lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)cnn1C
InChIKey: RPUNCBUJNMVQOD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1R expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 317.39, ALogP 2.36, HBA 5, HBD 1, PSA 73.22, QED 0.87
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4c(Cl)cccc4Cl)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: HPXJMIHAPZWQKM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) phosphorylation after 1 hr by ELISA
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 649.57, ALogP 6.3, HBA 8, HBD 1, PSA 93.23, QED 0.19
Compound (SMILES): N#Cc1cccc(N2CCN(CCCCNC(=O)c3ccc(-c4ccsc4)cc3)CC2)c1
InChIKey: AWLLDUFWUOASGN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of 2,3-dimethoxy-5-[125I]-iodo-N-[9-benzyl-9-azabicyclo[3.3.1]nonan-3beta-yl]benzamide from human dopamine D3 receptor expressed in HEK293 cells measured after 60 mins by gamma counting analysis
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 444.6, ALogP 4.62, HBA 5, HBD 1, PSA 59.37, QED 0.52
Compound (SMILES): C(=C(\Cn1ccnn1)c1ccccc1)\c1ccccc1
InChIKey: HRGDVJIJXNLPLL-GHRIWEEISA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human CYP19A1 using DBF as substrate measured after 1 hr by fluorescence assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 261.33, ALogP 3.52, HBA 3, HBD 0, PSA 30.71, QED 0.67
Compound (SMILES): O=C1CC(NC(=O)c2c(Cl)cc(Cl)cc2Cl)C(=O)N1
InChIKey: LBWIBZYKUVIBKH-UHFFFAOYSA-N
Target: Cereblon isoform 4 (SINGLE PROTEIN), Magnetospirillum gryphiswaldense
UniProt: A4TVL0
Assay: Inhibition of MANT-uracil binding to wild-type Magnetospirillum gryphiswaldense CRBN isoform 4 by FRET assay
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 321.55, ALogP 1.79, HBA 3, HBD 2, PSA 75.27, QED 0.82
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)c2c(c1)OC(C)(C)c1cnn(-c3ccc(Cl)c(Cl)c3)c1-2
InChIKey: NMZKSCKVWMBBLG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 EBNA cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 2324 nM (pChEMBL 5.630000114440918)
Descriptors: MW 501.5, ALogP 8.73, HBA 4, HBD 0, PSA 36.28, QED 0.29
Compound (SMILES): CCOC(=O)c1cnn(-c2ccccn2)c1-n1nnc2ccccc2c1=O
InChIKey: MPUDTYAJIZVZRO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) using arachidonic acid as substrate preincubated for 20 mins followed by substrate addition measured at 1 sec interval up to 60 secs by chemiluminescence assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 362.35, ALogP 1.54, HBA 9, HBD 0, PSA 104.79, QED 0.51
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CC(c4nc5ccccc5[nH]4)C3)cc1)C2=O
InChIKey: MBHLAHGJFBPVGL-UUYOSTAYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 464.48, ALogP 3.52, HBA 5, HBD 2, PSA 118.38, QED 0.45
Compound (SMILES): C=CC(=O)Nc1nc(-c2ccc3ccccc3c2)cs1
InChIKey: CLVCOALJOHOARZ-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of CMFDA binding to human N-terminal 6x-His-tagged GSTO1-1 preincubated for 30 mins followed by CMFDA addition and measured after 30 mins by in-gel fluorescence binding assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 280.35, ALogP 4.09, HBA 3, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)COCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O)[C@@H](C)O
InChIKey: JQGJEQLIZMESNU-IMQFLISUSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1588.79
Compound (SMILES): COc1ncc(-c2ccc3ncc(-c4nnc(C)o4)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: HHWDJQYDXDBKRO-UHFFFAOYSA-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 using PIP2 as substrate measured after 1 hr by kinase-glo assay
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 498.47, ALogP 3.84, HBA 9, HBD 1, PSA 124.51, QED 0.37
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccoc3)cc2)n(Cc2csc(N3CCCCC3)n2)c1
InChIKey: CGHDOKGYOHQNKY-UHFFFAOYSA-N
Target: Dynamin-1-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: O00429
Assay: Inhibition of DRP1 (unknown origin) using GTP as substrate incubated for 20 mins by malachite green reagent based colorimetric assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 446.58, ALogP 5.8, HBA 6, HBD 1, PSA 63.3, QED 0.41
