lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1noc(-c2ccccc2)c1-c1cccc(O)c1
InChIKey: NZOCYHOISODYER-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis H37Rv His-tagged ptpB expressed in Escherichia coli BL21(DE3) using pNPP as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 281.27, ALogP 3.41, HBA 4, HBD 2, PSA 83.56, QED 0.77
Compound (SMILES): O=c1c2ccc(F)cc2oc2c(Cc3ccc4c(c3)OCO4)[nH]c(-c3nccs3)c12
InChIKey: KOWZZWZCSJUIGO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5A1 catalytic domain (535 to 860 residues) expressed in Escherichia coli BL21 using 3H-cGMP as substrate after 15 mins by liquid scintillation counting
Measurement: IC50 = 2.38 nM (pChEMBL 8.619999885559082)
Descriptors: MW 420.42, ALogP 4.86, HBA 6, HBD 1, PSA 77.35, QED 0.45
Compound (SMILES): COc1cc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: ZOHLQKPJBBLPRN-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 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 586.71, ALogP 5.7, HBA 6, HBD 1, PSA 58.28, QED 0.26
Compound (SMILES): O=C(Nc1ccccc1Cl)N1CCN(C(=O)c2cc(-c3ccccc3)nc3ccccc23)CC1
InChIKey: XMDAQRRQUNAMFC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 2.5 mins followed by capsaicin addition measured for 5 mins by aequorin dye based assay
Measurement: IC50 = 250.3 nM (pChEMBL 6.599999904632568)
Descriptors: MW 470.96, ALogP 5.55, HBA 3, HBD 1, PSA 65.54, QED 0.43
Compound (SMILES): CC(C)CCn1cnc2c(Nc3cccc(O)c3)nc(N[C@H]3CC[C@H](N)CC3)nc21
InChIKey: WQWAOPKSXYOQPY-WKILWMFISA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 409.54, ALogP 4, HBA 8, HBD 4, PSA 113.91, QED 0.47
Compound (SMILES): Cc1c(C(=O)NCCS(C)(=O)=O)sc2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c12
InChIKey: HTYQIJDCGZYOPT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 629.67, ALogP 4.2, HBA 9, HBD 3, PSA 156.45, QED 0.22
Compound (SMILES): CCOc1ccc(CN(C)C)cc1NC(=O)[C@H](NC(=O)N1CCN(c2ccc(F)cc2)CC1)[C@@H](C)c1c[nH]c2ccccc12
InChIKey: RGOJFPCOLHKDPK-JPQMRUPTSA-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 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 600.74, ALogP 5.41, HBA 5, HBD 3, PSA 92.94, QED 0.23
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@@H](C)n1nncc1CN3S(C)(=O)=O
InChIKey: AKXKWVKQWVIUCK-GFCCVEGCSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 469.5, ALogP 3.08, HBA 7, HBD 1, PSA 110.33, QED 0.49
Compound (SMILES): COc1cccc(C(=O)c2ccc3c(ccn3S(=O)(=O)c3cccc(/C=C/C(=O)NO)c3)c2)c1
InChIKey: MPHCHZFSBARRJN-DHZHZOJOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKKAc peptide as substrate
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 476.51, ALogP 3.64, HBA 7, HBD 2, PSA 114.7, QED 0.18
Compound (SMILES): CN(C)C(=O)c1ccc(OCCCCC[C@H]2CC[C@]3(CC2)COC(C)(C)C3)cc1
InChIKey: NOJGRWVDPKFOQU-IHRKKFBRSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.59, ALogP 5.7, HBA 3, HBD 0, PSA 38.77, QED 0.52
Compound (SMILES): O=c1c2cc(Cc3cccnc3)c3ccccc3c2ncn1[C@H]1CCCC[C@@H]1O
InChIKey: IVNYEJDNHRUBRM-VXKWHMMOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 385.47, ALogP 4.01, HBA 5, HBD 1, PSA 68.01, QED 0.54
Compound (SMILES): O=C(O)CCC(=O)N(C1CC1)[C@H]1c2cc(-c3cncnc3)ccc2N(C(=O)c2ccc(OC(F)(F)F)cc2)[C@H]2CCC[C@H]21
InChIKey: QCPVCOMCRAKACA-OBZNHSRCSA-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 594.59, ALogP 5.77, HBA 6, HBD 1, PSA 112.93, QED 0.35
Compound (SMILES): OC(c1ccccc1)(c1cccnc1)c1ccc2nc(Cl)c(-c3ccccc3)c(Cl)c2c1
InChIKey: TUTKHDVIJNWRAK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of 1,8-ANS from human N-terminal His-tagged RORgammat LBD (850 to 1635 residues) expressed in Escherichia coli by thermofluor assay
Measurement: Kd = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 457.36, ALogP 6.89, HBA 3, HBD 1, PSA 46.01, QED 0.3
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(OCC(=O)NCCC4=C5C(C)=CC(C)=[N+]5[B-](F)(F)n5c(C)cc(C)c54)cc3)[nH]c2c1=O
InChIKey: XIMHBHBACDXPTB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human adenosine A2B receptor expressed in CHO cell membranes assessed as inhibition of NECA-induced cAMP accumulation preincubated for 1 hr followed by NECA induction measured after 5 mins in presence of [3H]cAMP and bovine cAMP-binding protein by liquid scintillation counting method
