lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNCCN1C(=O)CSC1c1ccc(Cl)cc1Cl.Cl
InChIKey: IBMUWEZSMNLUMD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae AchE1 using acetylthiocholine iodide as substrate by spectrophotometric Ellman's method
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.23, ALogP 2.79, HBA 3, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): C=C1CC[C@@](C)([C@H](C)CC(=O)C[C@]2(C(=O)O)C[C@H]3C[C@@H]4[C@@]5(C)CCC[C@@](C)(C(=O)O)[C@@H]5CC[C@]42C=C3C(C)C)[C@@]12CCC1=C2CC[C@@H]2[C@@H]1CC[C@H](O)C2(C)C
InChIKey: FKZAVNPFFNXAAA-CKZXVAIJSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibition of ACL (unknown origin) incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 757.11, ALogP 10.98, HBA 4, HBD 3, PSA 111.9, QED 0.21
Compound (SMILES): C[C@@H]1CC[C@@H]2[C@@H](C1)OC(C)(C)O[C@]2(C)CN1CCC(Cc2ccccc2)CC1
InChIKey: OEGYYLQTELLVBC-UTADQONYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain membrane sigma 1 receptor assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 385.59, ALogP 5.29, HBA 3, HBD 0, PSA 21.7, QED 0.7
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cc(-c4ccc(OCCN5CCOCC5)c(Cl)c4)[nH]n3)cc2)no1
InChIKey: FKEOXCUELRSBSF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to RET (unknown origin) assessed as dissociation constant in presence of ATP by FRET based Z'-Lyte assay
Measurement: Kd = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 565.07, ALogP 6.04, HBA 7, HBD 3, PSA 117.54, QED 0.24
Compound (SMILES): C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(N[C@@H](C)c4ccccc4)nc(Cl)nc32)[C@@H]1O
InChIKey: KDXYZCRYZVURRJ-PYWVMKBISA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of soluble C-terminal 6His-tagged recombinant human CD73 (27 to 547 residues) expressed in CHO cells incubated for 1 hr by malachite green based spectrophotometer assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 622.03, ALogP 2.44, HBA 11, HBD 5, PSA 189.15, QED 0.09
Compound (SMILES): c1ccc(Oc2cccc(NCc3ccc(OCCCn4ccnc4)cc3)c2)cc1
InChIKey: FSHQUHKNWXJGKE-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as inhibition of calcium influx measured for 300 secs in presence of Cav1 blocker, nifedipine by FLIPR assay
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 399.49, ALogP 5.76, HBA 5, HBD 1, PSA 48.31, QED 0.34
Compound (SMILES): CN1C(=O)CCC(N2Cc3ccc(S(=O)(=O)F)cc3C2=O)C1=O
InChIKey: AMHYHMMSUWYWOK-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Inhibition of N-terminal fused Nano Luc CRBN in HEK293T cells by NanoBRET CRBN engagement assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 340.33, ALogP 0.45, HBA 5, HBD 0, PSA 91.83, QED 0.58
Compound (SMILES): CC(C)(O)Cn1cc(-c2cnc3nc2N[C@H](CO)c2ccccc2OCCCCc2cc(ccc2C#N)N3)cn1
InChIKey: DSSNAGYVGTYAGH-AREMUKBSSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using MBP protein as substrate in presence of ATP preincubated for 15 mins followed by substrate addition and measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 539.64, ALogP 4.59, HBA 10, HBD 4, PSA 141.14, QED 0.29
Compound (SMILES): Cc1nn(C)c(C)c1-c1cc(NS(=O)(=O)c2ccccn2)cc(-c2ccnc3nc[nH]c23)c1F
InChIKey: FWAVOHUMWGEFHO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (K57-E168) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by 5-FAM-labeled (+)-JQJ based FP competition assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 477.52, ALogP 3.98, HBA 7, HBD 2, PSA 118.45, QED 0.4
Compound (SMILES): CC(=O)NCCNCc1cccc(-c2nc3ccc(Br)c(C)c3[nH]2)c1
InChIKey: GCUBETQHPADNFF-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Binding affinity to human VISTA assessed as dissociation constant by SPR assay
Measurement: Kd = 1155 nM (pChEMBL 5.940000057220459)
Descriptors: MW 401.31, ALogP 3.53, HBA 3, HBD 3, PSA 69.81, QED 0.55
Compound (SMILES): Clc1ccc(Cn2cc(-c3c(-c4ccc(Cl)c(Cl)c4)nc4sccn34)nn2)cc1Cl
InChIKey: SEHZBECUENFAIN-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human recombinant GST-tagged CAR LBD incubated for 1 to 4 hrs in presence of fluorescein-labeled PGC1alpha by lanthascreen TR-FRET assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 495.22, ALogP 6.98, HBA 6, HBD 0, PSA 48.01, QED 0.27
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NCCc4ccc(-c5ccccc5)cc4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: YMNBOTNPBAIOQK-APSVEGKFSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 539.6, ALogP 2.06, HBA 10, HBD 4, PSA 153.34, QED 0.25