Compound (SMILES): COc1cccc(-c2ccc(Nc3cc(=O)n(O)c(=O)n3C)cc2)c1
InChIKey: XRZDPBCHSTWHKX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in DNA 3'-end cleavage using HTS2 substrate
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 339.35, ALogP 2.2, HBA 7, HBD 2, PSA 85.49, QED 0.71
Compound (SMILES): CC(C)(C)CNc1nccc(NCCCN)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GIRGUQPPFMSNOH-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of 40 nM [3H]-histamine from human H4R expressed in Sf9 cell membranes co-expressing Gia2 and beta1gamma2 by competition binding assay
Measurement: Ki = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 237.35, ALogP 1.7, HBA 5, HBD 3, PSA 75.86, QED 0.66
Compound (SMILES): C[C@H](C[C@H](O)C(=O)C(C)(C)O)C1=C2[C@@H](O)[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4C[C@@H](O)[C@]3(C)[C@@]2(C)CC1
InChIKey: VSOVLWBNQCAWIG-OXQYMIKVSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of FXR (unknown origin) transfected in HepG2 cells co-expressing pBSEP/pGL4.74 incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 10190 nM (pChEMBL 4.989999771118164)
Descriptors: MW 520.71, ALogP 2.94, HBA 7, HBD 5, PSA 135.29, QED 0.35
Compound (SMILES): Cc1nc(C(=O)NCCc2ccccc2)cs1
InChIKey: ANHDEFXUCGKMMU-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha transcriptional activity in hypoxia-induced human HCCLM3 cells co-transfected with luciferase reporter plasmid containing five copies of HREs and pRL-SV40 plasmid encoding Renilla luciferase incubated with compound under normoxia for 1 hr followed by hypoxia induction and measured after 24 hrs by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 55700 nM (pChEMBL 4.25)
Descriptors: MW 246.34, ALogP 2.42, HBA 3, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: OMQZWITWUGADCS-ORXCCPBESA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 16461.9 nM (pChEMBL 4.78000020980835)
Descriptors: MW 2866.52
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CC[C@@H](O)C2)CC1
InChIKey: PICHAYNTYNMQDD-CQSZACIVSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of PLA2G7 derived from human PC3 cell lysates preincubated for 30 mins followed by JW912 addition after 30 mins by gel-based ABPP assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 523.4, ALogP 4.02, HBA 5, HBD 1, PSA 56.25, QED 0.6
Compound (SMILES): COc1ccc(-n2c(-c3ccc(C#N)c(F)c3)nc(C(=O)N3CC(CN)C3)c2C)cc1F
InChIKey: UZYQKDPLAGNHBY-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 437.45, ALogP 3.04, HBA 6, HBD 1, PSA 97.17, QED 0.66
Compound (SMILES): CCc1sc2ncnc(N[C@H](Cc3ccccc3OC)C(=O)O)c2c1-c1cccc(Cl)c1C
InChIKey: NMXPPJNMGXWERA-GOSISDBHSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from TEV-fused His-tagged human Mcl-1 expressed in Escherichia coliBL21(DE3) pLysS cells after 2 hrs by fluorescence polarization assay
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 482.01, ALogP 6, HBA 6, HBD 2, PSA 84.34, QED 0.32
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)CC2
InChIKey: WNXOUIPEUXEGTL-CQSZACIVSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of N-(3-Chlorophenyl-4,6-t2)-4-nitrobenzo[c][1,2,5]oxadiazol-5-amine binding to his-tagged HIF-2alpha PAS-B domain (unknown origin) measured after 1 hr by scintillation proximity assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 347.37, ALogP 2.87, HBA 5, HBD 1, PSA 87.39, QED 0.92
Compound (SMILES): Cc1ccc(CCc2ccnn2-c2nnc(N3CCC(C(=O)NC4CCCCC4C)CC3)s2)nc1
InChIKey: JYZNZGFWMZHQSU-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated with cells followed by SAG addition measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 493.68, ALogP 4.12, HBA 8, HBD 1, PSA 88.83, QED 0.53
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CNC(=O)c1ccc(OS(=O)(=O)F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PHSXLFKGIDKEJS-ZMVGRULKSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of biotinylated AVPF from N-terminal His tagged recombinant human XIAP-BIR3 Lys311Ala mutant expressed in Escherichia coli BL21(DE3) cells incubated for 8 hrs by DELFIA
