALogP 0.3, HBA 7, HBD 10, PSA 243.44, QED 0.06
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1c[nH]c3ccccc13)N(C(=O)C(F)(F)F)CC2
InChIKey: YRXHBVUGBAVDED-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D (83 to 416 residues) expressed in Escherichia coli BL21 (DE3) assessed as hydrolysis of [3H]-cAMP measured after 30 mins by Scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.42, ALogP 4.42, HBA 3, HBD 1, PSA 54.56, QED 0.68
Compound (SMILES): CCn1c(SCCCCCC(=O)O)nnc1-c1ccncc1
InChIKey: PDLOUVHDFHRGFU-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human full-length recombinant HDAC2 preincubated for 5 mins followed by HDAC substrate addition and further incubated for 45 mins by fluorescence microplate reader assay
Measurement: IC50 = 26390 nM (pChEMBL 4.579999923706055)
Descriptors: MW 320.42, ALogP 3.1, HBA 6, HBD 1, PSA 80.9, QED 0.56
Compound (SMILES): Cc1c(C2=NOC(C)(C)C2=O)cccc1-c1cnc(NC(=O)c2c(F)cccc2F)cn1
InChIKey: AQPYVJQWAVKAEM-UHFFFAOYSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Inhibition of PHA-stimulated IL2 secretion in human Jurkat T cells preincubated for 10 mins followed by PHA addition and measured after 20 to 24 hrs by ELISA
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 436.42, ALogP 4.06, HBA 6, HBD 1, PSA 93.54, QED 0.67
Compound (SMILES): Cc1ccc(CCNC(=O)Nc2ccc(Cl)cc2)o1
InChIKey: REVDEFGJQXHQNV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells overexpressing Galpha16 assessed as inhibition of CP55940-stimulated calcium mobilization preincubated for 15 mins followed by agonist addition and measured every 1 sec for 90 secs by Calcium-3 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 278.74, ALogP 3.61, HBA 2, HBD 2, PSA 54.27, QED 0.9
Compound (SMILES): COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(C)c4)c(=O)n3c2)c1
InChIKey: GCRWKLYAHPSXTA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human N-terminal GST fusion tagged FGFR1 cytoplasmic domain (398 to 822 residues) expressed in baculovirus infected Sf21 insect cells in presence of ATP at Km concentration
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 431.5, ALogP 3.66, HBA 8, HBD 0, PSA 73.89, QED 0.44
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)C1Cc1ccccc1C
InChIKey: ORTNHDWAKYRVJF-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of CES2 in human liver microsomes assessed as reduction in substrate hydrolysis using fluorescein diacetate as substrate preincubated for 3 mins followed by substrate addition and measured after 20 mins by fluorescence analysis
Measurement: IC50 = 46460 nM (pChEMBL 4.329999923706055)
Descriptors: MW 278.36, ALogP 3.58, HBA 2, HBD 0, PSA 32.67, QED 0.84
Compound (SMILES): Oc1ccccc1-c1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIKey: BPZMTSRVPSGZIV-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q16881
Assay: Inhibition of TrxR1 (unknown origin) assessed as reduction in DTNB to TNB by colorimetric assay
Measurement: IC50 = 9.21 nM (pChEMBL 8.039999961853027)
Descriptors: MW 306.24, ALogP 4.13, HBA 4, HBD 1, PSA 59.15, QED 0.77
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3COC[C@@H]32)cc2c1OC[C@H]2c1ccccc1C
InChIKey: ITEHNYFTVZUGQX-VNTMZGSJSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 392.46, ALogP 2.25, HBA 4, HBD 2, PSA 76.66, QED 0.84
Compound (SMILES): Cc1cccc(N(CC(F)(F)F)S(=O)(=O)C2CC3OC2C(c2ccc(NC(=O)CCCCCCC(=O)O)cc2)=C3c2ccc(O)cc2)c1
InChIKey: JZHAGQGGCFMNGH-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 = 659.57 nM (pChEMBL 6.179999828338623)
Descriptors: MW 686.75, ALogP 6.91, HBA 6, HBD 3, PSA 133.24, QED 0.16
Compound (SMILES): C[C@H](NC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCN)NC(=O)[C@@H]1CNC(=O)c2cc3cc(c2)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](c2ccccc2)C(=O)N[C@@H](CCCCNC3=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(N)=O
InChIKey: ZZHAGRRZMNLUDT-DVUSIBPJSA-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 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 2206.51
Compound (SMILES): CCCC(c1nc2ccc(Br)cc2c(=O)n1CC)N1C[C@@H](C)N[C@@H](C)C1
