lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2cc(-c3ccccc3)ccc2O)cc1
InChIKey: XEUUEGTVILVQSM-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of recombinant human 17beta-HSD2 expressed in HEK293 cells using estradiol as substrate after 10 mins in presence of radiolabeled tracer substrate by scintillation counting method
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 381.5, ALogP 5.16, HBA 3, HBD 2, PSA 66.4, QED 0.61
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(C(F)(F)F)c(Cl)c2)[C@@H]2[C@@H](N3CC[C@H](O)C3)CCC[C@@H]21
InChIKey: YHBAKZWRSAFSGD-LDBRAYGESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa-type opioid receptor in guinea pig brain membranes after 120 mins by solid scintillation counting
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 503.95, ALogP 3.17, HBA 5, HBD 1, PSA 73.32, QED 0.69
Compound (SMILES): Nc1nc(NC2CCCCC2)c2c(C(F)(F)F)c[nH]c2n1
InChIKey: MDHVQOJKWDXZIF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of recombinant human N-terminal GST-tagged IKKalpha (1 to 745 residues) expressed in baculovirus expression system using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 299.3, ALogP 3.3, HBA 4, HBD 3, PSA 79.62, QED 0.79
Compound (SMILES): C[C@H](Nc1nc(N)nc(C(F)F)c1C#N)c1nc2c(F)cc(F)cc2c(=O)n1-c1cc[nH]n1
InChIKey: LVWNHXQQNCSYCR-ZETCQYMHSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full length PI3K p110alpha/p85 alpha using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 459.37, ALogP 2.74, HBA 9, HBD 3, PSA 151.19, QED 0.39
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(Cn2cc(-c3ccc(NC(=O)NCc4cccnc4)cc3)nn2)cc1
InChIKey: DQXRTBMMUDAJNA-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human recombinant NAMPT using NAM as substrate preincubated for 5 mins followed by substrate addition measured after 15 mins by fluorescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 518.58, ALogP 4.54, HBA 7, HBD 4, PSA 139.85, QED 0.22
Compound (SMILES): CCN(c1ccc2c(c1)cc(C)c(=O)n2C)S(=O)(=O)c1ccc(C#N)cc1OC
InChIKey: QFFNGUVYHVBZQM-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of human BRPF1 (627 to 740 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 411.48, ALogP 2.94, HBA 6, HBD 0, PSA 92.4, QED 0.64
Compound (SMILES): CC(C)OC(=O)CN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H](N3CCCC3)CCC[C@@H]21
InChIKey: QEKBZXUBRBSQAQ-WRALFONMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa-type opioid receptor in guinea pig brain membranes after 120 mins by solid scintillation counting
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 496.48, ALogP 4.02, HBA 5, HBD 0, PSA 53.09, QED 0.56
Compound (SMILES): C(=C/c1cccnc1)\Cc1nn2c(-c3ccccc3)nnc2s1
InChIKey: DNBCWAHGXCKSFF-GQCTYLIASA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of recombinant human N-terminal His-tagged dCTPase 1 expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by malachite green reagent based assay
Measurement: IC50 = 558 nM (pChEMBL 6.25)
Descriptors: MW 319.39, ALogP 3.5, HBA 6, HBD 0, PSA 55.97, QED 0.58
Compound (SMILES): C[C@H](NC(=O)c1cc(Cl)cnc1Oc1ccccc1F)c1ccc(C(=O)O)cc1
InChIKey: NJFULEFICKSYBF-LBPRGKRZSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP level by HTS assay
Measurement: IC50 = 61.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 414.82, ALogP 4.86, HBA 4, HBD 2, PSA 88.52, QED 0.6
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(Cl)c(-n2cc(F)c3cc(-c4ccc(C(F)(F)F)cc4)cnc32)cc1F
InChIKey: VHXZRXCEUWQBLW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells assessed as inhibition of peak current after 50 secs by automated patch clamp assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 529.87, ALogP 5.33, HBA 5, HBD 1, PSA 81.06, QED 0.36
Compound (SMILES): Cc1cc(NC2CCN(C(=O)CCNCC(=O)O)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1