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 634.69, ALogP -0.69, HBA 9, HBD 5, PSA 206.1, QED 0.17
Compound (SMILES): N#Cc1cccc(OC(=O)N2CCC(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)c1
InChIKey: MBFIJHZHYJVGLC-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human His6-tagged MGL expressed in Escherichia coli BL21(DE3) cells using AHMMCE as substrate preincubated for 15 mins followed by substrate addition measured at 15 mins interval for 3 hrs by fluorescence assay
Measurement: IC50 = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 465.38, ALogP 6.91, HBA 3, HBD 0, PSA 53.33, QED 0.42
Compound (SMILES): Cl.Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCCCOc2ccccc2)n1
InChIKey: STBQYXFKQZWGQL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase using dihydrofolate as substrate in presence of NADPH by UV-vis spectrophotometry analysis
Measurement: Ki = 18.41 nM (pChEMBL 7.739999771118164)
Descriptors: MW 382.89, ALogP 4.75, HBA 5, HBD 2, PSA 87.05, QED 0.55
Compound (SMILES): CCCCCCCCc1ccc(OC(C)C(=O)Cn2nnc(-c3ccc(C(=O)OC)cc3)n2)cc1
InChIKey: BTFWAZWQOMDIFS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate after 60 mins by fluorescence-based HPLC analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 478.59, ALogP 5.07, HBA 8, HBD 0, PSA 96.2, QED 0.24
Compound (SMILES): c1ccc(CN2CCC(Cn3cc(Cc4cccc5ccccc45)nn3)CC2)cc1
InChIKey: MHFSZJNPDVJQJK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 7060 nM (pChEMBL 5.150000095367432)
Descriptors: MW 396.54, ALogP 4.93, HBA 4, HBD 0, PSA 33.95, QED 0.46
Compound (SMILES): C[C@@H](NC(=O)C1CC1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](C)NC(=O)C5CC5)s4)cc3)cc2)s1
InChIKey: DFWGZRQPMXCTRU-DDADIKCBSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7 replicon cells assessed as reduction in subgenomic viral RNA replication treated for 2 days followed by compound washout and subsequent compound dosing measured after 1 day by SEAP reporter gene assay
Measurement: EC50 = 115.4 nM (pChEMBL 6.940000057220459)
Descriptors: MW 736.96, ALogP 6.76, HBA 8, HBD 2, PSA 124.6, QED 0.18
Compound (SMILES): O=C(N/N=C1\CCc2c(Cl)ccc(O)c21)c1cccc(S(=O)(=O)NC2CCCCC2)c1
InChIKey: PJTKEASKVGRQBX-LYBHJNIJSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 461.97, ALogP 3.74, HBA 5, HBD 3, PSA 107.86, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)C2CCN(c3nccn4ccnc34)CC2)cc1Cl
InChIKey: ZIXREJUQQIIMAT-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of strep-tagged and His-tagged full length MALT1 protease (1 to 824 residues) (unknown origin) expressed in baculovirus infected insect cells using AMC-coupled tetrapeptide LRSR as substrate incubated for 50 mins followed by substrate addition and measured after 4 hrs by fluorescence based assay
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 385.86, ALogP 3.25, HBA 6, HBD 1, PSA 71.76, QED 0.75
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2c(F)cccc21
InChIKey: VYJTVHQPRHYCQH-ZFIFVKQDSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of biotinylated AVPF from N-terminal His tagged recombinant human XIAP-BIR3 domain (253 to 347 residues) expressed in Escherichia coli BL21(DE3) cells incubated for 8 hrs by DELFIA
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 578.64, ALogP 1.85, HBA 7, HBD 3, PSA 133.91, QED 0.37
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1cccc(C(=O)N3CCN(c4ncccn4)CC3)c1)C2=O
InChIKey: ZNPIDBLWNIOEOK-HKWRFOASSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 455.47, ALogP 2.15, HBA 7, HBD 1, PSA 118.72, QED 0.6
Compound (SMILES): C[C@H]1SC(N)=N[C@](C)(c2cc(NC(=O)c3cnc(F)cn3)ccc2F)C12CC(F)(F)C2
InChIKey: JRFUBDYDGFCKBP-MLCYQJTMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells expressing betaAPP assessed as reduction in amyloidbeta (1 to 40 residues) level incubated for 24 hrs by HTRF assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 453.47, ALogP 4.09, HBA 6, HBD 2, PSA 93.26, QED 0.68
Compound (SMILES): COc1cc(OC)c2nnc3c(c(-c4ccccc4Cl)nn3C)c2c1