InChIKey: XEPZKTXACHAXBF-UUVAVEHKSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 421.38, ALogP 3.7, HBA 5, HBD 1, PSA 50.16, QED 0.8
Compound (SMILES): COc1cccc(CCn2c3c(c4c(OCCCCCCCCCCOc5ccc6c(c5)-c5c(c7c(n5CCc5ccccc5)CC(C)CC7=O)C6=O)cccc42)C(=O)c2ccccc2-3)c1
InChIKey: NOBSUIWVNPVGPC-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 transfected in human HEK293 cells assessed as inhibition of mitoxantrone efflux measured after 30 mins by FACS Calibur cytometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 879.11, ALogP 12.7, HBA 8, HBD 0, PSA 88.76, QED 0.07
Compound (SMILES): CN(C)CCNC(=O)c1ccc(CCNc2ncnc3ccc(C#N)cc23)cc1
InChIKey: TXRZTYGHELIRIH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 in human HT1080 cells assessed as inhibition of IPTG-induced CMV-GFP expression by Hoechst 33342 staining-based fluorescence assay
Measurement: EC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 388.48, ALogP 2.45, HBA 6, HBD 2, PSA 93.94, QED 0.62
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Cl)cc1)n1ccc2cccnc21
InChIKey: DSOGRVXFFHERIV-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 transfected in COS7 cells using pNP-TMP as substrate incubated for 35 mins
Measurement: IC50 = 10360 nM (pChEMBL 4.989999771118164)
Descriptors: MW 335.77, ALogP 2.64, HBA 5, HBD 1, PSA 81.06, QED 0.78
Compound (SMILES): Cc1nc2c([C@H](C)c3ccc(C(F)(F)F)cc3)nn(CCC(F)(F)F)c2c(=O)[nH]1
InChIKey: NUXIXNIJGPRTBX-SECBINFHSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2
Measurement: Ki = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 418.34, ALogP 4.55, HBA 4, HBD 1, PSA 63.57, QED 0.63
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)nc2)CC1
InChIKey: JNAOGJWOQFVLOM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 57.4 nM (pChEMBL 7.239999771118164)
Descriptors: MW 463.9, ALogP 4.78, HBA 7, HBD 2, PSA 69.21, QED 0.56
Compound (SMILES): Oc1cc(-c2ncc3c(N4CC5CCC(C4)N5)nc(OCC45CCCN4CCC5)nc3c2F)c2c(Cl)cccc2c1
InChIKey: SVDARLQVJBVTRW-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Displacement of Cy5-labelled tracer from biotinylated GDP-loaded human recombinant KRAS G12D mutant (1 to 169 residues) measured after 60 mins by TR-FRET assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 575.09, ALogP 5.29, HBA 8, HBD 2, PSA 86.64, QED 0.33
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: IPPNDMWEPHFWFT-PLGODJQZSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of human alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1708.96
Compound (SMILES): CC(NC(=O)Nc1ccc(C(=O)N2CCCCC2)cc1)C12CC3CC(CC(C3)C1)C2
InChIKey: URIYBJNAYURITC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using PHOME as substrate measured after 10 mins by fluorescent based assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 409.57, ALogP 5.04, HBA 2, HBD 2, PSA 61.44, QED 0.73
Compound (SMILES): Cc1nccc(N2CCCc3nc(C4(NC(=O)c5ccc(F)cc5)CC4)ccc32)n1
InChIKey: KKAMMYSFTPLTDH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 403.46, ALogP 3.82, HBA 5, HBD 1, PSA 71.01, QED 0.72
Compound (SMILES): COc1c(C)cc(/C=C/C(=O)c2ccc(NC(=O)Nc3ccc(C)cc3)cc2)cc1C
InChIKey: UGNJKENOQWQDTN-VGOFMYFVSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells infected with FLA-ST assessed as inhibition of LPS- induced IL-1beta production by ELISA
Measurement: IC50 = 38700 nM (pChEMBL 4.409999847412109)
Descriptors: MW 414.51, ALogP 6.16, HBA 3, HBD 2, PSA 67.43, QED 0.37
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CC(C)C)[C@H](O)CNc1ccc(C(C)(C)C(=O)O)cc1
InChIKey: DEEPXWSCXVEGKU-BRCBRZHNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE-1 (unknown origin) using H-Ile-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-NH2 peptide as substrate incubated for 90 mins by analytical HPLC analysis
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 703.9, ALogP 2.86, HBA 9, HBD 8, PSA 220.18, QED 0.1
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Cc2ccc(Cl)c(Cl)c2)CC1
InChIKey: BZIYSYABJSRIDC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced TRPV1 activation by FLIPR method
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 460.33, ALogP 5.5, HBA 3, HBD 1, PSA 45.23, QED 0.64
Compound (SMILES): CC(C)[C@H](NC(=O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1)C(=O)O