Compound (SMILES): Nc1ncc(-c2cn(C34CC(C3)C4)c([C@@H](O)C(F)(F)F)n2)cc1OC(F)(F)F
InChIKey: WQVSDKJARWGRQM-MIJJTYSQSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of doxycycline-inducible human DLK transfected in HEK293 cells assessed as reduction in c-Jun phosphorylation at Ser63 residue incubated for 5 hrs
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 408.3, ALogP 3.53, HBA 6, HBD 2, PSA 86.19, QED 0.76
Compound (SMILES): CCS(=O)(=O)N1CC[C@H](Nc2c(Br)cnc3[nH]c(-c4cc(C)n(-c5cccc(C(=O)NCCN(C)C)c5C)c4C)nc23)C1
InChIKey: OYYJQSDINALFRV-NRFANRHFSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of human MLK3 by ATP-competitive binding assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 671.67, ALogP 4.23, HBA 8, HBD 3, PSA 128.25, QED 0.23
Compound (SMILES): O[C@@H](CNCc1ccc(Cl)cc1)Cn1c2ccccc2c2ccccc21
InChIKey: AEKXFKTYWDQZGU-SFHVURJKSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibition of phosphotidylserine liposome-stimulated Dynamin 1 (unknown origin) GTPase activity by malachite green assay
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 364.88, ALogP 4.6, HBA 3, HBD 2, PSA 37.19, QED 0.52
Compound (SMILES): N#Cc1ccc(S(=O)(=O)NCCSC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIKey: VVFJPNQKPZWYEZ-NVQRDWNXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal hexa-histidine tagged recombinant SARS-CoV-2 nsp14 RNA cap N7-methyltransferase activity expressed in Escherichia coli C2566 using GpppAC4 synthetic RNA and [3H]-SAM as substrate incubated for 30 mins by filter binding assay based liquid scintillation counter analysis
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 491.56, ALogP -0.39, HBA 12, HBD 4, PSA 189.27, QED 0.3
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(Cn2nc(-c3ccc(Cl)cc3)ccc2=O)cc1
InChIKey: CTDRKXRPTTXEJF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using [Lys(Ac)9]-Histone H3(1-21)-GGK (Biotin) incubated for 30 mins by dual fluorescence assay
Measurement: IC50 = 55.1 nM (pChEMBL 7.260000228881836)
Descriptors: MW 430.9, ALogP 4.45, HBA 5, HBD 2, PSA 90.01, QED 0.46
Compound (SMILES): CC(C)c1cccnc1C(c1ccccc1F)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: FRCBGGBCKGKZSA-UHFFFAOYSA-N
Target: Mucolipin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IZK6
Assay: Agonist activity at human TRPML1 expressed in HEK293 cells incubated for 1 hr by FLIPR assay
Measurement: EC50 > 48800 nM (pChEMBL 4.311999797821045)
Descriptors: MW 423.96, ALogP 5.91, HBA 3, HBD 0, PSA 19.37, QED 0.51
Compound (SMILES): O=C(/C=C/c1cccs1)N1CCc2ccccc2C1
InChIKey: WBFDFHKJSMLLEN-BQYQJAHWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellmans method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 269.37, ALogP 3.35, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): N#Cc1ccc(Nc2nccc(C(=O)Nc3cnccc3OCC(F)(F)F)n2)cc1
InChIKey: CJHNTUKGOQCWKH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Displacement of FL-KRREILSRRP[ps]ERYR-NH2 from human recombinant N-terminal His6-tagged GSK-3-beta (14 to 306 residues) H355L mutant expressed in baculovirus-infected Sf21 cells incubated for 20 hrs by fluorescence based analysis
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 414.35, ALogP 3.68, HBA 7, HBD 2, PSA 112.82, QED 0.63
Compound (SMILES): C[C@H](Oc1cc(NC(=O)N2CCCC2)c(F)cc1C(=O)Nc1c(F)cccc1Cl)C(F)(F)F
InChIKey: VYLLGCQGNAUQOI-NSHDSACASA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH in MOLM-13 AML cells
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 491.84, ALogP 5.83, HBA 3, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)c2ccc(Cn3nnc4c3-c3ccccc3N(C(=O)CCC(=O)NCCOCCOCCOCCOCCC(=O)NCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCCOP(=O)([O-])N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])c3ccccc3-4)cc2)C(C)C)cc1)C(C)C.[K+].[K+].[K+].[K+].[K+]
InChIKey: PQFFKLVIISVIPM-RQAJKZPKSA-I
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Irreversible inhibition of PSMA (unknown origin) using PAB-Glu-gamma-Glu as substrate incubated for 10 mins by HPLC analysis
Measurement: IC50 = 40.6 nM (pChEMBL 7.389999866485596)
Descriptors: MW 2387.69
Compound (SMILES): Cc1ccccc1C1C=C(c2ccccc2)N=C(Nc2nc(N)nc(N3CCOCC3)n2)O1