InChIKey: AIETUBHCUYNJHA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human liver microsomal CYP3A4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 613.81, ALogP 1.75, HBA 12, HBD 6, PSA 174.25, QED 0.13
Compound (SMILES): C[C@H](NC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C
InChIKey: OWLAQGVNMAOZQY-PJNGXKMASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 catalytic activity pre-incubated for 15 mins followed by 4-NPA substrate addition and measured every 12 to 15 secs for 5 mins by spectrophotometry
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 526.66, ALogP 3.63, HBA 6, HBD 3, PSA 135.79, QED 0.51
Compound (SMILES): COCC(NC(=O)N1CC(=O)Nc2cc(OC)cnc21)c1ccc(OC(F)(F)F)cc1
InChIKey: BEQCCXANGRRZOT-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human full-length His-tagged PDE2A3 expressed in fall armyworm Sf9 cells using [3H]cGMP as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by scintillation counting
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 440.38, ALogP 2.84, HBA 6, HBD 2, PSA 102.02, QED 0.72
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)N1CCC(C(=O)Nc2ccccn2)CC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Cl
InChIKey: JEZXVUZBIQGGPF-CONSDPRKSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome pretreated for 15 mins followed by Suc-Leu-Leu-Val-Tyr-AMC substrate addition by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 718.3, ALogP 4.45, HBA 6, HBD 5, PSA 161.63, QED 0.17
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(C(=O)Cc2ccccc2)CC1
InChIKey: PTHKGENEOCFHRZ-VWLOTQADSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of human TG2 using AL5 as substrate by colorimetric assay
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 520.63, ALogP 2.67, HBA 5, HBD 2, PSA 108.05, QED 0.33
Compound (SMILES): CN(C/C=C/c1cccc(C(F)(F)F)c1)Cc1ccc2c(c1)CCO2.Cl
InChIKey: JGARZHUTCYAHNJ-WGCWOXMQSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 = 238.6 nM (pChEMBL 6.619999885559082)
Descriptors: MW 347.38, ALogP 4.79, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): O=C(N[C@H]1CC[C@H](C(=O)O)CC1)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIKey: XIKFXEUSDBQREV-QUGLQKSYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 588.51, ALogP 5.54, HBA 4, HBD 4, PSA 107.53, QED 0.38
Compound (SMILES): CC(C)=CCC/C(=C/CC/C(C)=C/CC/C(C)=C/CC1=CC(=O)C=C(C)C1=O)C(=O)O
InChIKey: IKUIJYZNRMQNBM-FWXQPYBBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate incubated for 15 mins by spectrophotometric analysis
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 424.58, ALogP 6.61, HBA 3, HBD 1, PSA 71.44, QED 0.22
Compound (SMILES): CNC(=O)c1c[n+](Cc2ccccc2)ccc1CC1Cc2cc(OC)c(OC)cc2C1=O.[Br-]
InChIKey: FRZAJYHESYBYAU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's spectrophotometric method
Measurement: IC50 = 4765 nM (pChEMBL 5.320000171661377)
Descriptors: MW 431.51, ALogP 3, HBA 4, HBD 1, PSA 68.51, QED 0.58
Compound (SMILES): CCCCc1ccc(NC(=O)c2ccccc2OCc2cn(CCN3CCc4cc(OC)c(OC)cc4C3)nn2)cc1
InChIKey: FTZADRGBFCIRLX-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 at 5 uM measured after 48 hrs by MTT assay (Rvb = 43.75 to 96.91 uM)
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 569.71, ALogP 5.53, HBA 8, HBD 1, PSA 90.74, QED 0.23
Compound (SMILES): Cc1nc(-c2cccc3ccccc23)sc1C(=O)N1CCN(C)CC1
InChIKey: VSAPOZMERHDMFC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 351.48, ALogP 3.66, HBA 4, HBD 0, PSA 36.44, QED 0.71
Compound (SMILES): NCc1c(Cc2ccccc2)nc2ccc(OCC(N)=O)cc2c1-c1ccccc1
InChIKey: IQEFWNFFSCIXOC-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 purified from Caco2 cells pre-incubated for 15 mins before Gly-Pro-pNA substrate addition and measured after 60 mins
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 397.48, ALogP 3.82, HBA 4, HBD 2, PSA 91.23, QED 0.5
Compound (SMILES): Cc1cc(-c2ccc3ncc4nnn([C@@H](C)c5ccc(Cl)cc5)c4c3c2)ccn1