InChIKey: NLOJNLTYJHXVAM-KRWDZBQOSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 429.82, ALogP 4.78, HBA 3, HBD 2, PSA 75.63, QED 0.66
Compound (SMILES): C/C(=C\Cc1c(O)c(Cl)c(C)c(C(=O)O)c1O)CC/C=C(\C)CC[C@H](O)C(C)(C)O
InChIKey: ZQFWSYDTCLDZBG-WZEZXNNGSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant N-terminal His-tagged human DHODH (31 to 395 residues) expressed in Escherichia coli using DL-dihydroorotic acid as substrate and Q0 as coenzyme by DCIP based assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 440.96, ALogP 4.89, HBA 5, HBD 5, PSA 118.22, QED 0.33
Compound (SMILES): CC(C)(Cc1ccc(F)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: JWQMTWCFNZSLNR-DEOSSOPVSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 476.55, ALogP 4.59, HBA 3, HBD 3, PSA 95.5, QED 0.4
Compound (SMILES): NCCCCc1cn(-c2ccc(-c3nc(-c4cccc(-c5csc(-c6ccc(-n7cc(CCCCN)nn7)cc6OCCN6CCNC6=O)n5)c4)cs3)c(OCCN3CCNC3=O)c2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: LXELEDFZDMIGOY-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of Trypanosoma brucei TryR oxidoreductase activity using TS2 as substrate by spectrophotometric assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 929.15, ALogP 5.8, HBA 16, HBD 4, PSA 222.38, QED 0.06
Compound (SMILES): O=C(N[C@H]1CCN(c2nccn3ccnc23)C1)[C@H]1CCCN(C(=O)[C@H]2C[C@@H]3CC[C@H]2O3)CC1
InChIKey: BPFXGFIUYTXZRN-VYJAJWGXSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Binding affinity to CXCR7 (unknown origin) assessed as inhibition constant
Measurement: Ki = 889 nM (pChEMBL 6.050000190734863)
Descriptors: MW 452.56, ALogP 1.62, HBA 7, HBD 1, PSA 92.07, QED 0.76
Compound (SMILES): Cc1cc(Nc2cc(C)[nH]n2)nc(N2CCC3(CCCN(C(C)c4ccc(-n5cc(F)cn5)nc4)C3=O)CC2)n1
InChIKey: KOQVSAGLGZWLGS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET wild type (unknown origin)
Measurement: IC50 = 92.99 nM (pChEMBL 7.03000020980835)
Descriptors: MW 544.64, ALogP 4.25, HBA 9, HBD 2, PSA 120.75, QED 0.37
Compound (SMILES): Cc1ccc(CN2CCN(C(=O)C(=O)Nc3cc4ccn(C)c4cc3F)CC2)cc1
InChIKey: OFGFRLZEVYDOSA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In-HEK293 cells co-expressing RIC-3 assessed as potentiation of PNU282987-induced calcium influx measured after 10 mins by FLIPR assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 408.48, ALogP 2.91, HBA 4, HBD 1, PSA 57.58, QED 0.68
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cc(=O)[nH]c(=O)[nH]3)CC2)nc2c1CSCC2
InChIKey: WBANJOYTOZICHA-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation into protein incubated for 1 hrs by ELISA
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 545.67, ALogP 3.66, HBA 9, HBD 3, PSA 139.79, QED 0.38
Compound (SMILES): C=C(CC(O)(C(=O)O)C(F)(F)F)C(=O)O
InChIKey: BXEDABZIAFVUQI-UHFFFAOYSA-N
Target: Methylcytosine dioxygenase TET2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6N021
Assay: Binding affinity to human recombinant TET2 (1099 to 1936) catalytic domain assessed as dissociation constant by micro-scale thermophoresis analysis
Measurement: Kd = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 228.12, ALogP 0.4, HBA 3, HBD 3, PSA 94.83, QED 0.6
Compound (SMILES): COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(Br)cc2)o1
InChIKey: VLCXHHDFHWGHDP-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 420.29, ALogP 4.24, HBA 6, HBD 1, PSA 77.25, QED 0.6
Compound (SMILES): Cc1cc(Nc2cc(C)[nH]n2)nc(N2CCC3(CCCN([C@@H](C)c4ccc(-n5cc(F)cn5)cc4F)C3=O)CC2)n1
InChIKey: SAOJVGXKSANEIE-FQEVSTJZSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET wild type (unknown origin)
Measurement: IC50 = 1.39 nM (pChEMBL 8.859999656677246)
Descriptors: MW 561.64, ALogP 4.99, HBA 8, HBD 2, PSA 107.86, QED 0.34
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)N2CCC[C@H](OC)C2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: YILOYOGEUIDELY-IWJIAYOXSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human proteasome subunit beta-5i chymotrypsin like activity using SUC-ANW-AMC as flurogenic substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 37.7 nM (pChEMBL 7.420000076293945)