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 617.47
Compound (SMILES): O=C(Cc1c(F)cccc1F)N1CCC(c2ccc3c(c2)OCO3)C1
InChIKey: LTCLFSYURZQSIA-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH after 10 mins by fluorescence assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 345.35, ALogP 3.25, HBA 3, HBD 0, PSA 38.77, QED 0.86
Compound (SMILES): CC(=O)N1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3n[nH]c(N)n3)CC2)C[C@@H]1C
InChIKey: XKTLMQFXVCRIDS-LIRRHRJNSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Mus musculus
UniProt: Q91XA9
Assay: Inhibition of mouse AMCase using 4-methylumbelliferyl beta-D-N,N' diacetylchitobioside hydrate as substrate measured after 60 mins by fluorometric method
Measurement: IC50 = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 431.97, ALogP 2.17, HBA 6, HBD 2, PSA 94.38, QED 0.77
Compound (SMILES): O=C1OCCN1CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21
InChIKey: CUELUJKGUMTLBJ-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 = 9768 nM (pChEMBL 5.010000228881836)
Descriptors: MW 346.33, ALogP 2.89, HBA 4, HBD 1, PSA 54.7, QED 0.79
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3nccc(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2)CC1
InChIKey: YPNMKTIHYIVLEE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin) after 90 mins by ADP-Glo assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 500.63, ALogP 4.59, HBA 8, HBD 1, PSA 75, QED 0.42
Compound (SMILES): Cc1cc(C)c2cc(C(=O)NC3CN(c4ncc(F)cn4)C3)ccc2n1
InChIKey: ZFXMBAUJTJQGPV-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.38, ALogP 2.4, HBA 5, HBD 1, PSA 71.01, QED 0.78
Compound (SMILES): O=C(CNCc1ccccc1F)Nc1ccc2nc3n(c(=O)c2c1)CCC3
InChIKey: ABTANIOYSSLHPL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE pre-incubated for 6 mins before ATCI substrate addition and measured after 12 mins by DTNB reagent dependent UV-Vis spectrophotometry based Ellman's method
Measurement: IC50 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 366.4, ALogP 2.21, HBA 5, HBD 2, PSA 76.02, QED 0.73
Compound (SMILES): COc1ccc(-c2ccccc2)cc1S(=O)(=O)Nc1cccnc1
InChIKey: YJDKKDFKUBEGRD-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP (unknown origin) in whole blood using pNPP as substrate
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 340.4, ALogP 3.56, HBA 4, HBD 1, PSA 68.29, QED 0.77
Compound (SMILES): O=C1/C(=C/c2ccc(OCCCN3CCCCC3)cc2)Cc2cc(OCc3ccc(Br)cc3)ccc21
InChIKey: JJPGVZOMHHYPJU-LGUFXXKBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected insect cell membranes using kynuramine as substrate after 15 to 20 mins by discontinuous fluorimetric method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.51, ALogP 7.11, HBA 4, HBD 0, PSA 38.77, QED 0.21
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=[Se])Nc2ccccc2)cc1
InChIKey: OYTLEMICGIEKBU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human 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 = 54.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 354.29
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(Cc2ccc(-c3cc(C(=O)O)cc(-n4cc(-c5ccc(C(F)(F)F)cc5)nn4)c3)s2)CC1
InChIKey: NRBXZNFOJROQOM-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 = 67200 nM (pChEMBL 4.170000076293945)
Descriptors: MW 613.66, ALogP 6.43, HBA 8, HBD 1, PSA 100.79, QED 0.27
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C=COC(N)=N1
InChIKey: VHDJWZVMMKIYKN-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 (43 to 545 residues) expressed in Escherichia coli BL21(DE3) using APP Swedish Lys-Met/Asn-Leu mutant as substrate incubated for 3 hrs by HTRF assay
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 351.34, ALogP 2.42, HBA 6, HBD 2, PSA 113.39, QED 0.88
Compound (SMILES): CC1C(=O)N(C)c2ccc(C(=O)Nc3ccccc3F)cc2N1C1CC1
InChIKey: YCTLWHXECSGLKI-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 = 177.5 nM (pChEMBL 6.75)
Descriptors: MW 353.4, ALogP 3.41, HBA 3, HBD 1, PSA 52.65, QED 0.92
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)[O-])c1cccc(-c2cccc3cnccc23)c1.[Na+]