InChIKey: MZZYLOJGLZYTLZ-HNNXBMFYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human DYRK1A expressed in insect cells using RRRFRPASPLRGPPK peptide as substrate after 40 mins in presence of [gamma-33P]-ATP by scintillation counting
Measurement: IC50 = 1756 nM (pChEMBL 5.75)
Descriptors: MW 399.89, ALogP 5.61, HBA 5, HBD 0, PSA 56.49, QED 0.4
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)CO)cc1OC2(C)C
InChIKey: SYZOQGGINYCNDW-HUUCEWRRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in HEK293 cells by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 316.44, ALogP 4.27, HBA 3, HBD 2, PSA 49.69, QED 0.8
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccc(Cl)c(Cl)c2)NC(=O)c2cnn(C3CCOCC3)n2)CC1
InChIKey: JGZKGEKZSSLWMP-KRWDZBQOSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate by fluorimetric method
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 477.35, ALogP 2.45, HBA 7, HBD 2, PSA 121.93, QED 0.63
Compound (SMILES): CN1CCN(C2(c3nc(-c4cnc(N)c(-n5nnc6ccccc65)n4)nn3C)CC2)CC1
InChIKey: MEYIWAAXYIHRFH-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 431.51, ALogP 0.82, HBA 11, HBD 1, PSA 119.7, QED 0.5
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: OWWOIHXIUZIOGG-UTLBBGHISA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R LBD expressed in HEK293 cell membranes incubated for 16 to 23 hrs in dark by scintillation proximity assay
Measurement: Ki = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 1743.06
Compound (SMILES): Cn1c2ccc(C#N)cc2c2nc(SCC(=O)NC3CCCCC3)n(-c3ccccc3)c(=O)c21
InChIKey: FXDNNOFRYNLDIY-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human TLR4 expressed in HEK293 blue cells assessed as induction of NF-kappaB activation-mediated SEAP production after 20 to 24 hrs by colorimetric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.59, ALogP 4.29, HBA 7, HBD 1, PSA 92.71, QED 0.35
Compound (SMILES): COc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=O)c2cccc(I)c2)cc1
InChIKey: IKDSUVKDHKSQPB-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2B receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 557.43, ALogP 5.91, HBA 4, HBD 0, PSA 48, QED 0.34
Compound (SMILES): Cc1ccc2cccc(NCc3ccc(C(=O)NO)cc3)c2n1
InChIKey: INODTFDZEFDMBH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human N-terminal GST-tagged HDAC6 expressed in baculovirus infected insect cells using RHK-K(Ac)-AMC as substrate after 90 mins by fluorescence assay
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 307.35, ALogP 3.27, HBA 4, HBD 3, PSA 74.25, QED 0.51
Compound (SMILES): CCCC1=N[C@@H](CCCCN2C[C@H](Cc3ccccc3)N(CCC3CC4CCC3C4)C2=S)CN1
InChIKey: BHSQXIQZFCCWQV-CTEMSKPWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Antagonist activity at mouse Gal4-fused DBD RORgamma LBD (Pro-261-end) expressed in TRex-CHOK1 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 480.77, ALogP 5.67, HBA 3, HBD 1, PSA 30.87, QED 0.31
Compound (SMILES): CC(C)N1CCN(c2nc(-c3ccncn3)cc(=O)n2C)[C@H](C)C1
InChIKey: OBUNOMXJTPRCSU-CYBMUJFWSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using prephosphorylated-GS1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 328.42, ALogP 1.16, HBA 7, HBD 0, PSA 67.15, QED 0.84
Compound (SMILES): Cc1cnc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)cn1
InChIKey: ASZYIPMDLNCZHS-DCFHFQCYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cell microsomes using [3H]cortisone as substrate preincubated with substrate for 10 mins followed by enzyme addition measured after 90 mins by microbeta scintillation proximity assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 445.56, ALogP 5.41, HBA 5, HBD 1, PSA 75.55, QED 0.55
Compound (SMILES): COC(=O)C[C@H]1Oc2ccc(OC)cc2[C@@H]2O[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@@H](c3ccc(Br)cc3)[C@]12[N+](=O)[O-]
InChIKey: AOYOBTGKWIAHHU-LPANQVQLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B catalytic domain expressed in Escherichia coli BL21-CodonPlus (DE3) using pNPP as substrate measured for 2 mins