InChIKey: XCHGLTVNXCKZME-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP-4 using H-GlyPro-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 132.5 nM (pChEMBL 6.880000114440918)
Descriptors: MW 443.51, ALogP 3.18, HBA 9, HBD 2, PSA 110.78, QED 0.63
Compound (SMILES): Cc1ccccc1-n1nc(C(C)C)c2cc(-c3cn(C)c(C(C)(C)O)n3)c(F)cc2c1=O
InChIKey: HQIBKKYBSKVEKJ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate and CoQ6 as substrate by DCIP dye based spectrophotometry analysis
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 434.52, ALogP 4.58, HBA 6, HBD 1, PSA 72.94, QED 0.51
Compound (SMILES): CNc1nc(NCC2CCNCC2)c2cc(-c3ccccc3)ccc2n1
InChIKey: YLVYCXZZAVEBSL-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM58 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NG06
Assay: Displacement of Ac-DKSDLKAELERKK-C(BODIPY-FL-M)-RLAQIREEKKRKEE-NH2 peptide probe from TRIM58 (279 to 466 residue) (unknown origin) preincubated for 30 mins followed by probe addition by fluorescence polarization method
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 347.47, ALogP 3.75, HBA 5, HBD 3, PSA 61.87, QED 0.66
Compound (SMILES): O=C(Cn1c(=O)c2sc(C3CC3)nc2n2ncc(C3CC3)c12)Nc1ccc(F)cn1
InChIKey: OZDHDOBJQRWKAI-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor transfected in CHO cells assessed as inhibition of alpha,beta-methylene ATP induced intracellular calcium level preincubated for 10 mins followed by alpha,beta-methylene ATP addition and measured immediately by bioluminescence based analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 424.46, ALogP 3.03, HBA 8, HBD 1, PSA 94.18, QED 0.53
Compound (SMILES): CC(C)Nc1nc(NC[C@H](N)c2cccc(Br)c2)nc2c1cnn2C
InChIKey: ANEIVFGUGUWREL-AWEZNQCLSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 404.32, ALogP 3.06, HBA 7, HBD 3, PSA 93.68, QED 0.58
Compound (SMILES): COc1cc(Br)cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c1OC
InChIKey: JQSYOONMRJLOIL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membrane incubated for 90 mins by beta scintillation counter method
Measurement: Ki = 139.5 nM (pChEMBL 6.860000133514404)
Descriptors: MW 394.31, ALogP 4.16, HBA 3, HBD 1, PSA 47.56, QED 0.83
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)c(F)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: IWBIEKJAAQYGMI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin)
Measurement: IC50 = 3.12 nM (pChEMBL 8.510000228881836)
Descriptors: MW 599.59, ALogP 7.1, HBA 7, HBD 2, PSA 97.84, QED 0.15
Compound (SMILES): Cc1c(-c2ccc3cnc(Nc4ccc5c(c4)COC5)nc3c2)cnc2c1NCCO2
InChIKey: OGBMVXIMELSEES-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full-length human GST-tagged HPK1 expressed in baculovirus infected Sf21 insect cells using MBP and ATP as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins by ADP-Glo reagent based assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 411.47, ALogP 4.58, HBA 7, HBD 2, PSA 81.19, QED 0.51
Compound (SMILES): CC(C)NC(=O)N(C)c1cnc2ccc(-c3ccc(OCC4CCCN(C)C4)nc3)cc2n1
InChIKey: PUEDHFJUPJCQKT-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) preincubated with compound for 30 mins followed by substrate addition and measured after 2 hrs by HTRF method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 448.57, ALogP 3.97, HBA 6, HBD 1, PSA 83.48, QED 0.61
Compound (SMILES): COc1nn(C)cc1C(=O)N[S@@]1(=O)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OC)/C=C/C[C@H](C)C1)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
InChIKey: GRGIAFGOQJYTKU-ZRZJLSGHSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of human CYP2C8 assessed as fluorescent metabolites by CYP450 inhibition assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 736.33, ALogP 6.15, HBA 9, HBD 1, PSA 124.35, QED 0.32
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCNC2)cc1
InChIKey: ZKKQXTBHESSSQF-ZKMPZPQNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg peptide as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 519.66, ALogP 2.4, HBA 7, HBD 3, PSA 117.2, QED 0.39
Compound (SMILES): CCCCCCNc1ccc(Cn2c(CCCC)nc3c(N)nc4ccccc4c32)cc1
InChIKey: RFLYWAJUCWHCRB-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human Ramos-blue cells assessed as increase in NFkappaB activation incubated for 72 hrs by quanti-blue/SEAP reporter gene based assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 429.61, ALogP 6.55, HBA 5, HBD 2, PSA 68.76, QED 0.27