Descriptors: MW 594.71, ALogP 2.02, HBA 7, HBD 3, PSA 138.6, QED 0.3
Compound (SMILES): CS(=O)(=O)N1CC(NC(=O)N2CCc3c(cnn3-c3cccc(F)c3)C2)C1
InChIKey: ZPVROHZRMJNSNA-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human HPGDS assessed as reduction in PGD2 formation using PGH2 as substrate by mass spectrometry
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 393.44, ALogP 0.72, HBA 5, HBD 1, PSA 87.54, QED 0.83
Compound (SMILES): COc1cc2c(cc1Cl)nc(OC)n2CCNC(C)=O
InChIKey: BVSLRGAPRGQWNC-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[1251]-iodomelatonin from human MT2 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 297.74, ALogP 1.84, HBA 5, HBD 1, PSA 65.38, QED 0.91
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)NCc2ncco2)nn1C1CCCC1
InChIKey: RWIJUYOOMDLGIL-QFIPXVFZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 40 mins by TR-FRET assay
Measurement: EC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 578.71, ALogP 4.35, HBA 9, HBD 2, PSA 123.75, QED 0.31
Compound (SMILES): CC(C)C(c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O)N1CCCCS1(=O)=O
InChIKey: HZCRPQODUQCNNZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor expressed in CHO cells by radioligand competition binding assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 428.53, ALogP 4.46, HBA 3, HBD 1, PSA 70.24, QED 0.67
Compound (SMILES): CCc1nc(Nc2ccc(OC(F)(F)F)cc2)nc(-c2ccc(OC)cc2)n1
InChIKey: HTMKRGARYLIMGL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as increase in Ach-induced current at -90 mV membrane potential by two electrode voltage-clamp assay
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 390.37, ALogP 4.75, HBA 6, HBD 1, PSA 69.16, QED 0.65
Compound (SMILES): O=C(O)c1ccc(Cl)c2c1[nH]c1c3ccc(C(F)(F)F)cc3oc12
InChIKey: UHBYURHTVOBWFN-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BKca channel (unknown origin) by cell-based fluorescence assay
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 353.68, ALogP 5.44, HBA 2, HBD 2, PSA 66.23, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(OCc4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: NGSZOUOYMONWDK-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 618.71, ALogP 5.6, HBA 8, HBD 2, PSA 137.4, QED 0.2
Compound (SMILES): COc1cc2c(cc1OCC1CC1)CCN1CC(CC(C)C)C(O)CC21
InChIKey: HSVRNWDLNHQKIR-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DTBZ binding to VMAT2 in rat brain incubated for 30 mins by liquid scintillation spectrometry analysis
Measurement: IC50 = 5.99 nM (pChEMBL 8.220000267028809)
Descriptors: MW 359.51, ALogP 3.81, HBA 4, HBD 1, PSA 41.93, QED 0.84
Compound (SMILES): CN(Cc1ccccc1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: SSROYXRSWQPVAZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 10130 nM (pChEMBL 4.989999771118164)
Descriptors: MW 308.3, ALogP 4.37, HBA 1, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): Cc1c(CN2CCN(C(=O)c3cc4cccc(C(N)=O)c4o3)CC2)sc2c(N3CCOCC3)nc(-c3ccc(N)nc3)nc12
InChIKey: RJIZKFOPJCXLAT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using biotin-NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 612.72, ALogP 3.28, HBA 11, HBD 2, PSA 156.94, QED 0.29
Compound (SMILES): Cc1ccc(-c2nc3c(N)ncn(Cc4c(Cl)cccc4Cl)c-3n2)cc1
InChIKey: JWSZGUZSPRYQOD-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of recombinant human LMPTP-A using OMFP or pNPP as substrate by fluorescence assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 384.27, ALogP 4.69, HBA 5, HBD 1, PSA 69.62, QED 0.56
Compound (SMILES): C[C@H](O)CNc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)ncn1
InChIKey: BUJLMFKZIJWAPL-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of TNNI3K (unknown origin)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 447.42, ALogP 4.72, HBA 6, HBD 4, PSA 108.4, QED 0.42
Compound (SMILES): O=C(CCc1ccccc1)N1CCC(O)(CN2C=Nc3cc(NCCc4ccccc4)ccc3C2O)CC1
InChIKey: JHXHGKAMOMNQMH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant USP7 catalytic domain (unknown origin) using UbA10 as substrate incubated with substrate for 75 mins followed by compound addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 15310 nM (pChEMBL 4.820000171661377)