Measurement: IC50 = 6670 nM (pChEMBL 5.179999828338623)
Descriptors: MW 685.53, ALogP 6.09, HBA 8, HBD 0, PSA 117.44, QED 0.13
Compound (SMILES): Cc1cccc(/C=N/c2ccc(C3=NNC(=O)CO3)cc2)c1
InChIKey: RBOKPKGEUMGLQH-VCHYOVAHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells assessed as reduction in H2O2 production using p-tyramine as substrate pretreated for 30 mins followed by substrate addition after 30 mins by Amplex red reagent based assay
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 293.33, ALogP 2.55, HBA 4, HBD 1, PSA 63.05, QED 0.88
Compound (SMILES): Nc1onc(-c2csc(S(N)(=O)=O)c2)c1S(N)(=O)=O
InChIKey: GHNLDUJMNKEUDC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 assessed as reduction in enzyme-catalyzed hydration activity using CO2 as substrate preincubated for 15 mins followed substrate addition measured after 10 to 100 sec by phenol red dye based stopped flow assay
Measurement: Ki = 66.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 324.37, ALogP -0.72, HBA 8, HBD 3, PSA 172.37, QED 0.67
Compound (SMILES): O=C(C[C@]1(O)CC[C@@H](Cc2ccc(C(F)(F)F)cc2)CC1)Nc1ccc2[nH]c(=O)oc2c1
InChIKey: RQMAAMSDSNNTIT-FVUUGDKNSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]-ifenprodil from NR2B in Wistar rat brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 448.44, ALogP 4.63, HBA 4, HBD 3, PSA 95.33, QED 0.53
Compound (SMILES): O=C(Cn1c(-c2cccs2)cc2ccccc21)NCc1cccnc1
InChIKey: PUKHKWFFVDCMQS-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of PK-tagged human Trkalpha expressed in human U2OS cells assessed as reduction in beta NGF-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by beta NGF stimulation measured after 3 hrs by PathHunter assay
Measurement: IC50 = 9085 nM (pChEMBL 5.039999961853027)
Descriptors: MW 347.44, ALogP 4.08, HBA 4, HBD 1, PSA 46.92, QED 0.59
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)[nH]c3c(-c4c(COCCN(C)C)nn(C)c4C)cccc23)cc(C)c1Cl
InChIKey: RJTYTRDTYIOSFA-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3 binding to recombinant MBP-fused MCL1 (172 to 318 residues) (unknown origin) in presence of 1% FBS by TR-FRET assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 553.1, ALogP 5.94, HBA 6, HBD 2, PSA 92.61, QED 0.21
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(Cl)c(-n2nc(Cl)c3cc(-c4cc(F)ccc4F)ccc32)cc1F
InChIKey: SVGDFGQATSBIBI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells assessed as inhibition of peak current after 50 secs by automated patch clamp assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 514.31, ALogP 5.11, HBA 5, HBD 1, PSA 81.06, QED 0.41
Compound (SMILES): COc1ccc(-c2c(C)cccc2NCCCn2cnc(C)c2)cc1OC
InChIKey: HYRBMCFTCWTMTM-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human N-terminal His6-tagged QC expressed in Escherichia coli BL21(DE3) using H-gln-gln-H as substrate in presence of NADH/H+ after 15 mins by glutamic acid dehydrogenase coupled spectrophotometric method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 365.48, ALogP 4.69, HBA 5, HBD 1, PSA 48.31, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(C)C)C(=O)N[C@@H](CCCCNC(=O)C[C@H](Sc1ccc2ccccc2c1)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: FFNLOFCIWKDQQZ-JWILAOJCSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1650
Compound (SMILES): Cc1c(COC(=O)NC(=N)N)cccc1-c1cnc(N2CCOCC2)nc1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: BGACXIUSRWSPGS-LREBCSMRSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP-1 expressed in CHO cells preincubated for 20 mins followed by [14C]-benzylamine addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 370.41, ALogP 1.41, HBA 7, HBD 3, PSA 126.45, QED 0.55
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: APJBLCRPWYDFJU-OWKUVMJRSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1029.3
Compound (SMILES): CN(C(=O)NCC(=O)N1CCCC1)c1ccc2cnccc2c1