InChIKey: WEVKYPBCKKMPHE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human N-terminal His-tagged PDE10A2 expressed in HEK293 cells using cAMP as substrate measured after 60 mins
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 354.8, ALogP 3.85, HBA 6, HBD 0, PSA 62.06, QED 0.56
Compound (SMILES): N[C@H]1CC[C@@H](S(=O)(=O)N2CCC(NC(=O)c3cc(C4CC4)on3)CC2)CC1
InChIKey: RWIMJVNJGHMMOP-OTVXOJSOSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate assessed as 3H-MEKK2 methylation incubated for 40 mins by scintillation proximity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 396.51, ALogP 1.35, HBA 6, HBD 2, PSA 118.53, QED 0.78
Compound (SMILES): COC(=O)c1c(NC(=O)NC23CC4CC(CC(C4)C2)C3)sc2c1CCCC2
InChIKey: KGXFPOQNZRQJAA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1R expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 388.53, ALogP 4.5, HBA 4, HBD 2, PSA 67.43, QED 0.75
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: QWAOGTZSTNBZRG-OXXYMZMYSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 2140.55
Compound (SMILES): CN(C)c1ccc(-c2cc3nccnc3c(NCCCCN)n2)cn1
InChIKey: QEJOFXISUMFQBD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant SYK expressed in baculovirus using Biotin-AAAEEIYGEI as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 337.43, ALogP 2.3, HBA 7, HBD 2, PSA 92.85, QED 0.64
Compound (SMILES): COC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C)[C@H]1Cc1c[nH]c2ccccc12.O=C(O)C(F)(F)F
InChIKey: WXVHUWJZNLIRBY-NZVWQYCTSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NAW4
Assay: Inhibition of Plasmodium falciparum N-terminal His-tagged falcipain-3 (33 residues) expressed in Escherichia coli M15 pREP4 using Z-Leu-Arg-AMC as substrate measured after 30 mins by spectrofluorometric method
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 732.97, ALogP 4.61, HBA 7, HBD 4, PSA 152.94, QED 0.17
Compound (SMILES): Nc1ccc2oc(N3CCN(c4ccccc4)CC3)nc2c1
InChIKey: MIUYMEBXWLYKQI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured for 1 min by DTNB reagent-based spectrophotometric analysis
Measurement: IC50 = 2093 nM (pChEMBL 5.679999828338623)
Descriptors: MW 294.36, ALogP 2.74, HBA 5, HBD 1, PSA 58.53, QED 0.74
Compound (SMILES): c1ccc(-c2ccc(CC3(COc4cccnc4)CCCNC3)cc2)cc1
InChIKey: MVAMSEODAREJMD-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]epibatidine from Lymnaea stagnalis acetylcholine-binding protein incubated for 60 mins followed by 3 hrs incubation in dark condition by microbeta counting analysis
Measurement: Ki = 11.72 nM (pChEMBL 7.929999828338623)
Descriptors: MW 358.49, ALogP 4.74, HBA 3, HBD 1, PSA 34.15, QED 0.69
Compound (SMILES): CCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCC)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)(C)C)C(C)C
InChIKey: YSQJEXQXVXLFRN-OSXRLRQSSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 2683.33
Compound (SMILES): C[C@@H]1c2noc(-c3ccc4ccccc4n3)c2CCN1C(=O)c1ccc(F)cc1
InChIKey: YZMKIGLDJXEFEW-CQSZACIVSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonistic activity against NK3R (unknown origin) expressed in CHO cells assessed as inhibition of NKB-induced intracellular calcium flux by Calcium 4 assay
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 387.41, ALogP 4.79, HBA 4, HBD 0, PSA 59.23, QED 0.5
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)/C=C/c2ccncc2)cc1
InChIKey: RVBGFRCCTOHYCF-FPYGCLRLSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human NAMPT using NAM and PRPP as substrates incubated for 90 mins in presence of NMNAT by fluorometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.42, ALogP 3.38, HBA 4, HBD 3, PSA 97.11, QED 0.44
Compound (SMILES): O=C(NO)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: CNGWNOQUKFLVKK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic HDAC substrate-3 by fluorescence assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 267.24, ALogP 1.58, HBA 4, HBD 2, PSA 83.47, QED 0.52