InChIKey: UFSQYHJDUZGJCV-UHFFFAOYSA-M
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human PAI-1 assessed as remaining enzyme activity by measuring p-nitroaniline release pre-incubated for 15 mins before 2 nM Spectrozyme tPA substrate addition for 15 mins using 5 nM enzyme and chromogenic substrate S-2288 by spectrophotometry
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 402.84, ALogP 5.51, HBA 3, HBD 2, PSA 79.29, QED 0.47
Compound (SMILES): OC(c1ccc2c(c1)SCCN2S(O)(O)c1cccnc1)(C(F)(F)F)C(F)(F)F
InChIKey: MSVJTBZJMOGSJM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-tagged human RORgammat ligand binding domain expressed in human Jurkat cells by native IL17 promoter driven luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.42, ALogP 5.03, HBA 6, HBD 3, PSA 76.82, QED 0.56
Compound (SMILES): CCN(CC)c1ccc(CCNC(=O)c2ccc(O)cc2)cc1
InChIKey: BECNZUWIKCKMJG-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Agonist activity at human N-terminal alphaHis-SUMO-tagged ERRgamma-LBD (229 to 458 residues) expressed in Escherichia coli BL21 gold (DE3) cells assessed as decrease in RIP140 peptide recruitment after 2 hrs by TR-FRET assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 312.41, ALogP 3.21, HBA 3, HBD 2, PSA 52.57, QED 0.83
Compound (SMILES): CC1(C#N)CCN(c2c(C(=O)N3CCN(S(C)(=O)=O)C(C)(C)C3)cnc3ccc(F)cc23)CC1
InChIKey: RGJCAMFUXJFCCL-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 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 487.6, ALogP 3, HBA 6, HBD 0, PSA 97.61, QED 0.66
Compound (SMILES): CNC(=O)c1nnc2ccc(-c3ccc(OCCN(C)C)nc3)cc2c1N[C@@H](C)C1CCOCC1
InChIKey: OZTQOWSECIHVKD-KRWDZBQOSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM autophosphorylation at Ser1981 residue in human HT-29 cells measured after 1 hr by Hoechst staining based fluorescence assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 478.6, ALogP 3.22, HBA 8, HBD 2, PSA 101.5, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)cc1
InChIKey: CDVPARPTSXWSQA-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 = 68.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 478.4, ALogP 4.29, HBA 4, HBD 3, PSA 101.29, QED 0.45
Compound (SMILES): O=c1oc2ccc(Cl)cc2n1CC(O)c1ccc(Cl)cc1
InChIKey: GENOKMPIYBWGMN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IFNgamma-induced IDO1 in human HeLa cells using L-tryptophan as substrate after 24 hrs
Measurement: IC50 = 62660 nM (pChEMBL 4.199999809265137)
Descriptors: MW 324.16, ALogP 3.63, HBA 4, HBD 1, PSA 55.37, QED 0.8
Compound (SMILES): CC1=NN(c2ccc(C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)Nc3cc(C(=O)Nc4cn(C)c(C(=O)Nc5cn(C)c(C(=O)Nc6cc(C(=O)NCCCC(=O)Nc7cc(C(=O)Nc8cc(C(=O)Nc9cc(C(=O)Nc%10cc(C(=O)NCCCN(C)C)n(C)c%10)n(C)c9)n(C)c8)n(C)c7)n(C)c6)n5)n4)n(C)c3)cc2)C(=O)/C1=C/c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1
InChIKey: XTOPVFVFNKDVHL-NCDVPGOZSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin) using H3 peptide and acetyl-coA as substrate by fluorometric assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 1884.01
Compound (SMILES): COc1ccc(-c2c3c4cc(OCCN(C)C)c(OCCN(C)C)cc4oc(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: CZMBJXVKQZETOV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) T790M/L858R double mutant preincubated for 30 mins followed by poly (Glu-Tyr) biotinylated peptide substrate addition measured after 30 mins in presence of ATP by ELISA
Measurement: IC50 = 232.9 nM (pChEMBL 6.630000114440918)
Descriptors: MW 627.69, ALogP 5.33, HBA 11, HBD 2, PSA 118.48, QED 0.18
Compound (SMILES): C[C@@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)N1CCN(c2ccc(F)cc2)C(=O)C1)C(=O)Nc1cc(CN(C)C)ccc1OC(F)(F)F
InChIKey: CNOKPFYAAOGLJS-WENCNXQZSA-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 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 654.67, ALogP 5.44, HBA 5, HBD 3, PSA 110.01, QED 0.21
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(P(=O)(O)O)c(OCC)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: FGXIOOMXSBYXDY-RTBURBONSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of recombinant human N-terminal 6His/flag-tagged BMP1 (121 to 721 residues) expressed in CHO cells using ((5-FAM)-ELIDQYDVQRDDSSDGSLED-K(5,6 TAMRA)-CONH2) as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 553.55, ALogP 2.77, HBA 7, HBD 5, PSA 178.64, QED 0.05