InChIKey: AZXADGSODDMRGK-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using C-terminally biotinylated histone H4 as substrate in presence of [3H]S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 312.37, ALogP 2, HBA 3, HBD 1, PSA 65.54, QED 0.94
Compound (SMILES): COc1ccc(/C=C/CN(C)Cc2coc3ccccc23)cc1.Cl
InChIKey: QSLBQMPRVHQEOA-IPZCTEOASA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 307.39, ALogP 4.59, HBA 3, HBD 0, PSA 25.61, QED 0.67
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NC(C)(C)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)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: YWASUMWEPOIGBZ-VYEDCTOBSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human Y2 receptor expressed in CHO cell membranes after 120 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1782.13
Compound (SMILES): CNCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cc(C4(C(F)(F)F)CC4)[nH]n3)c2)ncn1
InChIKey: IJWFZQXJUVDLEX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) expressed in mouse Ba/F3 cells
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 471.44, ALogP 4.34, HBA 7, HBD 3, PSA 109.75, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4cnn(C5CCN(C)CC5)c4)nc32)c1
InChIKey: KHOYQSYTAMJNTQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal 6His/TEV protease cleavage site-tagged wild type human EGFR using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 166.2 nM (pChEMBL 6.78000020980835)
Descriptors: MW 484.56, ALogP 3.42, HBA 9, HBD 2, PSA 109.97, QED 0.4
Compound (SMILES): O=C1CSC(c2ccccc2O)N1c1ccc(-c2ccc(N3C(=O)CSC3c3ccccc3O)cc2)cc1
InChIKey: VCXXABNHNGQEDE-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-dopa as substrate by spectrophotometric analysis
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 540.67, ALogP 6.32, HBA 6, HBD 2, PSA 81.08, QED 0.31
Compound (SMILES): CCN1CCN(Cc2cn(S(=O)(=O)c3ccccc3)c3ccc(OC)cc23)CC1
InChIKey: NRWCJQOVNWGEOQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 413.54, ALogP 3.02, HBA 6, HBD 0, PSA 54.78, QED 0.62
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1-c1ncccc1F)c1cccc(-c2ncccc2C(F)(F)F)c1
InChIKey: HNAWVZOYAZNTDV-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of slow inactivated human NaV1.7 expressed in HEK293 cells at -20 mV holding potential after 5 mins by IonWorks electrophysiology method
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 505.39, ALogP 7.24, HBA 3, HBD 1, PSA 54.88, QED 0.3
Compound (SMILES): Cc1cc(Cl)cc2[nH]c(=O)oc12.NC(CO)(CO)CO
InChIKey: CJYGSSRVRWSUQP-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of recombinant full-length human N-terminal GST tagged KMO expressed in baculovirus infected Sf9 insect cell membranes using L-kynurenine as substrate measured after 2 hrs in presence of NADPH by RapidFire mass spectrometric method
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 183.59, ALogP 2.08, HBA 2, HBD 1, PSA 46, QED 0.68
Compound (SMILES): COc1ccc(CNC2CCc3c(sc4ncn(Cc5cccc6cccnc56)c(=O)c34)C2)cn1
InChIKey: KPDJMNNIRFOZKD-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 483.6, ALogP 4.11, HBA 8, HBD 1, PSA 81.93, QED 0.39
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccccn1)n2CCN1CCOCC1
InChIKey: MXTHEFKKFAIKMZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 431.54, ALogP 3.82, HBA 7, HBD 0, PSA 69.21, QED 0.44
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(Cc2ccc(C(=O)O)o2)C3=O)cc(C)c1Cl
InChIKey: NAIKFCWOPDUKKS-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL after 1.5 hrs by fluorescence polarization assay
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 663.6, ALogP 7.93, HBA 7, HBD 1, PSA 102.73, QED 0.16
Compound (SMILES): CN1C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCc2ccccc2)NC(=O)CN(CCCc2ccccc2)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H]1Cc1cscn1
InChIKey: OUJISXAHLSHELI-OTATWJLXSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in CHOK1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 911.14, ALogP 4.34, HBA 9, HBD 3, PSA 174.01, QED 0.15