Compound (SMILES): CC(C)CCNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: RSSMMCYCHHCXNL-XEVVZDEMSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) binding to wild-type C-terminal His6-tagged beta-catenin (138 to 781 residues) expressed in Escherichia coli BL21 DE3 measured after 2.5 hrs by fluorescence polarization assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 706.2, ALogP 3.79, HBA 6, HBD 7, PSA 206.79, QED 0.09
Compound (SMILES): O=C(CCc1ccc(-c2cnc3[nH]ccc3c2)cc1)NCCNS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: LQMSDUOEQAWTFX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST/His6-fused FLT3 ITD mutant (R571 to S993 residues) expressed in Sf9 insect cells assessed as residual activity using ULightTM-TK peptide as substrate incubated for 90 mins under dark condition by FRET assay
Measurement: IC50 = 4.074 nM (pChEMBL 8.390000343322754)
Descriptors: MW 517.44, ALogP 4.56, HBA 4, HBD 3, PSA 103.95, QED 0.28
Compound (SMILES): CC(=O)N[C@H]1CC(=O)NCC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: SGOHITNAGBUVHR-UQVOKIMRSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 1834.97
Compound (SMILES): Cc1nc(NC(=O)CCCOc2ccccc2)sc1C
InChIKey: ZVGGYFXTNLKDSE-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 290.39, ALogP 3.56, HBA 4, HBD 1, PSA 51.22, QED 0.83
Compound (SMILES): Cc1cccc(-n2ccc(OCC3CCc4ccccc4O3)cc2=O)c1
InChIKey: YRKXISBGLRTDHT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3R expressed in HEK cells harboring GIRK assessed as reduction in glutamate-induced thallium flux
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 347.41, ALogP 3.92, HBA 4, HBD 0, PSA 40.46, QED 0.72
Compound (SMILES): Cc1cc(OCCCC(=O)Nc2ncc(C(F)(F)F)s2)ccc1Cl
InChIKey: DAJQKWIFTFAQTM-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 378.8, ALogP 4.92, HBA 4, HBD 1, PSA 51.22, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2c(-c3cnn(C4CCN(C)CC4)c3)n[nH]c2c1
InChIKey: BLTXKYZVMMSHDA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 558.61, ALogP 6.94, HBA 5, HBD 2, PSA 78.84, QED 0.25
Compound (SMILES): Cc1nc2ccccc2n1CCCC(=O)Nc1ccc(O)c2ncccc12
InChIKey: OIMSGPLFWKVVTP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using thiopeptide as substrate preincubated for 30 mins followed by substrate addition and measured every mins for 20 min by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.42, ALogP 4.02, HBA 5, HBD 2, PSA 80.04, QED 0.53
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)NC1(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)Cc2ccccc2C1)[C@@H](C)O
InChIKey: HKEIGTQXNFQHLL-FYBSWVSRSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 1581.8
Compound (SMILES): CC[C@@H](O)Cn1c(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc21
InChIKey: YYQGUWHFXVXQOO-GFCCVEGCSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of recombinant His-tagged human BCL6 expressed in Escherichia coli BL21 AI cell incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 371.83, ALogP 2.77, HBA 7, HBD 2, PSA 95.87, QED 0.67
Compound (SMILES): CCCCCCCCNC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: NUWUAXVOJNDVOZ-SANMLTNESA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 assessed as reduction in deacetylase activity using acetylated H3K9 as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by UV-HPLC analysis
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 526.75, ALogP 5.92, HBA 4, HBD 4, PSA 91.49, QED 0.15
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2ccc(-c3ccn4nccc4n3)cc2F)C1
InChIKey: CTCNTIVYWMNJFU-CYBMUJFWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 350.36, ALogP 1.82, HBA 6, HBD 1, PSA 86.32, QED 0.73
Compound (SMILES): COc1cc(CCn2cnc3ccc(-c4c(C)noc4C)cc3c2=O)cc(OC)c1
InChIKey: QSZLXPUMGIIDPD-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in recombinant HEK293 Tet-on cells assessed as inhibition of alpha-beta-methylene-ATP induced calcium release by fluo-4 dye based assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 405.45, ALogP 3.93, HBA 7, HBD 0, PSA 79.38, QED 0.48
Compound (SMILES): O=C(c1cccc2c1C(=O)N(Cc1ccccc1)C2)N1CC[C@H](F)C1
InChIKey: JPGSWTGOWGUNKM-INIZCTEOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human POP pre-incubated for 30 mins before addition of ZGP-pNA substrate by absorbance assay
