lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)c1ccc(CN(C)C)cc1NC(=O)[C@H](NC(=O)N1CCN(C(=O)C2CCC2)CC1)[C@@H](C)c1c[nH]c2ccccc12
InChIKey: NJEMHPCFOQGIQI-URAOTHONSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]somatostatin-14 (Tyr11) from human SSTR2 expressed in CHO dhfr cell membranes after 60 mins by TopCount scintillation counting method
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 586.74, ALogP 4.2, HBA 5, HBD 3, PSA 117.85, QED 0.33
Compound (SMILES): COc1ccc(-c2ccnc(Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)n2)c(OC)c1
InChIKey: CUCSXQCVIUDKLI-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal GST-HIS6 fusion protein tagged human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells at 10 uM using TAMRA-Rbtide substrate and ATP incubated for 1 hr by fluorescent polarization assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 481.53, ALogP 4.31, HBA 9, HBD 2, PSA 128.47, QED 0.38
Compound (SMILES): CC(C)COc1ccc(-n2cc(C(=O)O)c(C(F)(F)F)n2)cc1C#N
InChIKey: UHVQYJNFAZAJQR-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidoreductase pre-incubated for 3 mins followed xanthine substrate addition and measured every 1 mins for 10 mins by spectrophotometry
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 353.3, ALogP 3.5, HBA 5, HBD 1, PSA 88.14, QED 0.89
Compound (SMILES): O=C(NCCCc1ccc(Cl)c(Cl)c1)C1=C(O)C(=O)N(CCOc2ccccc2)C1
InChIKey: SRUUQRIQYDWOFT-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase in human HT1080 cells using HDL as substrate pretreated for 10 mins followed by substrate addition and measured after 30 mins by LC/MS/MS analysis
Measurement: IC50 = 826 nM (pChEMBL 6.079999923706055)
Descriptors: MW 449.33, ALogP 3.78, HBA 4, HBD 2, PSA 78.87, QED 0.57
Compound (SMILES): Clc1cccc(Cl)c1COc1cccc2onc(Nc3cccnc3)c12
InChIKey: HSMJBWDKCJTSAG-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of human SMS2 using C6-NBD-ceramide and DMPC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HPLC analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 386.24, ALogP 5.85, HBA 5, HBD 1, PSA 60.18, QED 0.47
Compound (SMILES): CC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)Cc2ccco2)cc1
InChIKey: GKCAGJWINLMRMJ-UHFFFAOYSA-N
Target: Ribonuclease P protein component (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0H5
Assay: Inhibition of Staphylococcus aureus RnpA-mediated mRNA degradation after 15 to 30 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.45, ALogP 2.05, HBA 5, HBD 3, PSA 92.6, QED 0.53
Compound (SMILES): CCOC(=O)c1c(C)oc2cc(OCc3ccc(OCOC)cc3)c(OCc3oc4cc(OC)c(OS(=O)(=O)[O-])cc4c3C(=O)OCC)cc12.[Na+]
InChIKey: BVZAHQHRJGBBNB-UHFFFAOYSA-M
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Partial allosteric inhibition of human thrombin using spectrozyme TH as substrate pretreated for 10 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 714.7, ALogP 6.17, HBA 14, HBD 1, PSA 188.63, QED 0.07
Compound (SMILES): Cc1ccccc1OCc1nnc(C(=O)Nc2ccc(CCC(=O)O)cc2)s1
InChIKey: HWRZHJPWXRIUBR-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40/FFA1 expressed in CHO cells assessed as increase in calcium flux at 1 uM by Fluo-8 AM dye based FLIPR method
Measurement: EC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 397.46, ALogP 3.7, HBA 6, HBD 2, PSA 101.41, QED 0.6
Compound (SMILES): CC(c1ccc(Br)cc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: CNOFBGYRMCBVLO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by scintillation counting method
Measurement: EC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 400.32, ALogP 4.49, HBA 3, HBD 1, PSA 41.03, QED 0.7
Compound (SMILES): Nc1ccc2c(c1)C(O)CN(CCCCc1ccccc1)CC2
InChIKey: ZHSJZVFWIJYSJV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 310.44, ALogP 3.18, HBA 3, HBD 2, PSA 49.49, QED 0.66
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1ccnc(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
InChIKey: BYOGOAIXKSROLH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using FITC-labeled Srctide substrate and ATP by microfluidic mobility shift assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 549.68, ALogP 6.22, HBA 6, HBD 2, PSA 96.45, QED 0.3
Compound (SMILES): C[n+]1cn([C@@H]2O[C@H](Cn3cc(P(=O)([O-])O)nn3)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21
InChIKey: OXYNPFVALCVOEE-JJNLEZRASA-N
Target: 7-methylguanosine phosphate-specific 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q969T7