Compound (SMILES): N#Cc1c(O)c(C(=O)CCC(=O)O)nc2cc(-c3ccccc3)ccc12
InChIKey: ATQFEMJBLGFLSW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of human recombinant KDM5B assessed as decarboxylation of [1-14C] alphaKG by measuring 14CO2 release using H3K4me3 as substrate incubated for 1 hr
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 346.34, ALogP 3.53, HBA 5, HBD 2, PSA 111.28, QED 0.68
Compound (SMILES): Cn1ncc2c(NCC3CC3)nc(NCC(N)c3ccccc3)nc21
InChIKey: GJHOYENXGJPWOT-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 337.43, ALogP 2.3, HBA 7, HBD 3, PSA 93.68, QED 0.61
Compound (SMILES): CN(c1ccc(F)cc1)c1ccnc(Nc2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)n1
InChIKey: TXGCGRBDHSCBPA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.48, ALogP 4.77, HBA 6, HBD 3, PSA 112.82, QED 0.34
Compound (SMILES): Nc1ccn(-c2ccc(CNC3CCCC(Nc4ccc5[nH]ncc5c4)C3)cc2)c(=O)n1
InChIKey: VFNCXCNSALKLRI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by HTRF assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 429.53, ALogP 3.2, HBA 7, HBD 4, PSA 113.65, QED 0.37
Compound (SMILES): Cn1nc(CNC(=O)c2ncsc2NC(=O)c2cc(Cl)c(O)c(Cl)c2)c2ccccc21
InChIKey: VJSCGTAHGZVVCZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 476.35, ALogP 4.22, HBA 7, HBD 3, PSA 109.14, QED 0.4
Compound (SMILES): CCOCCc1nc2ccccc2nc1-c1ccc(N(CC)CC)nc1
InChIKey: IBHYUDKDENLARU-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc in human Daudi cells assessed as decrease in c-Myc protein expression level incubated for 24 hrs by HTRF assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 350.47, ALogP 4.12, HBA 5, HBD 0, PSA 51.14, QED 0.57
Compound (SMILES): Cl.O=C(N[C@@H]1CNCC[C@H]1c1cc(F)cc(F)c1)c1ccc2c(c1)OCCn1ncc(Cl)c1-2
InChIKey: HIGACJHQJAQVBE-YFUYRHFLSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 458.9, ALogP 3.75, HBA 5, HBD 2, PSA 68.18, QED 0.63
Compound (SMILES): CCN(CC)C(=O)CSC(=S)N1CCN(c2cc(N3CCOCC3)nc(-n3c(C(F)F)nc4c(OC)cccc43)n2)CC1
InChIKey: QTTKUYIEQUJVAO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal GST-fused full-length human PI3Kalpha (1 to 1068 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 634.78, ALogP 3.61, HBA 11, HBD 0, PSA 92.09, QED 0.32
Compound (SMILES): COc1cc(/C=C/c2cc(O)c3c(c2)OC(C)(C)CC3)cc2c1O[C@]1(C)CC[C@@H](OC=O)C(C)(C)[C@H]1C2
InChIKey: OPHLMZMHCHXHFP-QODMNUCZSA-N
Target: Oxysterol-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22059
Assay: Inhibition of human C-terminal 6-His tagged OSBP ORD domain (401 to 807 residues) expressed in baculovirus-infected Sf9 cells assessed as reduction in DHE transfer from liposome (Le mimicking ER) to liposome (Lg mimicking golgi) with compound by FRET assay
Measurement: Ki = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 506.64, ALogP 6.35, HBA 6, HBD 1, PSA 74.22, QED 0.38
Compound (SMILES): O=C(Nc1cc(-c2nc3ccccc3[nH]2)n[nH]1)c1ccccc1
InChIKey: AFKIIIZDEQPSOF-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.33, ALogP 3.21, HBA 3, HBD 3, PSA 86.46, QED 0.54
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccc(N(C)CCN(C)C)cc3)oc3ncnc(NCCO)c23)c1
InChIKey: IGFDTHYHUFNYTJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant wild type EGFR (G696 to G1022 residues) (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 500.6, ALogP 4.08, HBA 8, HBD 3, PSA 106.76, QED 0.26
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1cccc(NC(=O)c2ccc(-c3ccccc3)cc2)c1)C(=O)O
InChIKey: ICULZIDWQCFAIS-SFTDATJTSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibition of human EAAT2 transfected in MDCK cells assessed as reduction in [14C]glutamate uptake
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 434.45, ALogP 2.99, HBA 5, HBD 4, PSA 138.95, QED 0.41
Compound (SMILES): CO[C@@]1(c2cc(C)cc(-n3cc(C4CC4)c4cnc(NC(C)=O)cc43)n2)CCOC1
InChIKey: PHYYZPWEVFCEBC-QHCPKHFHSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 (unknown origin)
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 406.49, ALogP 3.83, HBA 6, HBD 1, PSA 78.27, QED 0.7
Compound (SMILES): Cl.O=C(Cc1csc2ccccc12)NC(C1CCCCN1)P(=O)(O)O
InChIKey: FIKBSFKMXSEFMV-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of bacterial metallo-beta-lactamase NDM-1 preincubated for 5 mins followed by imipenem addition by spectrophotometer analysis
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 368.39, ALogP 2.21, HBA 4, HBD 4, PSA 98.66, QED 0.61