Descriptors: MW 512.65, ALogP 4.29, HBA 6, HBD 3, PSA 88.4, QED 0.4
Compound (SMILES): O=C(N[C@@H](CCCCN[C@H]1C[C@@H]1c1ccccc1)C(=O)NCc1cccc(C(F)(F)F)c1)c1ccc(-c2ccccc2)cc1
InChIKey: SVRXJVGEJNTFDZ-CEUYOYMZSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal hexahistidine-tagged human LSD1 (1 to 852 amino acids) expressed in Escherichia coli BL21 (DE3) cells using H3K4me2 peptide as substrate preincubated for 5 mins followed by substrate addition and measured for 30 mins by peroxidase-coupled method
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 599.7, ALogP 7.1, HBA 3, HBD 3, PSA 70.23, QED 0.14
Compound (SMILES): COc1ccc(OC)c(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)OC)cc3)c2C)c1
InChIKey: LJPCPXYDKHSNBM-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 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 431.51, ALogP 3.31, HBA 8, HBD 0, PSA 92.54, QED 0.57
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-GVXSCFBNSA-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 = 43.91 nM (pChEMBL 7.360000133514404)
Descriptors: MW 555.66, ALogP 3.44, HBA 5, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): C[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(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC1=O
InChIKey: HNBFMKKNDOEBNW-SKLDWCINSA-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 1760.98
Compound (SMILES): c1cnn2ncc(-c3ccnc(N4CC5(COC5)C4)n3)c2c1
InChIKey: PFAOPPMBIRSOQU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of Kinase tracer 236 from biotinylated DYRK1A (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 294.32, ALogP 1.02, HBA 7, HBD 0, PSA 68.44, QED 0.7
Compound (SMILES): C/C(=C\CC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1)CC/C=C(\C)CCC(=O)O
InChIKey: LAVCYAUSHCEKED-KYVGBUAPSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX expressed in Escherichia coli BL21 (DE3) cells preincubated for 10 mins followed by arachidonic acid addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 414.59, ALogP 6.72, HBA 3, HBD 2, PSA 66.76, QED 0.44
Compound (SMILES): CN(C)C(=O)CNc1ccc2c(c1)C[C@@H](NC[C@H](O)c1ccc(O)c(CCO)c1)CC2
InChIKey: SYZFCJKHFMUOAG-REWPJTCUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in CHO cells assessed as increase in cAMP level incubated for 30 mins by immunoassay
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 427.55, ALogP 1.61, HBA 6, HBD 5, PSA 105.06, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(OC)c(O)c(OC)c2)C(C)C)cc1
InChIKey: BDPJBXBDASBMKE-SGJYFDFBSA-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 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 598.72, ALogP 3.62, HBA 8, HBD 3, PSA 134.63, QED 0.24
Compound (SMILES): NCCCCc1cn(-c2ccc(-c3nc(-c4ccc5c(c4)OCC5)cs3)c(OCCN3CCNC3=O)c2)nn1.O=C(O)C(F)(F)F
InChIKey: FDMUICROIBDLGM-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant His-tagged Leishmania infantum TryR oxidoreductase activity expressed in Escherichia coli BL2(DE3) using TS2 as substrate by spectrophotometric assay
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 545.67, ALogP 3.68, HBA 9, HBD 2, PSA 120.42, QED 0.28
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccccc1Nc1cccc(Br)c1
InChIKey: XAGPQKIKCKGZPH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 assessed as fluorescence by microplate reader
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 434.34, ALogP 5.65, HBA 2, HBD 3, PSA 56.92, QED 0.37
Compound (SMILES): CSc1ccccc1NC1=C(c2ccccc2C(F)(F)F)C(=O)NC1=O
InChIKey: DCMFAJFUAUDBKN-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 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 378.38, ALogP 3.91, HBA 4, HBD 2, PSA 58.2, QED 0.63
Compound (SMILES): COc1cc(C(C)=O)c(C)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIKey: RTPVFHLNGWTLNH-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 441.55, ALogP 4.23, HBA 7, HBD 0, PSA 91.15, QED 0.55
Compound (SMILES): CCOC(=O)/C(=C\c1ccc(B(O)O)cc1)C(=O)c1sc(Nc2ccccc2)nc1N(C)C
InChIKey: CSUGMTOOLJPXJN-JXAWBTAJSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 (unknown origin) by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: EC50 = 7150 nM (pChEMBL 5.150000095367432)