Assay: Inhibition of recombinant His6/SUMO-tagged human cN3B (1 to 300 residues) expressed in Escherichia coli BL21(DE3) RIL assessed as reduction in dephosphorylation of m7GMP substrate after 45 mins by HPLC method
Measurement: IC50 = 87800 nM (pChEMBL 4.059999942779541)
Descriptors: MW 428.3, ALogP -4.79, HBA 12, HBD 5, PSA 221.34, QED 0.2
Compound (SMILES): CC(C)CCCC(C)CCOc1ccc2c(ccc3oc(C4(O)C=CC(=O)C=C4)cc(=O)c32)c1
InChIKey: XIEMCIPHDSUSKL-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of GSTO1-1 (unknown origin) by 4-NPG substrate based assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 460.57, ALogP 6.06, HBA 5, HBD 1, PSA 76.74, QED 0.39
Compound (SMILES): N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cncc(F)c2)[C@@]2(C(=O)NC3CC(F)(F)C3)Cc3ccccc32)c1
InChIKey: WDVIKCAQFDYENR-IADCTJSHSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate after 60 mins by resazurin dye based fluorescence assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 560.54, ALogP 3.38, HBA 6, HBD 1, PSA 119.29, QED 0.49
Compound (SMILES): CCOCC1=C(C(=O)OCC)C(c2ccc(F)cc2Cl)N=C(c2nccs2)N1
InChIKey: WPPCAOCLJDLMSK-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of hepatitis B virus capsid assembly infected in human HepG2.215 cells assessed as reduction in viral DNA replication measured on day 7 by real time PCR analysis
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 423.9, ALogP 3.88, HBA 7, HBD 1, PSA 72.81, QED 0.68
Compound (SMILES): O=C(c1cnc2ccc(F)cc2c1N1CC2(CCCCC2)C1)N1CCN(C(=O)C2CC2)CC1
InChIKey: MBJYXSTVYPCPKE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 450.56, ALogP 3.84, HBA 4, HBD 0, PSA 56.75, QED 0.71
Compound (SMILES): N#Cc1c(N)nc(SCc2ccn[nH]2)c(C#N)c1-c1ccc(OCC2CC2)cc1
InChIKey: PTRQRGIIUCPMOB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 402.48, ALogP 3.88, HBA 7, HBD 2, PSA 124.4, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1
InChIKey: BRNCXBYHVGQGCU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by scintillation counting method
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 364.45, ALogP 3.13, HBA 4, HBD 2, PSA 70.13, QED 0.75
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCN1CCN(c2ncc(F)cn2)CC1
InChIKey: PNYUGOVWLCBNHU-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate by pGAPase coupled fluorescence assay
Measurement: IC50 = 40.3 nM (pChEMBL 7.389999866485596)
Descriptors: MW 528.66, ALogP 2.71, HBA 9, HBD 2, PSA 92.6, QED 0.29
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)NC3(CC(=O)NO)CCN(C(=O)CC(C)C)C3)cc2)c2ccccc2n1
InChIKey: FJKYPOQPPPYJKZ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human PBMC assessed as reduction in LPS-induced TNFalpha production incubated overnight by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 554.67, ALogP 3.31, HBA 7, HBD 3, PSA 137.93, QED 0.26
Compound (SMILES): CCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2ccc(CC(C)(C)CS(C)(=O)=O)c(C(F)(F)F)c2)c(F)c1
InChIKey: BEXCPFCIYIOGDW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET using cisbio TK biotin-peptide as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 582.62, ALogP 5.39, HBA 5, HBD 2, PSA 105.33, QED 0.31
Compound (SMILES): CCCCCn1nc(C(C)(C)C)cc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: MEQWMRNDJVOANX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 6 mins followed by capsaicin addition by Fluo-4 dye based FLIPR assay
Measurement: Ki = 50.2 nM (pChEMBL 7.300000190734863)
Descriptors: MW 466.62, ALogP 4.3, HBA 5, HBD 2, PSA 93.09, QED 0.51
Compound (SMILES): O=C(O)CCc1ccc(NC(=O)c2nnc(COc3cccc(Cl)c3)s2)cc1
InChIKey: XQEKZLMCGBXLEU-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40/FFA1 expressed in CHO cells assessed as increase in calcium flux at 1 uM by Fluo-8 AM dye based FLIPR method
Measurement: EC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 417.87, ALogP 4.04, HBA 6, HBD 2, PSA 101.41, QED 0.57
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCN(S(C)(=O)=O)CC2)nc(N2CC3CCC(C2)O3)n1
InChIKey: CPLXJTOOHDTFKV-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 550.59, ALogP 1.61, HBA 11, HBD 0, PSA 118.81, QED 0.45
Compound (SMILES): C#CC(C)(C)c1cccc(C(=O)Nc2ccc(C)c(Nc3ccc4ncn(C)c(=O)c4c3)c2)c1
InChIKey: WROPEIVESXJWPS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human His-tagged BRAF V600E mutant (513 to 693 residues) using inactive MEK as substrate after 30 mins by immunoblotting analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 450.54, ALogP 5.15, HBA 5, HBD 2, PSA 76.02, QED 0.41