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc1
InChIKey: FFFYCBBUKQKPQN-IWIPYMOSSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-nitrophenyl butyrate as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by spectrophotometric analysis
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 512.55, ALogP 5.69, HBA 8, HBD 0, PSA 107.57, QED 0.18
Compound (SMILES): O=C(OCc1ccccc1)N1CCC(Nc2nc(-c3ccc(CP(=O)(O)O)cc3)cs2)C1
InChIKey: TXTSKBJZMLLGRL-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate measured every 5 mins for 30 mins by fluorescence assay
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 473.49, ALogP 4.31, HBA 6, HBD 3, PSA 111.99, QED 0.44
Compound (SMILES): CCCn1c(Oc2ccc(C(N)=O)cc2)nc2nc(C3CCCC3)[nH]c2c1=O
InChIKey: LJMUIENAFMGNLX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 381.44, ALogP 3.08, HBA 6, HBD 2, PSA 115.89, QED 0.68
Compound (SMILES): Clc1ccccc1OC[C@H]1CCCN1c1ncnc2[nH]ncc12
InChIKey: XGWXXQQPTBKKKW-LLVKDONJSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant human N-terminal His tagged MetAP-2 using tripeptide Met-Ala-Ser as substrate preincubated for 15 mins followed by substrate addition measured after 45 mins by L-amino acid oxidase enzyme coupled assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 329.79, ALogP 3.05, HBA 5, HBD 1, PSA 66.93, QED 0.8
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccccc1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: BLHZHZPWSGDTMV-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxantrone induced antiproliferative activity by measuring mitoxantrone IC50 at 10 uM preincubated for 2 hrs followed by mitoxantrone addition measured after 72 hrs by MTT assay (Rvb = 6.161 +/- 0.172 microM)
Measurement: IC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 444.37, ALogP 5.51, HBA 4, HBD 3, PSA 113.37, QED 0.36
Compound (SMILES): Cc1ccc2nc(-c3ccco3)c(NCc3ccccc3)n2c1
InChIKey: VXSVUEQPIRIKFB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 303.37, ALogP 4.51, HBA 4, HBD 1, PSA 42.47, QED 0.6
Compound (SMILES): COc1ccc(-c2ccc(Oc3cccc(C(C)(C)C)c3)c(NC(=O)Nc3ccc(C)cc3)c2)cc1C(=O)O
InChIKey: HVUWDEGQYVEWDO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production preincubated with cells followed by IFN-gamma addition measured after 20 hrs
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 524.62, ALogP 8.1, HBA 4, HBD 3, PSA 96.89, QED 0.23
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)C4CCCCC4)cc3)nc(N3CCN(C)CC3)n2)n[nH]1
InChIKey: JSKOFTDOVDUJQY-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 0.5 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 507.67, ALogP 4.07, HBA 9, HBD 3, PSA 114.96, QED 0.44
Compound (SMILES): Cc1csc2nc(C(=O)NCc3cccc(OCCSc4nc[nH]n4)c3)[nH]c(=O)c12
InChIKey: ZUCMOTKPGCFZAT-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of APMA-activated recombinant human MMP-13 using Cy3-PLGLK(Cy5Q)AR-NH2 peptide as substrate measured after 40 mins by spectrofluorimetric method
Measurement: IC50 = 0.074 nM (pChEMBL 10.130000114440918)
Descriptors: MW 442.53, ALogP 2.51, HBA 8, HBD 3, PSA 125.65, QED 0.28
Compound (SMILES): COc1cc2c(cc1O)C[N+](C)(C)CC2.[I-]
InChIKey: XTWKDSQNKGNFKA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 208.28, ALogP 1.53, HBA 2, HBD 1, PSA 29.46, QED 0.71
Compound (SMILES): CCCCOc1cccc(OC2CN(c3nc4ccc(C(C)NC(C)=O)cc4o3)C2)c1
InChIKey: YRZHAKYSYKYBAU-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human ACC1 expressed in SF-9 cells preincubated for 60 mins followed by addition of substrate solution containing acetyl-CoA after 30 mins by measuring malonyl 13C3-CoA by RapidFire mass spectrometry
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 423.51, ALogP 4.47, HBA 6, HBD 1, PSA 76.83, QED 0.51
Compound (SMILES): Cc1ccc(-n2c(=O)ccc3ccc4ccc(-c5cnn(C)c5)cc4c32)cc1NC(=O)/C=C/CN(C)C