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 338.38, ALogP 3.03, HBA 2, HBD 0, PSA 40.62, QED 0.86
Compound (SMILES): Cc1ccc(-c2cn(C)c3cc(C(=O)NS(C)(=O)=O)ccc23)cc1
InChIKey: TYUUKNZVFJAZHS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells after 600 secs at -60 mV holding potential by ion works barracuda population patch clamp method
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 342.42, ALogP 2.84, HBA 4, HBD 1, PSA 68.17, QED 0.8
Compound (SMILES): CC(=O)N(C)C1CCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)CC1
InChIKey: PMJUIGQEQOQVFN-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) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 482.61, ALogP 2.01, HBA 10, HBD 1, PSA 113.6, QED 0.58
Compound (SMILES): Clc1ccc(-n2c(-c3ccccc3Cl)nc3c(N4CCC(Nc5ccccn5)CC4)ncnc32)cc1
InChIKey: FQYJIWBVJTULNC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cell membranes
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 516.44, ALogP 6.27, HBA 7, HBD 1, PSA 71.76, QED 0.3
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3ccc(-c4ccccc4Cl)cc3O2)cc1
InChIKey: NZSRGJUNDGYRKV-UGKGYDQZSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in HEK293 cells assessed as increase in intracellular Ca2+ flux by Fluo-4 dye based assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 462.93, ALogP 5.81, HBA 4, HBD 1, PSA 64.99, QED 0.45
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1C(=O)NCCN(C)C
InChIKey: MRQZTKGSYBNYQE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST tagged human recombinant EHMT2 (785 to 1210 residues) expressed in baculovirus infected Sf9 insect cells assessed as reduction in conversion of SAH to AMP using histone H3 as substrate and SAH as cosubstrate incubated for 30 mins by AMP Glo detection assay
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 498.68, ALogP 1.58, HBA 9, HBD 2, PSA 89.1, QED 0.56
Compound (SMILES): CCCn1c(NC(=O)c2ccc3ccccc3n2)nc2cc(C(N)=O)cc(OC)c21
InChIKey: QQIRSQRGUSZXTB-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1 cells assessed as stimulation of IRF3 pathway measured after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.44, ALogP 3.35, HBA 6, HBD 2, PSA 112.13, QED 0.51
Compound (SMILES): Cc1c(S(=O)(=O)NCCCN2CCOCC2)[nH]c2ccccc12
InChIKey: XKVKPRMYBRNDEG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP55940 induced beta arrestin recruitment preincubated for 30 mins followed by addition of CP55940 for 90 mins by chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 337.45, ALogP 1.48, HBA 4, HBD 2, PSA 74.43, QED 0.78
Compound (SMILES): COc1ccc(/C=C/c2nc(NCCCN(C)C)c3ccc([N+](=O)[O-])cc3n2)cc1
InChIKey: RKHCSFNTXMJEBO-KPKJPENVSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 407.47, ALogP 4.08, HBA 7, HBD 1, PSA 93.42, QED 0.32
Compound (SMILES): O=C(Nc1ccc(Nc2ccc([N+](=O)[O-])c3ncnc(O)c23)cc1)c1ccc(Cl)cc1
InChIKey: FZBMJUHSCNEIJC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate measured after 1 hr in presence of ATP by spectrophotometric analysis
Measurement: IC50 = 362.7 nM (pChEMBL 6.440000057220459)
Descriptors: MW 435.83, ALogP 4.89, HBA 7, HBD 3, PSA 130.28, QED 0.3
Compound (SMILES): S=C(Nc1cccnc1)NC1CCN(c2cc(Oc3ccccc3)ccn2)CC1
InChIKey: NYMNEPOLHBYNSJ-UHFFFAOYSA-N
Target: Lysophosphatidylserine lipase ABHD12 (SINGLE PROTEIN), Mus musculus
UniProt: Q99LR1
Assay: Inhibition of JJH350 binding to ABHD12 in mouse brain membrane proteome incubated for 20 mins by CuAAC fluorescence dependent gel-based competitive ABPP assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 405.53, ALogP 4.22, HBA 5, HBD 2, PSA 62.31, QED 0.62
Compound (SMILES): Clc1ccc(-c2nc3sccn3c2CNCCc2ccc(Br)cc2)cc1
InChIKey: PCPYGMOFCFKMRQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human constitutive androstane receptor expressed in HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by One-Glo luciferase reporter gene assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 446.8, ALogP 5.81, HBA 4, HBD 1, PSA 29.33, QED 0.38