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: NOBISVURYNCXLY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 40.4 nM (pChEMBL 7.389999866485596)
Descriptors: MW 360.48, ALogP 3.27, HBA 3, HBD 2, PSA 89.26, QED 0.83
Compound (SMILES): O=C1N/C(=N\c2ccc(O)cc2)S/C1=C1\C(=O)Nc2ccc(Br)cc21
InChIKey: YPGNQEYURCOWNC-YPKPFQOOSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using YRRAAVPPSPSLSRHSSPHQS(p) EDEEE substrate peptide and [gamma-33P-ATP] incubated for 40 mins by scintillation counting method
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 416.26, ALogP 3.37, HBA 5, HBD 3, PSA 90.79, QED 0.62
Compound (SMILES): CO[C@@H]1C[C@@H](C(=O)N2CCN(C3CC3)c3ccccc32)N(Cc2cc(Cl)ccc2Cl)C1
InChIKey: YKEKXUZALGCYOY-XXBNENTESA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 460.41, ALogP 4.6, HBA 4, HBD 0, PSA 36.02, QED 0.65
Compound (SMILES): CC(=O)[C@@]12CN(Cc3cccc(Cl)c3)C[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C
InChIKey: NGSNRDAYUOZWAA-YXEVYBQMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in insect cells after 24 hrs by scintillation proximity assay
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 530.06, ALogP 5.28, HBA 4, HBD 1, PSA 57.61, QED 0.58
Compound (SMILES): O=C1C(c2ccccc2)CCN1CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21
InChIKey: NVTOSHDAHDXEDR-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15055
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 420.46, ALogP 4.45, HBA 3, HBD 1, PSA 45.47, QED 0.52
Compound (SMILES): C/C(=C\CCP(=O)(NCC(=O)OC(C)C)Oc1cccc2ccccc12)CO
InChIKey: YQRGJTOBHNIMLK-CAOOACKPSA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Binding affinity to BTN3A1 in human PBMC assessed as stimulation of Vgamma9 Vdelta2 T cells incubated for 3 days and measured after 11 days post compound removal by flow cytometry
Measurement: EC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 405.43, ALogP 4.28, HBA 5, HBD 2, PSA 84.86, QED 0.35
Compound (SMILES): Cc1cc(Oc2ccc(/C=C3\SC(=O)N([C@@H](CC(C)C)C(N)=O)C3=O)cc2)cc(C)c1Cl
InChIKey: SVDKXRVROYHTQB-SCWSXOCZSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak-BH3 peptide binding to MCL1 (172 to 371 residues) (unknown origin) by fluorescence polarization competition assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 472.99, ALogP 5.69, HBA 5, HBD 1, PSA 89.7, QED 0.52
Compound (SMILES): COC[C@H](C)Oc1cc(Oc2ccc(C(=O)N3CCC3)cc2)cc(C(=O)Nc2nc3c(s2)CN(C(=O)OC(C)(C)C)CC3)c1
InChIKey: BFVLCIHOPGYKNE-FQEVSTJZSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human liver glucokinase 2 assessed as reduction in NADH production in presence of 5 mM glucose by G6PDH coupled assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 622.74, ALogP 5.74, HBA 9, HBD 1, PSA 119.53, QED 0.32
Compound (SMILES): CC(=O)N1c2ccc(-c3cnn(C4CNC4)c3)cc2N(C(=O)C2CC2)C[C@@H]1C
InChIKey: CNZQNIGFBSQECU-ZDUSSCGKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-epitope tagged BRD4 bromodomain 1 (44 to 168 residues) (unknown origin) using biotinylated K5,8,12,16 tetra-acetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by Alphascreen assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 379.46, ALogP 2.19, HBA 5, HBD 1, PSA 70.47, QED 0.89
Compound (SMILES): CC(C)=CCC/C(C)=C\CCn1cc(CC(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
InChIKey: DTOZLXJMIAVMAQ-DNFNZZLOSA-J
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant GGDPS (unknown origin) using FPP as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins in presence of [14C]-IPP by liquid scintillation counting method
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 407.34, ALogP 2.58, HBA 5, HBD 4, PSA 145.77, QED 0.34
Compound (SMILES): CC(C)(C)OC(=O)N1CCc2nc(NC(=O)c3cc(OCC4CCCC4)cc(Oc4ccc(S(C)(=O)=O)cc4)c3)sc2C1
InChIKey: IDABNTWUCAFYEP-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human liver glucokinase 2 assessed as reduction in NADH production in presence of 5 mM glucose by G6PDH coupled assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 627.78, ALogP 6.45, HBA 9, HBD 1, PSA 124.13, QED 0.3
Compound (SMILES): CC1C(=O)N(C)c2ccc(C(=O)N(C)C3CCCC3)cc2N1C1CC1
InChIKey: GPMOREKJLFYMAU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-JQ1 from His6-tagged BRD4 bromodomain-1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 4 hrs by fluorescence anisotropy method