InChIKey: JNHXDBIEQOIKLK-AATRIKPKSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of GST-tagged human DDR1 catalytic domain (440 to 876 residues) expressed in baculovirus expression system by LanthaScreen assay
Measurement: IC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 491.6, ALogP 4.91, HBA 6, HBD 1, PSA 72.16, QED 0.27
Compound (SMILES): O=c1c2c3c(sc2ncn1Cc1cccc2ccccc12)CC(NCc1ccccn1)CC3
InChIKey: SOWNVXKHEAQJDS-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 7680 nM (pChEMBL 5.119999885559082)
Descriptors: MW 452.58, ALogP 4.7, HBA 6, HBD 1, PSA 59.81, QED 0.42
Compound (SMILES): CCNC(=O)Nc1cc2c(-c3ccncc3)ccc(CNC(=O)OC)c2cn1
InChIKey: VDHPALLDAXGKLM-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus N-terminal His6-tagged DNA gyrase subunit GyrA/GyrB supercoiling activity expressed in Escherichia coli BL21 (DE3) using relaxed pBR322 DNA as substrate after 1 hr by agarose gel electrophoresis
Measurement: IC50 < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 379.42, ALogP 3.29, HBA 5, HBD 3, PSA 105.24, QED 0.63
Compound (SMILES): C[C@H](NC(=O)[C@H](N)CCCNC(=N)N)C(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: WOVYKVDSWWPJMK-AJVZFGDWSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of PE-conjugated 12G5 antibody binding
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 900.1, ALogP -2.27, HBA 12, HBD 14, PSA 361.72, QED 0.03
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cc2ccccc2n1CCCCCF
InChIKey: ZEPZYUCHJFUAFM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as induction of Ca2+ flux after 10 mins by Fluor-4 AM dye based assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 382.52, ALogP 5.48, HBA 2, HBD 1, PSA 34.03, QED 0.63
Compound (SMILES): CC(=O)N1CCN(c2cccc(-c3cc(C(F)(F)F)c4c(N)ncnn34)c2)C(=O)C1(C)C
InChIKey: SADJLFLGZBYVDQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate after 3 hrs by ADP-Glo assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 446.43, ALogP 2.97, HBA 6, HBD 1, PSA 96.83, QED 0.65
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3cccnc3)cc12
InChIKey: YFNXOOXGDJLYNX-VWLOTQADSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 421.5, ALogP 5.14, HBA 5, HBD 3, PSA 86.72, QED 0.35
Compound (SMILES): N#Cc1cnn2c1nc(O)c1ccccc12
InChIKey: XPVNWXTVBDLWTI-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of wild type human PI5P4Kalpha expressed Escherichia coli BL21 (DE3) incubated for 130 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 210.2, ALogP 1.46, HBA 5, HBD 1, PSA 74.21, QED 0.61
Compound (SMILES): CN(C)Cc1ccc(-c2cc(C#N)c(NCc3sccc3Cl)n3cnnc23)cc1
InChIKey: UUYKTQMOXKPELI-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of recombinant N-terminal GST-tagged EED (76 to 441 residues) (unknown origin) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL assessed as reduction in SAH production using H3[21-44,K27Me0) peptide as substrate measured after 20 mins by LC/MS/MS method
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 422.95, ALogP 4.66, HBA 7, HBD 1, PSA 69.25, QED 0.49
Compound (SMILES): COc1cc(CN2CCc3cc(OS(N)(=O)=O)ccc3C2)cc(OC)c1OC
InChIKey: FADBCEQHRUPPSL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of carbonic anhydrase 9 (unknown origin) expressed in Escherichia coli BL21 by stopped-flow CO2 hydration assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 408.48, ALogP 1.85, HBA 7, HBD 1, PSA 100.32, QED 0.75
Compound (SMILES): C[C@H]1[C@H](c2ccc(F)cc2)OC(=O)N1c1cc(C#N)cc(C#N)c1
InChIKey: NJAIJURIMBUHLD-APPDUMDISA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O60427
Assay: Inhibition of D5D in human HepG2 cells assessed as [14C]AA formation from [14C]DGLA preincubated for 30 mins followed by [14C]eicosatrienoic acid addition measured after 3 hrs by TLC analysis
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 321.31, ALogP 3.66, HBA 4, HBD 0, PSA 77.12, QED 0.85
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC[C@@H](O)c3cccc(C)c32)cc1