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)OCCCn3nnnc3-c3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: VMZBCPDFKYVBKU-VGAPYIBMSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells after 24 hrs in hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 642.93, ALogP 8.29, HBA 7, HBD 1, PSA 90.13, QED 0.19
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O
InChIKey: RICVQJGTRHVHBV-OGWBSBLSSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 1630.85
Compound (SMILES): N#Cc1cccc(-c2ccc(C(=O)N3CCN(Cc4ccc(OC5CCNCC5)c(Cl)c4)CC3)o2)c1
InChIKey: CLCVDBJHCXXTCF-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of Eu-labelled UT2 from recombinant human UT2 receptor expressed in HEK293 cell membranes preincubated for 10 mins followed by Eu-labelled UT2 addition and measured after 90 mins by TRF assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 505.02, ALogP 4.56, HBA 6, HBD 1, PSA 81.74, QED 0.53
Compound (SMILES): Cn1cc2c(nc(N3CCN(C(=O)OC(C)(C)C)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: AGFZTZOOZSHFHR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human adenosine A1 receptor expressed in CHO cells by radioligand competition analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 424.47, ALogP 2.33, HBA 10, HBD 0, PSA 106.82, QED 0.48
Compound (SMILES): CCCNc1cc(-c2ccncc2)nc2cnccc12
InChIKey: RECJYJHOQZNIFA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 264.33, ALogP 3.51, HBA 4, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(C(F)(F)F)c2)CC1
InChIKey: UTJPMNBORNAIAY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [32P]S1P from recombinant human S1PR2 expressed in commercial cell membranes incubated for 60 mins by scintillation counting method
Measurement: IC50 = 362.3 nM (pChEMBL 6.440000057220459)
Descriptors: MW 482.52, ALogP 6.82, HBA 3, HBD 2, PSA 61.8, QED 0.43
Compound (SMILES): C=CCc1cc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2O)c(OC)cc1O
InChIKey: JTYHGMLNQRBMDE-JXMROGBWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate measured after 30 mins
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 394.47, ALogP 5.08, HBA 5, HBD 2, PSA 75.99, QED 0.35
Compound (SMILES): NC(=O)c1cccc(CCCCN(CCC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIKey: PNULRDZZJLVMJS-PJBGZOMASA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of full-length human N-terminal TEV cleavage site NNMT (1 to 270 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL cells using nicotinamide as substrate preincubated for 10 mins in presence of AdoMet followed by substrate addition by fluorescence based SAHH-coupled assay
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 556.62, ALogP -0.36, HBA 12, HBD 6, PSA 228.96, QED 0.14
Compound (SMILES): O=C(O)/C=C/c1ccc(/C(=C(\c2ncc(C(F)(F)F)cc2Cl)C2CCC2)c2ccc(-c3cncs3)cc2)cc1
InChIKey: YYRLAWCWYUQHQA-GWYNGDBJSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal-stripped FBS incubated for 4 hrs by IRDye 800CW/DRAQ5 dye based in-cell Western assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 567.03, ALogP 8.73, HBA 4, HBD 1, PSA 63.08, QED 0.23
Compound (SMILES): Cc1cc2nc(NCc3ccco3)n(Cc3ccccc3)c2cc1C
InChIKey: ZMWCEADFSQNQFV-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QX29
Assay: Inhibition of mouse TRPC5 expressed in Flp-In-T-Rex-HEK293 cells assessed as reduction in rulizole-induced channel current by automated patch clamp method
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 331.42, ALogP 4.91, HBA 4, HBD 1, PSA 42.99, QED 0.57
Compound (SMILES): CC(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCn4cc(CCC(=O)NCC[C@H](NC(=O)[C@H](Cc5ccc(F)c(F)c5)NC(=O)Nc5ccc6c(CN7CCCC7)nn(Cc7c(Cl)cccc7Cl)c6c5)C(=O)NCc5ccccc5)nn4)CC3(C)C)nc12
InChIKey: NMZGJKDZAUPQTR-UAAHGKPPSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at PAR1 in human EAhy926 cells assessed as inhibition of TFLLRN-NH2-induced intracellular calcium mobilization preincubated for 15 mins followed by TFLLRN-NH2 addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1875.99
Compound (SMILES): Cc1cc(/C=C/C(C)(C)C(=O)NC(C)(C)CO)ccc1Cc1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)cc1C(C)C