Compound (SMILES): COc1ccc2c(-c3cccc(C#C[C@]4(O)CCN(C)C4=O)c3)nc(C(N)=O)n2c1
InChIKey: VSFYURZOMRPUHE-QFIPXVFZSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) expressed in HEK293 cells harboring NFkB-Luc assessed as reduction in NFkB signal after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 404.43, ALogP 1.05, HBA 6, HBD 2, PSA 110.16, QED 0.63
Compound (SMILES): Nc1ccc(/N=N/c2c(N)ccc3cc(S(=O)(=O)[O-])cc(O)c23)c(S(=O)(=O)[O-])c1.[Na+].[Na+]
InChIKey: XHWOCFKPINOVST-LLIZZRELSA-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 = 8850 nM (pChEMBL 5.050000190734863)
Descriptors: MW 438.44, ALogP 2.62, HBA 9, HBD 5, PSA 205.73, QED 0.23
Compound (SMILES): O=C(CC1CNc2ccccc21)NC1CCc2ccccc2C1
InChIKey: DOROOKBHTQNRLG-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P04273
Assay: Binding affinity to Syrian hamster PrPC
Measurement: Kd = 48600 nM (pChEMBL 4.309999942779541)
Descriptors: MW 306.41, ALogP 3.26, HBA 2, HBD 2, PSA 41.13, QED 0.91
Compound (SMILES): CCN(C1(C(=O)NO)CN(C(=O)C(C)C)C1)S(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1
InChIKey: FXODWXUWALXWSO-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 540.64, ALogP 2.88, HBA 7, HBD 2, PSA 129.14, QED 0.32
Compound (SMILES): CCCCOc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2C=C2C(=O)NC(=O)NC2=O)cc1
InChIKey: BWWQSQZFPSEGSZ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 expressed in 293 cell microsomes preincubated for 15 mins followed by PGH2 substrate addition measured after 3 secs by enzyme immunoassay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 464.91, ALogP 4.12, HBA 6, HBD 2, PSA 102.32, QED 0.31
Compound (SMILES): CCN(CC)CCNC(=O)c1ccnc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIKey: KSXZIQVIDPCSIU-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of recombinant human full length His-tagged CaMK2delta expressed in baculovirus using Biotin labelled STK1 as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 420.54, ALogP 3.59, HBA 7, HBD 1, PSA 75.42, QED 0.47
Compound (SMILES): O=C(Cn1ccc(-c2ccccn2)n1)Nc1cnn(-c2ccccc2)c1
InChIKey: OHJJNICSOGMLGO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Mus musculus
UniProt: P28028
Assay: Inhibition of full-length GST-tagged mouse BRAF V600E mutant using recombinant human full length N-terminal His-tagged MEK1 as substrate preincubated for 1 hr followed by substrate addition measured after 25 mins by Nu-page gel-based phosphor screen analysis
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 344.38, ALogP 2.77, HBA 6, HBD 1, PSA 77.63, QED 0.6
Compound (SMILES): COc1ccc(C(C(=O)Nc2ccc3c(c2)CCC3(C)C)N(C)C(=O)c2ccc(=O)[nH]c2)cc1
InChIKey: HBPLCOVCXZOVDN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY-cholesterol from human His-tagged RORgammat after 20 mins by TR-FRET assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 459.55, ALogP 4.06, HBA 4, HBD 2, PSA 91.5, QED 0.58
Compound (SMILES): CN(C)C(=O)c1ccc(OCCCCCC2CCC3(CCCCC3)CC2)cc1
InChIKey: HFRWHYBXIUUBPU-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 385.59, ALogP 6.47, HBA 2, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N1CCC[C@@H]1C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC(C)(C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: WOZNEQWJLKGCEU-YRWLSVCBSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human neuropeptide Y2 receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 120 mins by liquid scintillation counting method
Measurement: EC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 1737.09
Compound (SMILES): Cl.O=C(O)CCN1CCC2(CC1)COc1cc(OCc3cc(Cl)ccc3Cl)ccc12
InChIKey: UYLWSLDRYJFERA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as increase in calcium flux by aequorin-derived luminescence assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 436.33, ALogP 4.77, HBA 4, HBD 1, PSA 59, QED 0.71