Descriptors: MW 465.34
Compound (SMILES): COc1ccc2ncc(F)c(C(O)C[C@H]3OC[C@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1
InChIKey: IBUUDJJQWLQLAV-PRYQSJQGSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase supercoiling activity assessed as reduction in supercoiling pBR322 DNA by measuring relaxation by bromophenol blue staining based TAE gel method
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 501.54, ALogP 2.17, HBA 10, HBD 3, PSA 127.72, QED 0.44
Compound (SMILES): CC(C)C(=O)N1CCc2cc(CNC(=O)c3ccco3)ccc21
InChIKey: FDHACLNPTJLGTC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 in human Hela cells
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 312.37, ALogP 2.75, HBA 3, HBD 1, PSA 62.55, QED 0.94
Compound (SMILES): Fc1ccc2c(C3CCN(CCCOc4ccc(CN5CCCCC5)cc4F)CC3)noc2c1
InChIKey: FFUYAMBLAURQHK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 469.58, ALogP 5.74, HBA 5, HBD 0, PSA 41.74, QED 0.39
Compound (SMILES): O=C(Cc1ccc(F)c(Cl)c1)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1
InChIKey: YSYJLTKGECRQCM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced TRPV1 activation by FLIPR method
Measurement: Ki = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 446.23, ALogP 5.2, HBA 3, HBD 1, PSA 46.92, QED 0.55
Compound (SMILES): Cn1c(=O)c(-c2ccc(Cl)cc2Cl)cc2cnc(Nc3cccc(S(C)(=O)=O)c3)nc21
InChIKey: DHLDFZDYTZKHEN-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of recombinant RIPK2 (unknown origin) using RS repeat peptide as substrate preincubated for 5 mins followed by substrate and ATP addition and further incubated for 2 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 475.36, ALogP 4.45, HBA 7, HBD 1, PSA 93.95, QED 0.47
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n(CC(C)C)c12
InChIKey: MLTXFGXFWPBTLM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human PBMC assessed as reduction in LPS-induced IL-6 secretion incubated for 18 to 24 hrs by MSD assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 366.42, ALogP 3.81, HBA 6, HBD 1, PSA 85.94, QED 0.59
Compound (SMILES): Cc1nc2c([C@H](C)c3cccc(C(F)(F)F)c3)nn(CCO)c2c(=O)[nH]1
InChIKey: MBICUHUREYXDMW-SECBINFHSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 366.34, ALogP 2.59, HBA 5, HBD 2, PSA 83.8, QED 0.74
Compound (SMILES): O=C(Nc1nc2cc(O)c(O)cc2s1)c1ccc(-c2ccccc2)cc1
InChIKey: AVYZWRLSSXRNIK-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of ZIKV NS2B-NS3 protease expressed in Escherichia coli BL21(DE3) using Boc-Gly-Arg-Arg-AMC as substrate by FRET assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 362.41, ALogP 4.63, HBA 5, HBD 3, PSA 82.45, QED 0.46
Compound (SMILES): CC(C)C(O)(C(=O)O)c1ccc(-c2ccc3ccccc3c2)[nH]c1=O
InChIKey: UQOOVEPSYQCYEG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor expressed in CHO cells by radioligand competition binding assay
Measurement: Ki = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 337.38, ALogP 3.12, HBA 3, HBD 3, PSA 90.39, QED 0.68
Compound (SMILES): c1ccc([C@@H]2CCC[C@H](CCN3CCN(c4ccccc4)CC3)O2)cc1
InChIKey: BEZXRTIXFCIASE-PKTZIBPZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane measured after 120 mins by solid scintillation counting method
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 350.51, ALogP 4.51, HBA 3, HBD 0, PSA 15.71, QED 0.79
Compound (SMILES): C/C(=C\CC[C@]1(C)C=Cc2c(cc(C)c(C(=O)O)c2O)O1)C/C=C\C(C)(C)O
InChIKey: OZKNZJWGIWERQZ-SZXDNUTDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate preincubated with substrate for 10 mins followed by enzyme addition and measured for 10 mins by absorbance based analysis
Measurement: IC50 = 68100 nM (pChEMBL 4.170000076293945)
Descriptors: MW 386.49, ALogP 5.01, HBA 4, HBD 3, PSA 86.99, QED 0.57
Compound (SMILES): O=C(O)c1cccc(Oc2ccc(Cl)cc2Cl)c1
InChIKey: YPUMRLRMRBLVOR-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 283.11, ALogP 4.48, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): O=C(O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1
InChIKey: XADPXIHQQNNXFK-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 330.69, ALogP 4.64, HBA 2, HBD 1, PSA 46.53, QED 0.89