Compound (SMILES): Cc1nc2c(F)ccc(NC(=O)c3cc(Cl)c(O)c(Cl)n3)c2c(=O)n1Cc1nn(C)c2ccccc12
InChIKey: GFXZXXYHYTVLEI-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 527.34, ALogP 4.44, HBA 8, HBD 2, PSA 114.93, QED 0.33
Compound (SMILES): Cn1cc(-c2ccc3c(c2)c(-c2ccc4c(cnn4C)c2)nn3C2CC3(CNC3)C2)cn1
InChIKey: TZCIRZQZPQRRAY-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Agonist activity at SOS1 in human HeLa cells expressing wild type KRAS assessed as increase in p-ERK level incubated for 30 mins by Western blot analysis
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 423.52, ALogP 3.92, HBA 7, HBD 1, PSA 65.49, QED 0.48
Compound (SMILES): CCc1cc(Cl)c(OC)c(N2CCN(CC[C@H]3CC[C@H](NC(=O)N(C)C)CC3)CC2)c1
InChIKey: QKOGYUWOPZFTRE-MXVIHJGJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 receptor in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 4.12 nM (pChEMBL 8.380000114440918)
Descriptors: MW 451.06, ALogP 4.25, HBA 4, HBD 1, PSA 48.05, QED 0.67
Compound (SMILES): CC(C)Oc1ccc(-c2nn(C(C)c3nn(-c4cccc(S(C)(=O)=O)c4)c4cc(Cl)ccc34)c3ncnc(N)c23)cc1F
InChIKey: KBZMLKUJSQFVHW-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 PIP2:PS as substrate in presence of ATP measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 87.5 nM (pChEMBL 7.059999942779541)
Descriptors: MW 620.11, ALogP 6.01, HBA 10, HBD 1, PSA 130.81, QED 0.23
Compound (SMILES): Cc1nnc2n1-c1ccccc1C(c1ccc(Cl)cc1)=N[C@H]2CC(=O)Nc1ccc(CC(=O)NO)cc1
InChIKey: INIQMRSHVDNLQJ-QFIPXVFZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full-length recombinant human HDAC1 (1 to 482 residues) expressed in baculovirus infected insect cells using Ac-Leu-Gly-Lys(Tfa)-AMC as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 514.97, ALogP 4.2, HBA 7, HBD 3, PSA 121.5, QED 0.26
Compound (SMILES): Cc1cccc(NC(=O)CSc2nc3ccccc3[nH]2)c1
InChIKey: LFCDNASRJXMSRP-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human MPO using taurine as substrate assessed as reduction in substrate chlorination incubated for 30 mins by taurine-chloramine assay
Measurement: IC50 = 6410 nM (pChEMBL 5.190000057220459)
Descriptors: MW 297.38, ALogP 3.6, HBA 3, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): COc1ncc(-c2ccc3ncc(-c4cn(CCCN5CCOCC5)nn4)n3n2)cc1NS(=O)(=O)c1ccc(Cl)cc1F
InChIKey: IUZKAQNNZJRDQC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by Kinase-Glo plus luminescent assay
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 628.09, ALogP 3.37, HBA 12, HBD 1, PSA 141.66, QED 0.24
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(-c3cn(Cc4ccc(Cl)cc4)nn3)cc2)nc2ccsc12
InChIKey: VXFYCEVRARLMGA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase incubated for 1 hrs in presence of biotin-labeled dNTPs by ELISA assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 564.07, ALogP 7.68, HBA 9, HBD 1, PSA 101.54, QED 0.21
Compound (SMILES): COC1CCC(n2c([C@H]3CCCC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1
InChIKey: SKDNDJWEBPQKCS-YJDKGBRESA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to CBP bromodomain (unknown origin) assessed as dissociation constant
Measurement: Kd = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 534.61, ALogP 6.97, HBA 6, HBD 0, PSA 73.39, QED 0.28
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)Nc1cc([N+](=O)[O-])ccc1N(C(=O)CCl)C2C1CCC1
InChIKey: JHRBNEJLNJGJQW-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 9570 nM (pChEMBL 5.019999980926514)
Descriptors: MW 417.89, ALogP 4.4, HBA 5, HBD 1, PSA 92.55, QED 0.45
Compound (SMILES): COc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1N1CCN(c2ccccc2)C(C)C1
InChIKey: HDXVLJROIAZLBT-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13873
Assay: Inhibition of recombinant C-terminal 6His-tagged human BMPR2 (188 to 517 residues) expressed in Escherichia coli Rosetta assessed as apparent inhibition constant using ATP as substrate incubated for 30 mins by Morrison plot analysis
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 454.56, ALogP 2.59, HBA 8, HBD 2, PSA 113.68, QED 0.58
Compound (SMILES): CNC(=O)N[C@H]1C[C@H](Nc2cc(C(C)C)nc3ccnn23)C1
InChIKey: COVCMYIGTWHRGT-XYPYZODXSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/Cyclin T1 preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 302.38, ALogP 1.72, HBA 5, HBD 3, PSA 83.35, QED 0.8
Compound (SMILES): Cc1nnc2n1-c1ccccc1C(c1ccc(Cl)cc1)=N[C@H]2CC(=O)NCc1ccc(C(=O)NO)cc1