Compound (SMILES): O=C(Nc1ccc(C(=O)O)c(O)c1)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: HUPASKFDURPNGE-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Inhibition of human recombinant SIRT6 assessed as reduction in NAD+-dependent deacetylase activity using Arg-His-Lys-Lys(epsilon-acetyl)-AMC substrate and NAD+ by fluorescence based assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 366.33, ALogP 3.19, HBA 5, HBD 4, PSA 128.87, QED 0.55
Compound (SMILES): COc1nc2ccc(Br)cc2cc1[C@@H](c1cccnc1N(C)C)[C@@](O)(CCN(C)C)c1cccc(F)c1
InChIKey: DSVKXYPRJJHWMH-GGXMVOPNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) after 20 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 567.5, ALogP 5.58, HBA 6, HBD 1, PSA 61.72, QED 0.29
Compound (SMILES): CN1CCC(Nc2nc(NCc3nc4c(F)c(F)ccc4[nH]3)c3ncn(-c4cccc(F)c4)c3n2)CC1
InChIKey: WLIDYLPYZWGLBC-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 507.52, ALogP 4.23, HBA 8, HBD 3, PSA 99.58, QED 0.32
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccc(OCCCCCCN4CCC(C)CC4)cc3o2)cc1
InChIKey: SFFSPCVLRTXNJI-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 = 48.12 nM (pChEMBL 7.320000171661377)
Descriptors: MW 449.59, ALogP 6.14, HBA 5, HBD 0, PSA 51.91, QED 0.35
Compound (SMILES): COc1cncc(NC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)c1
InChIKey: FHGKXWSNTAZCCJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 357.41, ALogP 4.61, HBA 4, HBD 2, PSA 67.01, QED 0.49
Compound (SMILES): C[C@H](Oc1ccc(C#N)cc1C(=O)N1Cc2cn(-c3cncc(F)c3)nc2C1)C(F)(F)F
InChIKey: DMRVMJNKRAGVQH-LBPRGKRZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at 10 nM to 10 uM at holding potential of -80 mV measured after 5 mins by QPatch automated patch clamp electrophysiology method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.38, ALogP 3.76, HBA 6, HBD 0, PSA 84.04, QED 0.57
Compound (SMILES): CCOc1ccc(-c2c(C#N)c(N)nc(SCC(=O)NC)c2C#N)cc1
InChIKey: CLAMMXDRXFDLCJ-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 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 367.43, ALogP 2.31, HBA 7, HBD 2, PSA 124.82, QED 0.75
Compound (SMILES): CC(C)(C)c1ccc(C(=O)/C(C#N)=N/Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIKey: IDWLHEWPPOFQKC-WPWMEQJKSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Antagonist activity at recombinant full length EPAC2 (unknown origin) assessed as inhibition of cAMP-mediated Rap1b-BODIPY GDP nucleotide exchange activity
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 407.82, ALogP 5.83, HBA 4, HBD 1, PSA 65.25, QED 0.39
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(-c3cc(-c4ccc(C(=O)O)cc4)ccc3OCCCCO)ccc21
InChIKey: RGKOTQUMRCWTMY-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Agonist activity at GAL4 DNA-binding domain-tagged RARgamma (unknown origin) ligand-binding domain expressed in human HG5LN cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 472.63, ALogP 7.22, HBA 3, HBD 2, PSA 66.76, QED 0.34
Compound (SMILES): COc1ccc2cc(-c3cn(C[C@H]4NC[C@@H](O)[C@H]4O)nn3)ccc2c1
InChIKey: ZOOUMQYUSBXRNQ-KURKYZTESA-N
Target: Alpha-galactosidase (SINGLE PROTEIN), Coffea arabica
UniProt: Q42656
Assay: Inhibition of coffee beans alpha-galactosidase using p-nitrophenyl glycopyranoside preincubated for 5 mins followed by substrate addition measured after 20 mins by visible absorption spectroscopic method
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 340.38, ALogP 0.8, HBA 7, HBD 3, PSA 92.43, QED 0.65
Compound (SMILES): CCOC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=NC1c1ccc(F)cc1F
InChIKey: ZKNHSMSJLXGXSD-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 448.5, ALogP 2.66, HBA 8, HBD 1, PSA 76.05, QED 0.69
Compound (SMILES): COc1ccc(CC(=O)Nc2cnn(C)c2)cc1OC
InChIKey: IABOUVDWQNCGMZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Mus musculus
UniProt: P28028
Assay: Inhibition of full-length GST-tagged mouse BRAF V600E mutant using recombinant human full length N-terminal His-tagged MEK1 as substrate preincubated for 1 hr followed by substrate addition measured after 25 mins by Nu-page gel-based phosphor screen analysis
Measurement: IC50 = 4430 nM (pChEMBL 5.349999904632568)
Descriptors: MW 275.31, ALogP 1.62, HBA 5, HBD 1, PSA 65.38, QED 0.9