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)nc2)CC1
InChIKey: YLTAJZAGZXAKKF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 491.91, ALogP 4.7, HBA 7, HBD 2, PSA 86.28, QED 0.53
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCCN/C(=N\C#N)Nc4cccnc4)cc23)c1
InChIKey: WZVDJOCODASVRT-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) using nicotinamide and pyrophosphate as substrate incubated for 60 mins and measured for 30 mins at 5 mins interval by colorimetric assay
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 548.65, ALogP 5.63, HBA 8, HBD 3, PSA 129.37, QED 0.06
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1)C(=O)NC(=O)[C@@H](N)CCCN.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: IUQOTECUSULCDW-BMCJDKOGSA-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 = 1.514 nM (pChEMBL 8.819999694824219)
Descriptors: MW 860.12, ALogP 0.85, HBA 12, HBD 9, PSA 260.37, QED 0.05
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2C)ncn1
InChIKey: FWRYZOIOCJCFQT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of TNNI3K (unknown origin)
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 417.39, ALogP 5.28, HBA 5, HBD 3, PSA 88.17, QED 0.53
Compound (SMILES): C=CC(=O)N1CCC[C@H](CC(=O)N2Cc3[nH]c4ccccc4c3C[C@@H]2C(=O)NC)C1
InChIKey: JZCPISYHINOJCA-FOIQADDNSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human N-terminal His-tagged BTK expressed in baculovirus infected in Sf9 cells incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 408.5, ALogP 1.98, HBA 3, HBD 2, PSA 85.51, QED 0.76
Compound (SMILES): O=C(NC1CCN(Cc2cccc(Cl)c2)CC1)c1cc2cc([N+](=O)[O-])c(O)c(O)c2oc1=O
InChIKey: LHOGGILZMWKDSL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 Reverse transcriptase RNase H expressed in Escherichia coli using 5'-UUUUUUUUUAGGAUACAUAUGGUUAAAGU-3' oligonucleotide as substrate and DNA21P as primer in presence of [gamma32P]-ATP by PAGE analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 473.87, ALogP 3.16, HBA 8, HBD 3, PSA 146.15, QED 0.22
Compound (SMILES): NCCC(=O)N1Cc2cc(S(=O)(=O)CC3CC3)ccc2C1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: XKYUKJQHZRMYIM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORC2 assessed as inhibition of SRC1-derived coactivator peptide by TR-FRET assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 593.55, ALogP 3.55, HBA 6, HBD 3, PSA 129.8, QED 0.4
Compound (SMILES): C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(N)c(Cl)cc(Cl)c4F)c(Cl)cc23)C[C@@H]1CC#N
InChIKey: UAMGUBVJXVAZNT-SFHVURJKSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP-loaded His-tagged KRAS G12C mutant (2 to 182 residues) (unknown origin) assessed as inhibition of SOS1-catalyzed nucleotide exchange preincubated for 1 hr followed by SOS1 addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 6.66 nM (pChEMBL 8.180000305175781)
Descriptors: MW 694, ALogP 6.55, HBA 9, HBD 1, PSA 144.93, QED 0.14
Compound (SMILES): Cc1ccc(OC2CCN(C(=O)NCc3ccc4c(ccn4C)c3)C2)cc1
InChIKey: CSDRNUIYDPTBBR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In-HEK293 cells co-expressing RIC-3 assessed as potentiation of PNU282987-induced calcium influx measured after 10 mins by FLIPR assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 363.46, ALogP 3.85, HBA 3, HBD 1, PSA 46.5, QED 0.77
Compound (SMILES): COc1ccccc1C1CC1CNCCCCCOc1ccc2c(c1)NC(=O)CC2
InChIKey: VPLIPKULMVANPA-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 = 259.2 nM (pChEMBL 6.590000152587891)
Descriptors: MW 408.54, ALogP 4.52, HBA 4, HBD 2, PSA 59.59, QED 0.54
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: NPTYEQVKIVHBRN-PSWJWLENSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Partial agonist activity at mouse MC1R expressed in HEK293 cells assessed as induction of cAMP level incubated for 2 hr by alphaScreen assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 765.92, ALogP 0.75, HBA 7, HBD 11, PSA 283.29, QED 0.03
Compound (SMILES): CCCC1(c2ccccc2)NC(=O)N(Cc2ccc(C(=O)NO)cc2)C1=O
InChIKey: USKGAOJIWZYNCF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-LeuGlyLy-s(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs by fluorescence microtiter plate reader assay