Measurement: IC50 = 125.5 nM (pChEMBL 6.900000095367432)
Descriptors: MW 341.46, ALogP 3.03, HBA 3, HBD 0, PSA 43.86, QED 0.85
Compound (SMILES): COc1cc(CN2CCN(c3ccc(C)cc3C)CC2)c2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: ULASHTQZJVHLPR-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in influenza A virus (A/Puerto Rico/8/1934(H1N1)) pre-incubated for 30 mins before NA-Star substrate addition for 30 mins by luminescence based assay
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 524.64, ALogP 4.73, HBA 6, HBD 1, PSA 58.28, QED 0.39
Compound (SMILES): C=C1/C(=C\C=C(/CCCC)c2cccc(CCCCCC(C)(C)O)c2)C[C@@H](O)C[C@@H]1O
InChIKey: UWAWDTCFOCGFNY-NTWKYLMFSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Displacement of fluormone from human full length VDR after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 426.64, ALogP 6.13, HBA 3, HBD 3, PSA 60.69, QED 0.37
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2CCc2ccccc2)cc1
InChIKey: UHFZARZDGRCQAL-JOCHJYFZSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B catalytic fragment (Met1 to Leu543 residues) assessed as reduction in glucosyltransferase domain UDP-glucose hydrolysis activity using UDP-glucose and ADP Alexa633 tracer incubated fore 3 hrs by fluorescence polarization assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 448.91, ALogP 4.63, HBA 3, HBD 2, PSA 86.71, QED 0.58
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(C(=O)O)cc2)cc1)Nc1ccc(OC(F)(F)F)cc1
InChIKey: CLWASWNEAHTOFE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus-infected High Five cells S9 fraction using CMNPC substrate by fluorescence based assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 432.35, ALogP 5.72, HBA 4, HBD 3, PSA 96.89, QED 0.46
Compound (SMILES): O=C(CCCCCc1ccccc1Cl)N1CCOC1=O
InChIKey: KQYRWZFOSRKWMQ-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins by HPLC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 295.77, ALogP 3.42, HBA 3, HBD 0, PSA 46.61, QED 0.76
Compound (SMILES): CC(C)Cc1ccc(C(C)C2(O)C[S+]([O-])C2)cc1
InChIKey: GQFXWMURNPGXCT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-LOX in RBL1 cells assessed as reduction in LTB4 production using A23187-induced arachidonic acid as substrate preincubated for 2 hrs followed by A23187 addition measured after 15 mins by LC-MS/MS analysis
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 266.41, ALogP 2.48, HBA 2, HBD 1, PSA 43.29, QED 0.85
Compound (SMILES): C[C@H](O)[C@@H](CCc1cccc(C(F)(F)F)c1)n1cnc(C(N)=O)c1
InChIKey: KOYSOCPRXIMIQO-IINYFYTJSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 341.33, ALogP 2.56, HBA 4, HBD 2, PSA 81.14, QED 0.85
Compound (SMILES): COc1cc(C)c(-c2cccc(COc3ccc4c(c3)C(O)CC4CC(=O)O)c2)c(C)c1
InChIKey: BSXVPKQORCFULK-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as increase in intracellular calcium flux by Fluo 4AM dye-based FLIPR assay
Measurement: EC50 = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 432.52, ALogP 5.55, HBA 4, HBD 2, PSA 75.99, QED 0.51
Compound (SMILES): CCOc1ccc(CC(=O)Nc2ccn(Cc3ccccc3)n2)cc1
InChIKey: FIWDRQDDFFDXFN-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant Cav3.3 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 335.41, ALogP 3.51, HBA 4, HBD 1, PSA 56.15, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: OBAMXPSHZSJNES-OTARLXHYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHR7
Assay: Inhibition of mouse His-tagged IDE (42 to 1019 residues) using fluorophore/quencher-tagged RPPGFSAFK(Dnp)-OH peptide as substrate preincubated for 10 mins followed by substrate addition measured over 5 mins by TR-FRET assay
Measurement: IC50 = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 1306.49
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(Nc4ccc(C(=O)NO)cc4)ccc3OCC)nc12
InChIKey: AOUMTIFZMSQTSM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus infected sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 462.51, ALogP 3.54, HBA 8, HBD 4, PSA 134.16, QED 0.23
Compound (SMILES): CCn1cc(-c2cc(C(=O)O)n(C)n2)c2ccccc21
InChIKey: WCVZTBNDQWTCGE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human full-length carbonic anhydrase 2 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 269.3, ALogP 2.76, HBA 4, HBD 1, PSA 60.05, QED 0.79
Compound (SMILES): COc1ccc(C2SCC(=O)N2c2n[nH]c(=S)s2)cc1