Compound (SMILES): c1cc(-c2ccc3nccn3n2)c2cc[nH]c2n1
InChIKey: QVTIEDAELODWLO-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of full-length N-terminal GST-fused human PKC-iota expressed in baculovirus expression system using (5FAM) RFARKGSLRQKNV as substrate after 60 mins by caliper assay
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 235.25, ALogP 2.27, HBA 4, HBD 1, PSA 58.87, QED 0.55
Compound (SMILES): Cl.O=S1(=O)CCC(NCCOc2cc(F)ccc2Cl)c2ccccc21
InChIKey: PNVCUCKAMHNRBR-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1B-adrenoreceptor expressed in CHOK1 cell membranes after 60 mins by TopCount liquid scintillation counting method
Measurement: Ki > 120 nM (pChEMBL 6.921000003814697)
Descriptors: MW 369.85, ALogP 3.37, HBA 4, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1cc(N2CCOCC2)nc(N2CCN(S(C)(=O)=O)CC2)n1
InChIKey: BSBZBFWQLKXCBH-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 523.57, ALogP 1.68, HBA 10, HBD 0, PSA 105.92, QED 0.48
Compound (SMILES): C[C@@]1(C(=O)N2CCN(C3CC3)c3ccccc32)CCCN1Cc1cc(Cl)ccc1Cl
InChIKey: LJNFWDPBUUUGBL-DEOSSOPVSA-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 444.41, ALogP 5.36, HBA 3, HBD 0, PSA 26.79, QED 0.64
Compound (SMILES): Cn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(OCCCCC(=O)NO)ccc34)n2)cn1
InChIKey: PZZISXZLMYPODT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human His-tagged c-Met cytoplasmic domain (956 to 1390 residues) expressed in baculovirus expression system using poly (Glu,Tyr)4:1 as substrate after 60 mins by spectrophotometric analysis
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 478.51, ALogP 2.33, HBA 10, HBD 2, PSA 133.39, QED 0.19
Compound (SMILES): Cl.O=P(O)(O)OCCN1CCC2(CC1)COc1cc(OCc3c(Cl)cccc3Cl)ccc12
InChIKey: LCAOMYPZOURCEH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as increase in calcium flux by aequorin-derived luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.3, ALogP 4.41, HBA 5, HBD 2, PSA 88.46, QED 0.56
Compound (SMILES): COc1ccccc1-c1nc(C)c(COc2ccccc2C(=O)O)o1
InChIKey: BQNCBDJCTMMQQF-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity at VP16-fused VDR-LBD (unknown origin) expressed in HEK293T cells assessed as inhibition of ligand-induced GAL4-fused SRC1 coactivator recruitment by two-hybrid luciferase reporter gene assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 339.35, ALogP 3.94, HBA 5, HBD 1, PSA 81.79, QED 0.73
Compound (SMILES): OCc1ccoc1-c1nccc2c1[nH]c1ccccc12
InChIKey: YFNWKBJECXFSDK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 264.28, ALogP 3.47, HBA 3, HBD 2, PSA 62.05, QED 0.58
Compound (SMILES): CC(=O)N1CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)CC1
InChIKey: LIYJCNDTFMBOAZ-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 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 453.52, ALogP 1.74, HBA 5, HBD 0, PSA 77.06, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc(CC(=O)Nc2ncn(Cc3ccc(F)c(F)c3)n2)cc1
InChIKey: AVPUDFIGAQYICF-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 (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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 384.43, ALogP 4.08, HBA 4, HBD 1, PSA 59.81, QED 0.72
Compound (SMILES): COc1ccc2cc(C(C)C(=O)NCCCOc3ccc(S(N)(=O)=O)cc3)ccc2c1
InChIKey: IHKYZJVXRBQNME-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 = 57.6 nM (pChEMBL 7.239999771118164)
Descriptors: MW 442.54, ALogP 3.18, HBA 5, HBD 2, PSA 107.72, QED 0.5
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3cc[n+](Cc4ccccc4F)cc3)ccc12.[Br-]
InChIKey: DMGKKGXQFVPDLI-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to 180 secs by Ellman's method
Measurement: IC50 = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 376.41, ALogP 4.16, HBA 3, HBD 0, PSA 43.32, QED 0.39
Compound (SMILES): CC(C)CCn1cnc2c(NCc3cccc(Cl)c3)nc(N[C@H]3CC[C@H](N)CC3)nc21
InChIKey: GWJQYQGLRVOJOV-WGSAOQKQSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 442.01, ALogP 4.82, HBA 7, HBD 3, PSA 93.68, QED 0.46
Compound (SMILES): CNC(=O)c1cccc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)n1