InChIKey: UHHOLWVUDKEUNX-QFIPXVFZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full-length recombinant human HDAC1 (1 to 482 residues) expressed in baculovirus infected insect cells using Ac-Leu-Gly-Lys(Tfa)-AMC as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 514.97, ALogP 3.95, HBA 7, HBD 3, PSA 121.5, QED 0.27
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc3cc(N)ccc3o2)cc1
InChIKey: IXZJZWIKXMTJRZ-RRPNLBNLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu-(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys-(DABCTL)-Arg as substrate preincubated with compound for 20 to 30 mins followed by substrate addition and measured after 10 mins by FRET analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 565.69, ALogP 4.07, HBA 7, HBD 3, PSA 135.1, QED 0.22
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(-c3cn(Cc4ccc(C(F)(F)F)cc4F)nn3)cc2)nc2ccsc12
InChIKey: GKGQJELTMRMZGP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase incubated for 1 hrs in presence of biotin-labeled dNTPs by ELISA assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 615.62, ALogP 8.18, HBA 9, HBD 1, PSA 101.54, QED 0.18
Compound (SMILES): CC(NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)C12CC3CC(CC(C3)C1)C2
InChIKey: OWCUQTMFJUAAHV-GXHLCREISA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.56, ALogP 4.32, HBA 5, HBD 2, PSA 66.38, QED 0.75
Compound (SMILES): C[C@H]1C[C@@H](NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)CCN1
InChIKey: VTJXGUKIIWTSQP-ATHPGAMDSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 456.51, ALogP -0.71, HBA 11, HBD 5, PSA 165.37, QED 0.34
Compound (SMILES): Oc1cc(F)ccc1CNc1ncccc1-c1ccco1
InChIKey: QAUIYAWAWRTNOK-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Binding affinity at Caspase 6 (1 to 293) C163A mutant (unknown origin) expressed in Escherichia coli BL21-Gold (DE3) by SPR response measured
Measurement: Kd = 46100 nM (pChEMBL 4.340000152587891)
Descriptors: MW 284.29, ALogP 3.8, HBA 4, HBD 2, PSA 58.29, QED 0.76
Compound (SMILES): CN(C)CCNC(=O)Nc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: SFZLLTMWAMSHTH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins by SpectraMax microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 430.24, ALogP 1.9, HBA 7, HBD 4, PSA 127.91, QED 0.24
Compound (SMILES): OCCc1cccc(-c2cnc3[nH]ccc3c2)c1
InChIKey: PXOXZYQBPBOMSW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) in presence of ATP by ADP-Glo assay
Measurement: IC50 = 151.9 nM (pChEMBL 6.820000171661377)
Descriptors: MW 238.29, ALogP 2.76, HBA 2, HBD 2, PSA 48.91, QED 0.74
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CC(F)(F)C(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: BMMUKEJAZXQMDF-NQJBNQJPSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP level incubated for 60 mins by HTR-FRET assay
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 472.61, ALogP 4.33, HBA 4, HBD 4, PSA 97.99, QED 0.48
Compound (SMILES): NS(=O)(=O)Nc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(F)(F)F
InChIKey: YRUUHLOYVVSYRL-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human ENPP1 using cGAMP as substrate assessed as inhibition of cGAMP hydrolysis preincubated for 5 to 10 mins followed by substrate addition and measured after 90 mins by AMP-Glo reagent based luminescence plate reader analysis
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 398.37, ALogP 2.15, HBA 4, HBD 3, PSA 117.94, QED 0.62
Compound (SMILES): CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2cccc(OC(F)F)c2F)c(=O)n3Cc2c(F)cccc2C(F)(F)F)cc1
InChIKey: YGPMVMMFWAZDOJ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH-R expressed in HEK293 cells assessed as changes in intracellular cytosolic Ca2+ concentration by Fluo-4 Direct based FLIPR analysis
Measurement: IC50 = 4.71 nM (pChEMBL 8.329999923706055)
Descriptors: MW 725.64, ALogP 6.57, HBA 9, HBD 2, PSA 106.83, QED 0.12
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNC(=O)Nc1ccccc1
InChIKey: WSUACWHDVUDMCC-CMDGGOBGSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 530.59, ALogP 3.3, HBA 8, HBD 4, PSA 158.19, QED 0.23
Compound (SMILES): CCCCCNCc1ccc(Cn2c(CCCC)nc3c(N)nc4ccsc4c32)cc1
InChIKey: SUYKWODHNHUACU-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-Blue hTLR7 cells by reporter gene assay