InChIKey: XOQIUFICXWTSQA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 24010 nM (pChEMBL 4.619999885559082)
Descriptors: MW 325.44, ALogP 2.99, HBA 6, HBD 1, PSA 58.22, QED 0.88
Compound (SMILES): CCCn1nc(C(=O)OCc2cc(-c3cccs3)on2)c2ccccc2c1=O
InChIKey: DVTNBGDVQLMQCS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: Inhibition of human USP2a (258 to 605 residues) expressed in Escherichia coli BL21(DE3) using Ub-AMC as substrate incubated for 30 mins measured at 30 secs interval by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.44, ALogP 3.88, HBA 8, HBD 0, PSA 87.22, QED 0.46
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccc(OCCCCCCN4CCC(CCO)CC4)cc3o2)cc1
InChIKey: VYGMCEYVSCPTBK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat brain AChE using acetylthiocholine iodide as substrate by spectroscopic method
Measurement: IC50 = 65.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 479.62, ALogP 5.5, HBA 6, HBD 1, PSA 72.14, QED 0.35
Compound (SMILES): COC(=O)N1CCC(CN2CCC(CNC(=O)c3nc(C(C)C)c4ccccn34)CC2)CC1
InChIKey: AYQTXPXPRLJBIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at recombinant human 5-HT4E receptor expressed in CHO cells assessed as induction of c-AMP accumulation after 4 hrs by luciferase reporter assay
Measurement: EC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 455.6, ALogP 3.38, HBA 6, HBD 1, PSA 79.18, QED 0.72
Compound (SMILES): CC1(C)Cc2c(c(C(=O)NCC(F)(F)C(F)(F)F)cc3nc(Nc4c(Cl)cccc4Cl)[nH]c23)O1
InChIKey: NBINGOWAMJDHKN-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES1 expressed in CHO cells using PGH2 as substrate pretreated for 10 mins followed by substrate addition measured after 1 min
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 523.29, ALogP 6.25, HBA 4, HBD 3, PSA 79.04, QED 0.35
Compound (SMILES): CC(C)c1cc2cccc(-c3nnc(C4CCN(C(C)C)CC4)o3)n2n1
InChIKey: AHDPHZHUFJVOFR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at recombinant human 5-HT4E receptor expressed in CHO cells assessed as induction of c-AMP accumulation after 4 hrs by luciferase reporter assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 353.47, ALogP 4.1, HBA 6, HBD 0, PSA 59.46, QED 0.71
Compound (SMILES): Nc1ccc2cc(S(=O)(=O)[O-])cc(O)c2c1/N=N/c1ccc([N+](=O)[O-])cc1S(=O)(=O)[O-].[Na+].[Na+]
InChIKey: ARZVLGVDYAMAFX-BUFQOAPZSA-L
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of recombinant human APE1 using double-stranded DNA as substrate preincubated for 15 mins followed by substrate addition measured at 1 min intervals for 30 mins by fluorescence-based assay
Measurement: IC50 = 7760 nM (pChEMBL 5.110000133514404)
Descriptors: MW 468.43, ALogP 2.94, HBA 10, HBD 4, PSA 222.85, QED 0.14
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: RAVVEEJGALCVIN-AGVBWZICSA-N
Target: Methylcytosine dioxygenase TET1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFU7
Assay: Inhibition of N-terminal 3xFlag-tagged recombinant human TET1 catalytic domain (E1418 to V2136 residues) expressed in baculovirus infected Sf9 cells using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 1559.86
Compound (SMILES): NS(=O)(=O)Nc1ccc(NC(=O)C2CCN(C(=O)OCc3cc(Cl)cc(Cl)c3)CC2)cc1
InChIKey: IJUNOSUQEKWIBQ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ENPP2 using bis-pNPP as substrate measured every 10 secs for 10 mins by spectrophotometric assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 501.39, ALogP 3.6, HBA 5, HBD 3, PSA 130.83, QED 0.56
Compound (SMILES): Cc1cc(C(=O)N[C@H]2CCCCN(C)C(=O)CC[C@@H](C(=O)C(=O)N3CCC3)NC(=O)[C@H](Cc3ccc(F)cc3)NC2=O)no1
InChIKey: WPSQQNYEJPIZHY-VABKMULXSA-N
Target: Genome polyprotein (SINGLE PROTEIN), rhinovirus B14
UniProt: P03303
Assay: Inhibition of Human rhinovirus serotype 14 3C protease preincubated for 1 hr followed by Cys(PT14M)-Ala-Ile-Phe-Gln'Gly-Pro-Asp-Phe(4-NH2)-OH substrate addition measured after 1 hr by fluorescence lifetime readout assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 612.66, ALogP 0.66, HBA 8, HBD 3, PSA 171.02, QED 0.4
Compound (SMILES): O=C(Nc1ccncc1)c1ccc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2Cc2cccnc2)cc1
InChIKey: ITFJICWYTOWIMF-RUZDIDTESA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B catalytic fragment (Met1 to Leu543 residues) assessed as reduction in glucosyltransferase domain UDP-glucose hydrolysis activity using UDP-glucose and ADP Alexa633 tracer incubated fore 3 hrs by fluorescence polarization assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 511.97, ALogP 4.59, HBA 5, HBD 2, PSA 104.29, QED 0.39