InChIKey: XDVASEGAPAKNCG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonistic activity at human 5-HT1A receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.49, ALogP 3.76, HBA 6, HBD 1, PSA 80.49, QED 0.55
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(-c2cccc(C(F)(F)F)c2)cc1-c1ccnc(CN)c1
InChIKey: WFFJQEDUERJHMW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK cells by automated patchXpress electrophysiology method
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 608.63, ALogP 6.21, HBA 9, HBD 2, PSA 143.88, QED 0.21
Compound (SMILES): O=C(O)CS(=O)(=O)c1ccc(OCc2cccc(-c3ccccc3)c2)cc1
InChIKey: PIUPJJHRQKYEJR-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 = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 382.44, ALogP 3.79, HBA 4, HBD 1, PSA 80.67, QED 0.67
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCC(=O)NC1CCN(CCN)CC1
InChIKey: FIKBZEIKIMRORH-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 503.67, ALogP 1.49, HBA 8, HBD 4, PSA 118.7, QED 0.25
Compound (SMILES): COc1ccccc1-c1ccnc(Nc2cccc(Cn3cnc4ccccc43)c2)n1
InChIKey: ZNYWIWXWOHYBON-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 407.48, ALogP 5.29, HBA 6, HBD 1, PSA 64.86, QED 0.41
Compound (SMILES): O=c1[nH]c2cc(OC(F)(F)F)ccc2n1C1CCN(Cc2ccccc2Cl)CC1
InChIKey: FVLLUBZIKPBYIK-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 = 1236 nM (pChEMBL 5.909999847412109)
Descriptors: MW 425.84, ALogP 4.72, HBA 4, HBD 1, PSA 50.26, QED 0.66
Compound (SMILES): Clc1ccc(-c2nn(Cc3ccccc3)c3c2CCNCC3)cc1
InChIKey: UKJPMZGILXATGT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at 5-HT1A receptor (unknown origin)
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 337.85, ALogP 3.94, HBA 3, HBD 1, PSA 29.85, QED 0.78
Compound (SMILES): COc1cccc(-c2nc(C)c(COc3ccccc3C(=O)O)o2)c1
InChIKey: NGLARNTYMMPJOU-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity at VP16-fused VDR-LBD (unknown origin) expressed in HEK293T cells assessed as inhibition of ligand-induced GAL4-fused SRC1 coactivator recruitment by two-hybrid luciferase reporter gene assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 339.35, ALogP 3.94, HBA 5, HBD 1, PSA 81.79, QED 0.73
Compound (SMILES): COC[C@H](C)Oc1cc(Oc2ccc(C(=O)N3CCC3)cc2)cc(C(=O)Nc2nc3c(s2)CCN(C(=O)OC(C)(C)C)C3)c1
InChIKey: CFDATENPAYNOGA-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 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 622.74, ALogP 5.74, HBA 9, HBD 1, PSA 119.53, QED 0.32
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(C4CCC(C(=O)NO)CC4)ccc3OCC)nc12
InChIKey: OLKDVNRJRHYWKX-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 = 8380 nM (pChEMBL 5.079999923706055)
Descriptors: MW 453.54, ALogP 3.45, HBA 7, HBD 3, PSA 122.13, QED 0.37
Compound (SMILES): Cc1ncc(-c2ccc3c(c2)N(c2cncc(N4CCCC4=O)n2)C(=O)C3(C)C)cn1
InChIKey: AEENHDGSIRJASM-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JIM1
Assay: Inhibition of mouse ENT1 expressed in mammalian cells assessed as reduction in [2,8-H]adenosine uptake by liquid scintillation counting method
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 414.47, ALogP 3.32, HBA 6, HBD 0, PSA 92.18, QED 0.65
Compound (SMILES): CC(C)(C)COc1ccc(-n2cc(C(=O)O)c(C(F)(F)F)n2)cc1C#N
InChIKey: NLMVIGBJQBACIZ-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 367.33, ALogP 3.89, HBA 5, HBD 1, PSA 88.14, QED 0.89
Compound (SMILES): C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3
InChIKey: ZWDZSNJVFAYAOQ-VOMXGJAFSA-N
Target: Alpha-crystallin B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P02511
Assay: Inhibition of alpha-crystallin B R120G mutant (unknown origin)-induced intracellular protein aggregation expressed in human HeLa cells or HLE-B3 cells incubated for 6 to 8 hrs by fluorescence microscopy relative to untreated control
Measurement: EC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 442.73, ALogP 7.88, HBA 2, HBD 1, PSA 37.3, QED 0.44
Compound (SMILES): COC(=O)c1cc(OCCCCCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)ccc1O.[Br-]
InChIKey: PRYKVXLCVDRDAE-UHFFFAOYSA-N
Target: Alternative oxidase, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q26710