Measurement: IC50 = 50.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 367.41, ALogP 2.55, HBA 4, HBD 3, PSA 98.74, QED 0.42
Compound (SMILES): CN(C)c1nccc(-c2cnn3ccccc23)n1
InChIKey: PMYJAYOENJJEMC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of Kinase tracer 236 from biotinylated DYRK1A (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 239.28, ALogP 1.86, HBA 5, HBD 0, PSA 46.32, QED 0.68
Compound (SMILES): NC1(c2ccc(-c3cc(C(=O)O)cc(-n4cc(-c5ccc(C(F)(F)F)cc5)nn4)c3)cc2)CC1
InChIKey: QNNRHVRVRGGULX-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of fluorescent antagonist binding to human P2Y14 receptor expressed in CHO cells preincubated with compound for 30 mins followed by fluorescent antagonist addition and measured after 30 mins by flow cytometry analysis
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 464.45, ALogP 5.27, HBA 5, HBD 2, PSA 94.03, QED 0.42
Compound (SMILES): CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
InChIKey: KFEUJDWYNGMDBV-RPHKZZMBSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity to human Gal-1 assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 383.35, ALogP -5.25, HBA 11, HBD 8, PSA 198.4, QED 0.23
Compound (SMILES): Cc1c(F)nccc1[C@H]1CC[C@@H]([C@@H](C)NC(=O)c2ccc(Cl)cc2)CC1
InChIKey: BKKNXJMEJMBLAM-OAGGEKHMSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells preincubated for 2 hrs followed by recombinant human IFNgamma stimulation and measured after 18 hrs by fluorescence based microplate reader assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 374.89, ALogP 5.27, HBA 2, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): Cc1nc(C(C)NC(=O)c2[nH]cc(Cc3ccc(C(F)(F)F)nc3)c2C)no1
InChIKey: KRBLOUONZFSNTG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21-DE3 using L-dihydroorotate as substrate by steady-state DCIP method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.37, ALogP 3.51, HBA 5, HBD 2, PSA 96.7, QED 0.69
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)Nc1ccc(Oc2ncnc3cc(N(C)C)ccc23)cc1
InChIKey: XFYTWGXUSXMWIC-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human recombinant GST-CSF1R (residues L534 to C972) expressed in Sf9 insect cells using poly(Glu,Tyr) as substrate incubated for 20 mins by ATP Kinase Glo assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 463.93, ALogP 5.79, HBA 6, HBD 2, PSA 88.61, QED 0.38
Compound (SMILES): CCOP(=O)(/C=C/C(N)c1ccccc1)OCC
InChIKey: WCXMLXQQBANWOS-ZHACJKMWSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of recombinant Plasmodium falciparum falcipain-2 expressed in Escherichia coli M15 assessed as reduction in free AMC release using Z-FR-AMC as a substrate measured over 30 mins by fluorometric assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 269.28, ALogP 3.47, HBA 4, HBD 1, PSA 61.55, QED 0.77
Compound (SMILES): Cc1ccc(-c2cc3cc(CCC(=O)O)ccc3[nH]2)c(C)c1
InChIKey: UVFKKMFKDCIEAA-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 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 293.37, ALogP 4.47, HBA 1, HBD 2, PSA 53.09, QED 0.75
Compound (SMILES): COc1ccc(Cl)cc1C1CC1CNCCCCOc1ccc2c(c1)NC(=O)CC2
InChIKey: AODRELZHCYHJFT-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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 428.96, ALogP 4.79, HBA 4, HBD 2, PSA 59.59, QED 0.53
Compound (SMILES): CC(C)c1ccc(-c2cc(Nc3ccnc4cc(-c5ccc(S(C)(=O)=O)cc5)ccc34)ccn2)cc1
InChIKey: VUJRJPOHSZQOBV-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human TGFbeta receptor 1 in human HEK293 cells preincubated for 24 hrs followed by addition of TGFbeta1 and measured after 24 hrs by luciferase based assay
Measurement: IC50 = 7542 nM (pChEMBL 5.119999885559082)
Descriptors: MW 493.63, ALogP 7.23, HBA 5, HBD 1, PSA 71.95, QED 0.27
Compound (SMILES): O=S(=O)(Nc1cccc(F)n1)c1cc(F)c(O[C@H]2CCN(CC(F)(F)F)C[C@@H]2c2ccccc2)cc1F
InChIKey: WSTNZILNGXCYBM-APWZRJJASA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 by automated voltage clamp electrophysiology
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 545.51, ALogP 5.1, HBA 5, HBD 1, PSA 71.53, QED 0.33