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C(=O)NNC(=O)c3cccc(I)c3)ccc21
InChIKey: XVHXRIVFXWUHOG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BCHE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 70210 nM (pChEMBL 4.150000095367432)
Descriptors: MW 587.43, ALogP 4.62, HBA 4, HBD 2, PSA 70.67, QED 0.31
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)CN[C@@H]2C[C@H]2c2ccc(F)c(F)c2)cc1
InChIKey: CWHSTOMHXCKLSA-TXIDFYDASA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 253.6 nM (pChEMBL 6.599999904632568)
Descriptors: MW 400.47, ALogP 3.41, HBA 4, HBD 2, PSA 56.73, QED 0.5
Compound (SMILES): O=C(NCc1ncccc1OCC(F)(F)F)c1nn(-c2ccccc2)c(-c2ccccc2)c1Br
InChIKey: AGZJMVDKUBDXAK-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 3 mins followed by CaCl2 stimulation by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 531.33, ALogP 5.57, HBA 5, HBD 1, PSA 69.04, QED 0.34
Compound (SMILES): CN(C)C(=O)c1ccc(OCCCCCC2CCC3(CC2)OCCCO3)cc1
InChIKey: WYYMFMQWLHLSDU-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as increase in intracellular cAMP level after 30 mins
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 389.54, ALogP 4.65, HBA 4, HBD 0, PSA 48, QED 0.61
Compound (SMILES): CCN(Cc1ccccc1)Cc1ccc(NC(=O)CCc2ccccc2)cc1
InChIKey: QBDBVOXKUCCNLN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured up to 180 secs by spectrophotometric analysis
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 372.51, ALogP 5.28, HBA 2, HBD 1, PSA 32.34, QED 0.55
Compound (SMILES): COCCOCCOCCOc1cc2c(cc1OC)CCN(CCOc1ccc(/C=C/C(=O)c3ccc(C)c(NC(=O)c4ccc5ccccc5n4)c3)cc1)C2
InChIKey: FBWYHBQNGJJBFG-GZTJUZNOSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human MCF7/Topo cells after 2 hrs by Hoechst 33342 staining based fluorescence assay
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 759.9, ALogP 7.2, HBA 10, HBD 1, PSA 117.68, QED 0.05
Compound (SMILES): Cc1cc(Br)c(Oc2cnc([N+](=O)[O-])c(Nc3ccc(C#N)cc3)c2)c(Br)c1
InChIKey: FMPTURNLDBWWEA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase p66/p51 assessed as reduction in biotin-dUTP incorporation incubated for 40 mins using poly(rA) template and oligo(dT)16 primer by picogreen dye based spectrofluorometry
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 504.14, ALogP 6.23, HBA 6, HBD 1, PSA 101.08, QED 0.33
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](NC(=O)[C@H](N)CC(=O)O)[C@@H](C)O)C(C)C)C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)N[C@@H](C)C(N)=O
InChIKey: IVBYYLMPDPICPD-SEZFKHJDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) in assessed as reduction in MDM2 binding to Fl-p53-TAD after 30 mins by fluorescence polarization competition assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 1872.81
Compound (SMILES): Cc1cccc(-c2n[nH]c3c2CCNCC3)c1
InChIKey: NUKURUWIGKHOEL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor expressed in HEK cell membranes after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 1436 nM (pChEMBL 5.840000152587891)
Descriptors: MW 227.31, ALogP 2.07, HBA 2, HBD 2, PSA 40.71, QED 0.78
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CC[C@@H](N[C@H](CO)C(=O)O)CC1
InChIKey: REFXTMLPVWSINW-SELNLUPBSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of recombinant human HCK SH3-SH2-KD (75 to 526 residues) after 20 mins by mobility shift assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 487.56, ALogP 3.99, HBA 8, HBD 4, PSA 135.52, QED 0.29
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)C(O)CN(CCCCCc1ccccc1)CC2
InChIKey: JXXFBOLXJCMBFX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 354.45, ALogP 3.9, HBA 4, HBD 1, PSA 66.61, QED 0.47
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1-c1cccc(C(=O)O)c1
InChIKey: WPYNBPCNLHUHAK-BJKOFHAPSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full length recombinant human PDE4B1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 472.59, ALogP 5.91, HBA 4, HBD 1, PSA 79.2, QED 0.43
Compound (SMILES): N#C/C(=N\Nc1cc(Cl)cc(Cl)c1)C(=O)c1ccc(C2CCCCC2)cc1
InChIKey: FYBZCOOGKVHYFG-LHLOQNFPSA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Antagonist activity at recombinant full length EPAC1 (unknown origin) assessed as inhibition of cAMP-mediated Rap1b-BODIPY GDP nucleotide exchange activity