InChIKey: MWKPZSAYDCWXQK-MNTZPKNGSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as reduction in sodium-dependent glucose uptake after 1 hr in presence of [14C]-methyl-alpha -D-glucopyranoside by microbeta counting method
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 585.74, ALogP 2.86, HBA 8, HBD 7, PSA 159.71, QED 0.22
Compound (SMILES): COc1ccc(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@@H]2O)cc1O
InChIKey: MLWOGXLYVLMHAS-GMGOHGFSSA-N
Target: Synaptojanin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15056
Assay: Inhibition of C-Myc/DDK-tagged human recombinant SYNJ2 expressed in HEK293T cells assessed as reduction in 5'-phosphatase activity incubated for 8 mins using fluorescently-labeled PI(3,4)P2 probe and Tapp1 PH-domain as detector protein by fluorescence polarization competitive assay
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 530.48, ALogP 1.33, HBA 11, HBD 6, PSA 200.28, QED 0.16
Compound (SMILES): O=c1/c(=C\c2ccc(Cl)cc2Cl)sc2n1CN(c1ccccc1)CN=2
InChIKey: FOJUZQPVBDQHLM-LZYBPNLTSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of recombinant HCV genotype 1a NS5B polymerase coincubated with HCV international ribosome entry site template sequence containing nucleotide residues 21-371 of HCV 5'-untranslated Escherichia coli DNA polymerase I region incubated for 3 hrs by scintillation/luminescence counter method
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 390.3, ALogP 3.1, HBA 5, HBD 0, PSA 37.6, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(-n2cc(CN3CCc4ccccc43)nn2)cc1
InChIKey: YPALQOYGSABOFG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human recombinant TRPV1 expressed in CHO-K1 cells co-expressing aequorin incubated for 2.5 mins in presence of ATP followed by capsaicin addition by luminescence assay
Measurement: IC50 = 22573 nM (pChEMBL 4.650000095367432)
Descriptors: MW 332.45, ALogP 4.13, HBA 4, HBD 0, PSA 33.95, QED 0.72
Compound (SMILES): O=C(/C=C/C1=Cc2c(ccc3ccccc23)OC1)c1ccc([N+](=O)[O-])cc1
InChIKey: YFRJCYZCCDXDIT-VZUCSPMQSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 7770 nM (pChEMBL 5.110000133514404)
Descriptors: MW 357.37, ALogP 4.96, HBA 4, HBD 0, PSA 69.44, QED 0.29
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(Cl)c(-c2ccc3c(c2)OCCc2cc(-c4[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)nc4Cl)sc2-3)[nH]1)C(C)C
InChIKey: BCYIKOBGUUKWOL-NSIYGSDQSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 2a infected in human Huh7.5/J6/JFH1/EMCVIRES/hRlucNeo cells assessed as inhibition of replicon levels incubated for 72 hrs by luciferase reporter gene assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 855.85, ALogP 7.53, HBA 10, HBD 4, PSA 183.87, QED 0.13
Compound (SMILES): Oc1ccc(-c2ccc(CNCCc3c[nH]c4ccc(F)cc34)o2)cc1
InChIKey: YKUHLXRZNYUNSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cells after 1 hr by microbeta plate reader analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 350.39, ALogP 4.6, HBA 3, HBD 3, PSA 61.19, QED 0.45
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(C)C)C(C)C
InChIKey: JESXHROOPSCDQG-WVCSKYFTSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 2488.79
Compound (SMILES): Fc1ccccc1-c1cn(Cc2ccc(-c3cn[nH]c3)cc2)nn1
InChIKey: OTJLQOSBMKGOAA-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie-2 (unknown origin) after 1 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 5.46 nM (pChEMBL 8.260000228881836)
Descriptors: MW 319.34, ALogP 3.52, HBA 4, HBD 1, PSA 59.39, QED 0.63
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1)c1cccc(-c2ccccn2)c1
InChIKey: JFMOGUHGUYVDEE-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 353.4, ALogP 2.37, HBA 4, HBD 2, PSA 88.16, QED 0.69
Compound (SMILES): CCc1c(S(=O)(=O)NCCc2ccc(N(C)C)cc2)[nH]c2ccc(Cl)cc12
InChIKey: UNTZMDWGKLHYQA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP55940 induced beta arrestin recruitment preincubated for 30 mins followed by addition of CP55940 for 90 mins by chemiluminescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 405.95, ALogP 3.97, HBA 3, HBD 2, PSA 65.2, QED 0.62