Assay: Inhibition of recombinant Trypanosoma brucei brucei alternative oxidase using ubiquinol-1 as substrate incubated for 2 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 611.78, ALogP 8.84, HBA 4, HBD 1, PSA 55.76, QED 0.07
Compound (SMILES): Nc1cc(N2CCN(CCCP(=O)(O)O)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1
InChIKey: HHYVHWUYAFUNCB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 (unknown origin)
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 574.71, ALogP 2.76, HBA 9, HBD 6, PSA 151.9, QED 0.14
Compound (SMILES): O=C(O)COC(=O)N(C1CC1)C1c2ccccc2N(C(=O)c2ccccc2)C2CCCC21
InChIKey: GKESZSTUPZONQP-UHFFFAOYSA-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 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 434.49, ALogP 4.24, HBA 4, HBD 1, PSA 87.15, QED 0.76
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4ccc(NC)nc4)cc3)cc2C(F)(F)F)CC1
InChIKey: NCGRGWJXAPPPSD-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 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 512.58, ALogP 5.59, HBA 5, HBD 3, PSA 72.53, QED 0.39
Compound (SMILES): COC[C@@H](C)Nc1nc(N[C@H]2CC[C@@H](NC(=O)NC(C)C)CC2)c2cc(-c3cccc(F)c3)ccc2n1
InChIKey: QZMVRULPVHKUMJ-YSZBQJHXSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18910
Assay: Agonist activity at rat NPR-A expressed in CHO cells assessed as increase in cGMP accumulation after 15 mins by fluorescent assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 508.64, ALogP 5.31, HBA 6, HBD 4, PSA 100.2, QED 0.31
Compound (SMILES): CC(=O)C1(c2ccccc2)CCN(c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3ccc(F)cc23)CC1
InChIKey: QKLGTXPKMMTLTA-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 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 538.65, ALogP 3.22, HBA 6, HBD 0, PSA 90.89, QED 0.5
Compound (SMILES): CC(COc1ccccc1-c1ccccc1)N1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: YIISVHYPERKUFP-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 cells after 1 hr by microbeta counting analysis
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 468.59, ALogP 4.7, HBA 4, HBD 1, PSA 58.64, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O
InChIKey: VIUDMKMJYUQPGK-NUGBPCKUSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor protease using substrate containing CyPet and YPet linked by RRKKVYPYPMEGTIA sequence preincubated for 30 mins followed by substrate addition measured every 2 mins for 3 hrs by FRET assay
Measurement: IC50 = 1198 nM (pChEMBL 5.920000076293945)
Descriptors: MW 2017.43
Compound (SMILES): O=C(Oc1cccc(/C=C2\Cc3ccccc3C2=O)c1)c1cc(Cl)cc(Cl)c1
InChIKey: IHWFQLPSJKRVBC-LZYBPNLTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AchE in albino LACA mouse brain using acetylthiocholine iodide as substrate incubated for 10 mins measured for 2 mins by Ellman's method
Measurement: IC50 = 43270 nM (pChEMBL 4.360000133514404)
Descriptors: MW 409.27, ALogP 6.04, HBA 3, HBD 0, PSA 43.37, QED 0.3
Compound (SMILES): O=C(NCCN1CCOCC1)c1cccc(-c2cnc3ccc(-c4cccs4)nn23)c1
InChIKey: BSKWNGRJFIOZOV-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of recombinant human full length His-tagged CaMK2delta expressed in baculovirus using Biotin labelled STK1 as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 433.54, ALogP 3.19, HBA 7, HBD 1, PSA 71.76, QED 0.51
Compound (SMILES): CC1CN(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)C(=O)N1
InChIKey: LWBGFYMVAIWBQD-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 = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 359.38, ALogP 2.85, HBA 3, HBD 2, PSA 57.5, QED 0.75
Compound (SMILES): C[C@@H](N[C@H]1CC[C@@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1)C(=O)O
InChIKey: POLFXOSYBGYACO-RLLQIKCJSA-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 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 471.56, ALogP 5.02, HBA 7, HBD 3, PSA 115.29, QED 0.35
Compound (SMILES): Cc1csc(NC(=O)c2cc(C(F)(F)c3cncnc3)cc3cccnc23)n1
InChIKey: WMANVHZDYKNLDT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of EC80 glutamate-induced Ca2+ mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 397.41, ALogP 4.18, HBA 6, HBD 1, PSA 80.66, QED 0.56