Measurement: IC50 = 32400 nM (pChEMBL 4.489999771118164)
Descriptors: MW 400.31, ALogP 6.22, HBA 4, HBD 1, PSA 65.25, QED 0.37
Compound (SMILES): COc1ccc2c(c1)C(=O)N(c1cnn3ccc(-c4ccnc5[nH]ccc45)cc13)C2
InChIKey: VVTBOBVOIHFRHC-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of full-length N-terminal GST-fused human PKC-alpha expressed in baculovirus expression system using (5FAM) RFARKGSLRQKNV as substrate after 60 mins by caliper assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 395.42, ALogP 4.05, HBA 5, HBD 1, PSA 75.52, QED 0.5
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(CN(C)Cc3ccccc3)cc2)cc1OC
InChIKey: SIOOQAQHGMCZBA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured up to 180 secs by spectrophotometric analysis
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 404.51, ALogP 4.52, HBA 4, HBD 1, PSA 50.8, QED 0.57
Compound (SMILES): CN1CCN(c2ccc(CNc3nc(N4CCOCC4)nc4c3ncn4-c3cccc(F)c3)cc2)CC1
InChIKey: SWBOENCRQCSBMY-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1delta expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 502.6, ALogP 3.16, HBA 9, HBD 1, PSA 74.58, QED 0.43
Compound (SMILES): C=C1/C(=C\C=C(/CCCCCC)c2cccc(CCCCCC(C)(C)O)c2)C[C@@H](O)C[C@@H]1O
InChIKey: ISCBFPXNVUJFJI-HSDCXWRNSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Displacement of fluormone from human full length VDR after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 454.7, ALogP 6.91, HBA 3, HBD 3, PSA 60.69, QED 0.28
Compound (SMILES): Cc1nc2cc(N3CCN(CCn4c(=O)n(C)c5c4nc(N)n4nc(-c6ccco6)nc54)CC3)c(F)cc2o1
InChIKey: HZAQUZWWTITTFO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cell membranes after 90 mins radioligand binding assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 532.54, ALogP 2.03, HBA 13, HBD 1, PSA 141.68, QED 0.35
Compound (SMILES): O=C(O)CCc1cc(F)c(OCc2c(C(F)(F)F)ccn2-c2ccc(F)cc2F)c(F)c1
InChIKey: NIFBQQGEBZISQK-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at recombinant human GPR120 short isoform expressed in HEK293 cells assessed as intracellular calcium flux measured for 300 secs at 1 sec time interval by Fluo-4 NW based FLIPR assay
Measurement: EC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 461.33, ALogP 5.65, HBA 3, HBD 1, PSA 51.46, QED 0.46
Compound (SMILES): CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC(=O)N/N=C/c1ccc(O)cc1O
InChIKey: JHAONVQRICLGPP-WSDLNYQXSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human GST-tagged PDE7A expressed in baculovirus infected Sf9 insect cells using cAMP as substrate after 10 mins by PDE-Glo Phosphodiesterase Assay
Measurement: IC50 = 56100 nM (pChEMBL 4.25)
Descriptors: MW 458.48, ALogP 0.56, HBA 11, HBD 3, PSA 152.97, QED 0.31
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCCc1ccnc(NCCO)c1
InChIKey: KGDHTKIAJMLGDU-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate by pGAPase coupled fluorescence assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 512.68, ALogP 3.78, HBA 8, HBD 4, PSA 105.49, QED 0.18
Compound (SMILES): Cn1cc(-c2nc(C(=O)NC(=N)N)c(N)nc2N2CCCCCC2)cn1
InChIKey: RFNSXHZAURHCJF-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human kidney uPA using Z-Gly-Gly-Arg-AMC as substrate measured over 15 mins by fluorescence assay
Measurement: Ki = 508 nM (pChEMBL 6.289999961853027)
Descriptors: MW 357.42, ALogP 0.46, HBA 8, HBD 4, PSA 151.83, QED 0.46
Compound (SMILES): N#CC1(c2ccccc2)CCN(S(=O)(=O)c2cnc3ccc(Cl)nn23)CC1
InChIKey: VIPQHIZOOZENKL-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of LPS-induced TNF-alpha production in human PBMC preincubated for 30 mins followed by LPS addition measured after 5 hrs by ELISA
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 401.88, ALogP 2.63, HBA 6, HBD 0, PSA 91.36, QED 0.67
Compound (SMILES): CS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3F)CC2)C1
InChIKey: KIGLGOKRWJXVTH-DHUJRADRSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin) using peptide substrate measured after 45 mins by IMAP assay
Measurement: IC50 = 663 nM (pChEMBL 6.179999828338623)
Descriptors: MW 668.77, ALogP 5.06, HBA 8, HBD 2, PSA 110.35, QED 0.24
Compound (SMILES): O=C(O)c1cc(-c2ccc(CN3CCNCC3)s2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIKey: PKBZVFPEMNBCLX-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of MRS4174 from human P2Y14R expressed in CHO cells preincubated for 30 mins followed by MRS4174 addition measured after 30 mins by flow cytometric method