Measurement: EC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 435.64, ALogP 5.9, HBA 6, HBD 2, PSA 68.76, QED 0.29
Compound (SMILES): CS(=O)(=O)N1CCc2ccc(-n3cnc4ccc(-c5ccc(OCCCO)nc5)nc43)cc21
InChIKey: BRLYCINVSGODRI-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 465.54, ALogP 2.57, HBA 8, HBD 1, PSA 110.44, QED 0.42
Compound (SMILES): O=C(NC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2)OCC(Cl)(Cl)Cl
InChIKey: XJUOBRQREFSZQT-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of N-terminal human recombinant DPP9 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 500.85, ALogP 4.31, HBA 4, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): COc1ccc2c(c1)C(=O)C[C@]1(CN3CCC1CC3)O2
InChIKey: ODJIFYSKMKGDHC-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor in HEK293 cells assessed as calcium mobilisation by Fluo-4 dye based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.33, ALogP 2.12, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): O=C(Nc1cccc2ncn(Cc3ccccc3OC(F)(F)F)c(=O)c12)c1cc(Cl)c(O)c(Cl)n1
InChIKey: XUGKYBZBJBVHRY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 525.27, ALogP 5, HBA 7, HBD 2, PSA 106.34, QED 0.36
Compound (SMILES): Cc1ccc2c(c1)[I+]c1cc(OC(F)(F)F)ccc1-2
InChIKey: VGSJKMSEHNLBLG-UHFFFAOYSA-N
Target: G-protein coupled receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P46089
Assay: Agonist activity at human GPR3 expressed in HEK293 cells assessed as increase in cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 377.12, ALogP 1, HBA 1, HBD 0, PSA 9.23, QED 0.58
Compound (SMILES): CC(C)(O)CC(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(NC4CCNCC4)n3)ccc2C1
InChIKey: WMACZWSUUNMRLW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate TK-S and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 40.88 nM (pChEMBL 7.389999866485596)
Descriptors: MW 492.55, ALogP 3.45, HBA 7, HBD 4, PSA 102.41, QED 0.49
Compound (SMILES): CN1CCc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2C1=O
InChIKey: NXCNMBDRRSLYBU-OKILXGFUSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate TK-S and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 434.47, ALogP 3.55, HBA 6, HBD 3, PSA 96.17, QED 0.68
Compound (SMILES): FC(F)(F)c1ccc2c(c1)[I+]c1ccccc1-2
InChIKey: RNZNXQPBDXOZJP-UHFFFAOYSA-N
Target: G-protein coupled receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P46089
Assay: Agonist activity at human GPR3 expressed in HEK293 cells assessed as increase in cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 937 nM (pChEMBL 6.03000020980835)
Descriptors: MW 347.1, ALogP 0.81, HBA 0, HBD 0, PSA 0, QED 0.53
Compound (SMILES): CCN1CCc2cc(Br)cc(C(Cc3ccc(F)cc3)n3ccnc3)c21
InChIKey: QQLVFZVDJNUZBQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 89.95 nM (pChEMBL 7.050000190734863)
Descriptors: MW 414.32, ALogP 5, HBA 3, HBD 0, PSA 21.06, QED 0.59
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cc(N)ncc2OC)s1
InChIKey: JRJHQXPQRLQIPB-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 372.41, ALogP 2.16, HBA 9, HBD 2, PSA 125.14, QED 0.7
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)c2ccc(F)cc2)C(=O)N[C@H](C#N)CCCCn2cc(C(=O)O)nn2)c1
InChIKey: CBSGPKCRCQYQBC-VXKWHMMOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B using Z-RR-AMC as substrate assessed as inhibition constant preincubated for 20 mins followed by pre-activated enzyme addition and measured after 15 mins by fluorescence based microplate reader analysis
Measurement: Ki = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 506.54, ALogP 2.64, HBA 7, HBD 3, PSA 150, QED 0.32
Compound (SMILES): O=C1NC(Nc2ccc3c(c2)CCC3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: TYCNIAHUXCRTIA-IUXPMGMMSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.44, ALogP 3.72, HBA 5, HBD 2, PSA 66.38, QED 0.68
Compound (SMILES): Cc1nc2ccccc2n(CC(=O)Nc2ccc(C(=O)NC(C)(C)C)cc2)c1=O
InChIKey: MEVANGUYDIBCHO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) incubated for 45 mins by Kinase-Glo Max assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 392.46, ALogP 2.87, HBA 5, HBD 2, PSA 93.09, QED 0.71
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(-c2ccc(C)cc2)cc1
InChIKey: RRUKVHUMWVFZMI-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 stably expressed in CHO cells assessed as intracellular calcium flux by FLIPR assay