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 513.55, ALogP 4.79, HBA 7, HBD 2, PSA 83.28, QED 0.39
Compound (SMILES): O=C(O)CCc1ccc(OCc2c(C(F)(F)F)ccn2-c2ccc(Cl)cc2)c(F)c1F
InChIKey: GWPVRSJSSJHOFR-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at recombinant human GPR120 short isoform expressed in HEK293 cells assessed as intracellular calcium flux measured for 300 secs at 1 sec time interval by Fluo-4 NW based FLIPR assay
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 459.8, ALogP 6.02, HBA 3, HBD 1, PSA 51.46, QED 0.44
Compound (SMILES): CCC[C@H](CC(=O)O)c1cccc(OCc2ccc(-c3cc(OC)ccc3F)c([C@@H]3CCCC3(C)C)c2)c1
InChIKey: GCNYPSKLNPGGBI-DJUQAAIZSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells incubated for 2 hrs measured over 20 secs in presence of human serum albumin by aequorin based luminescence assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 518.67, ALogP 8.73, HBA 3, HBD 1, PSA 55.76, QED 0.28
Compound (SMILES): CCCCCOC(=O)C1Cc2cc(OC)c(OC3CCCC3)cc2CN1C(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: HFFRAEQGECFLOB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 549.59, ALogP 6.22, HBA 6, HBD 0, PSA 74.3, QED 0.26
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3nc(N)nc4sncc34)[C@@H](C)C2)c(C)c1
InChIKey: NWYCQFUVTVKTQH-LBPRGKRZSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of recombinant human full length GST-tagged PI4K3beta expressed in baculovirus expression system using PI lipid kinase substrate after 60 mins by ADP-Glo assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 413.51, ALogP 2.73, HBA 8, HBD 2, PSA 109.5, QED 0.68
Compound (SMILES): Cc1ccc(Oc2ccc(C(=O)N3CCOC3=O)cc2)cc1
InChIKey: LHEILNLWZYSVHW-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins by HPLC-MS/MS analysis
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 297.31, ALogP 3.38, HBA 4, HBD 0, PSA 55.84, QED 0.87
Compound (SMILES): COc1cc(C(=O)NCCc2ccccc2)ccc1Nc1ncc2c(n1)N(C1CCCC1)[C@H](C)C(=O)N2C
InChIKey: ITDUQSWFIDASGI-LJQANCHMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) incubated for 1 hr by AlphaScreen biotin-JQ1 competition assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 514.63, ALogP 4.32, HBA 7, HBD 2, PSA 99.69, QED 0.46
Compound (SMILES): O=C(O)CCC(=O)N(C1CC1)[C@H]1c2cc(F)c(Cl)cc2N(C(=O)c2ccc(OC(F)(F)F)cc2)[C@H]2CCC[C@H]21
InChIKey: WRJJCUHPMXIEII-FTGWLVSGSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 expressed in HEK cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 568.95, ALogP 6.1, HBA 4, HBD 1, PSA 87.15, QED 0.41
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(C4CC4)cc3)cc2[nH]1)C(C)C
InChIKey: GRNFGKVKDDYCAJ-UEECLIOXSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of NS5A in HuH7 cell infected HCV genotype 1b Con1 assessed as decrease in viral replication after 3 days in presence of 40% human plasma by luciferase reporter gene assay
Measurement: EC50 = 0.354 nM (pChEMBL 9.449999809265137)
Descriptors: MW 872.08, ALogP 8.49, HBA 9, HBD 4, PSA 177.88, QED 0.1
Compound (SMILES): Cc1cc(Cn2c(N3CCNCC3)nc3c(N4CCC[C@@H]4CN)cc(Cl)cc32)cc(C)c1F
InChIKey: CAPZSPOPEHSYOZ-HXUWFJFHSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli by fluorescent probe S2 based fluorescence polarization anisotrophy saturation binding assay
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 471.02, ALogP 3.83, HBA 6, HBD 2, PSA 62.35, QED 0.59
Compound (SMILES): Cc1cc(C)c2cc(C(=O)NC3CN(c4ccc(F)c(F)c4)C3)ccc2n1
InChIKey: ZOTLNESNFNEMOR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 856 nM (pChEMBL 6.070000171661377)
Descriptors: MW 367.4, ALogP 3.75, HBA 3, HBD 1, PSA 45.23, QED 0.77
Compound (SMILES): O=C(Nc1ccccc1-c1nnn(-c2ccccc2)n1)c1ccc2c(c1)OCO2
InChIKey: CAJGSUMHXIBVGE-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of C-terminal GFP-fused human ABCG2 expressed in MDCK2 cells preincubated for 30 mins followed by Hoechst 33342 addition and measured every 60 secs for 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 385.38, ALogP 3.31, HBA 7, HBD 1, PSA 91.16, QED 0.58
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCN(CCN2CCC3(C2)C(=O)Nc2ccccc23)CC1
InChIKey: KSAJZUQQFWZUSQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta scintillation counting analysis
Measurement: Ki = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 438.96, ALogP 2.69, HBA 4, HBD 1, PSA 55.89, QED 0.8