Measurement: EC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 278.35, ALogP 4.24, HBA 1, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): Cn1ncc2c(Nc3ccc(F)c(Cl)c3)nc(NCC3(N)CC3)nc21
InChIKey: OLHUAERUXXMHNN-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 361.81, ALogP 2.8, HBA 7, HBD 3, PSA 93.68, QED 0.65
Compound (SMILES): COc1cccc(N2CCN(CCCCNC(=O)c3n[nH]c4ccccc34)CC2)c1
InChIKey: HQUSWISCKAODEN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human D2s receptor expressed in CHO-K1 cells membrane incubated for 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 407.52, ALogP 2.9, HBA 5, HBD 2, PSA 73.49, QED 0.56
Compound (SMILES): O=C1Nc2ccc(NCc3c(F)c(F)cc(F)c3F)cc2/C1=C/c1ccc[nH]1
InChIKey: QPWIHEYFKTWAIQ-QPEQYQDCSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type TRKA (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 387.34, ALogP 4.68, HBA 2, HBD 3, PSA 56.92, QED 0.35
Compound (SMILES): Nc1ccn(-c2cccc(CN[C@H]3CCC[C@H](Nc4ccc5[nH]ncc5c4)C3)c2)c(=O)c1
InChIKey: IHROFUGFALSTDN-SFTDATJTSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by HTRF assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 428.54, ALogP 3.81, HBA 6, HBD 4, PSA 100.76, QED 0.37
Compound (SMILES): CCn1ncc2c(C(=O)Nc3ccc4ncccc4c3)cc(C3CC3)nc21
InChIKey: NEUYJCWFRXMAQM-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 357.42, ALogP 4.13, HBA 5, HBD 1, PSA 72.7, QED 0.6
Compound (SMILES): Cc1c(Cl)ccc(OCCc2ccc[n+]([O-])c2)c1C
InChIKey: CBBVASPXOOKVTG-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.75, ALogP 3.21, HBA 2, HBD 0, PSA 36.17, QED 0.64
Compound (SMILES): COc1cccc2[nH]cc(-c3cc(-c4ccccc4)oc3-c3ccccc3)c12
InChIKey: YEIMVHHFMFOHPQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) preincubated with compound for 5 mins followed by substrate addition and measured after 5 mins by fluorescence spectrophotometer analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.43, ALogP 6.77, HBA 2, HBD 1, PSA 38.16, QED 0.38
Compound (SMILES): CN(C)CCNC(=O)Nc1ccc(-c2ccc3ncn(-c4ccc(-c5ccccc5)cc4)c3c2)cc1
InChIKey: MBWVRZSHSYMYJZ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 475.6, ALogP 6.04, HBA 4, HBD 2, PSA 62.19, QED 0.3
Compound (SMILES): C[C@@H](c1ccc(C(=O)Nc2ccc(F)cc2N)cc1)n1nc(-c2ccc(CN(C)C)cc2)ccc1=O
InChIKey: LYXJJUVABRQDQS-SFHVURJKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using [Lys(Ac)9]-Histone H3(1-21)-GGK (Biotin) incubated for 30 mins by dual fluorescence assay
Measurement: IC50 = 57.6 nM (pChEMBL 7.239999771118164)
Descriptors: MW 485.56, ALogP 4.55, HBA 6, HBD 2, PSA 93.25, QED 0.37
Compound (SMILES): CC[n+]1c(/C=C/c2ccc(-c3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)o2)sc2ccccc21.[I-]
InChIKey: WYYIXXHLBKSPQG-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin) incubated for 40 mins by by Kinase-Glo Max assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 634.16, ALogP 9.7, HBA 6, HBD 1, PSA 64.06, QED 0.16
Compound (SMILES): CC(C)Cn1c(C(C)c2ccccc2)nc2cc(O)c(O)c(O)c2c1=O
InChIKey: YKRKOMXJYGVMES-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using fluorogenic peptide Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by fluorescence resonance energy transfer (FRET)-based enzymatic assay
Measurement: IC50 = 692 nM (pChEMBL 6.159999847412109)
Descriptors: MW 354.41, ALogP 3.32, HBA 6, HBD 3, PSA 95.58, QED 0.62
Compound (SMILES): O=[N+]([O-])c1ccc(Cn2cc(-c3c(-c4ccc(Cl)cc4)nc4ccccn34)nn2)cc1
InChIKey: FLETXSCDCQLILM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human recombinant GST-tagged CAR LBD incubated for 1 to 4 hrs in presence of fluorescein-labeled PGC1alpha by lanthascreen TR-FRET assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 430.86, ALogP 4.87, HBA 7, HBD 0, PSA 91.15, QED 0.29
Compound (SMILES): CCCCNc1nc(N)nc2cnn(Cc3ccc(CNC4COC4)cc3OC)c12
InChIKey: RGYDSPSOEKWGHU-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells incubated for 18 hrs by QUANTI-Blue reagent based SEAP reporter assay
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 411.51, ALogP 2.17, HBA 9, HBD 3, PSA 112.14, QED 0.44
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)c1cccs1)C(=O)Nc1nccs1
InChIKey: BSDMEWYLVBCZOO-ONGXEEELSA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: Inhibition of HspA1A (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 323.44, ALogP 2.99, HBA 5, HBD 2, PSA 71.09, QED 0.86