InChIKey: GIPUQWJSEMKBFV-HSZRJFAPSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H] (Arg8)-vasopressin from human vasopressin V2 receptor expressed in CHOK1 cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 414.51, ALogP 5.03, HBA 3, HBD 2, PSA 69.64, QED 0.63
Compound (SMILES): COc1cc2nc(N(C)CC(C)C)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: DTBKCXDRYUDIPI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a catalytic domain (913 to 1193 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated H3 (1 to 25 residues) as substrate preincubated for 20 mins in presence of [3H]SAM measured after 2 hrs by scintillation proximity assay
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 387.53, ALogP 3.25, HBA 7, HBD 1, PSA 62.75, QED 0.78
Compound (SMILES): O=C1C(O)=C(C(c2ccc(Cl)cc2)c2c(O)c3ccccc3oc2=O)C(=O)c2ccccc21
InChIKey: NCYDLSAMQSZVNL-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase-2 alpha expressed in baculovirus infected insect cells assessed as reduction in enzyme-meditaed supercoiled pRYG DNA substrate relaxation in presence of buffer containing DTT after 30 mins by agarose gel electrophoresis method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 458.85, ALogP 5.18, HBA 6, HBD 2, PSA 104.81, QED 0.41
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(C(=O)Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)c(NC)n2)ccc1C
InChIKey: HVKDIWALMFJIHU-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of full-length recombinant human His-tagged BMX expressed in baculovirus expression system using Poly(4:1 Glu, Tyr) as substrate after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 603.61, ALogP 6.53, HBA 7, HBD 5, PSA 137.14, QED 0.14
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: RGOPCYSWTLYEKK-FTNAAAGFSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measured every min for 30 mins
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1928.4
Compound (SMILES): CC(=O)Nc1ccccc1CNc1nc(NC(C)C)nc2cc(-c3ccccc3)sc12
InChIKey: YWUJSGCVYWICGR-UHFFFAOYSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Agonist activity at human NPR-A expressed in CHO cells assessed as increase in intracellular cGMP accumulation after 30 mins in presence of 1-methyl-3-isobutylxanthine by radioimmunoassay
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 431.57, ALogP 5.75, HBA 6, HBD 3, PSA 78.94, QED 0.35
Compound (SMILES): Cc1cc(-c2sc(Cc3ccc(Cl)cc3)nc2C)ccc1C(N)=O
InChIKey: IEGZTRXDZWLXMW-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in CHO cells assessed as increase in cAMP level after 30 mins by AlphaScreen assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 356.88, ALogP 4.77, HBA 3, HBD 1, PSA 55.98, QED 0.73
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H]1CSSC(C)(C)[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: XABHNNVRGSSEBK-QFNGMZDJSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of anti-CXCR4 PE antibody clone 12G5 binding to CXCR4 in human CCRF-CEM cells preincubated for 30 mins followed by anti-CXCR4 PE antibody clone 12G5 addition measured after 30 mins by flow cytometric method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 1015.19
Compound (SMILES): CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIKey: IBAWSEGSLHAMDB-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of biotin-labeled DCN1 (unknown origin) assessed as reduction in protein interaction with Ac-UBE2M12-AlexaFluor488 after 1 hr by TR-FRET assay
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 447.55, ALogP 6.39, HBA 2, HBD 1, PSA 35.58, QED 0.53
Compound (SMILES): CNS(=O)(=O)c1ccc(OC(F)(F)F)c(Nc2cc(Nc3ccc(Cl)cn3)ncn2)c1
InChIKey: VFSADVIWSYNYKH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of human Myc-tagged TNNI3K autophosphorylation expressed in HEKMSR2 cells after 30 mins by DELFIA
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 474.85, ALogP 3.82, HBA 8, HBD 3, PSA 118.13, QED 0.47
Compound (SMILES): COc1ccc(-c2ccc(Cn3cc(C(=O)N[C@@H](Cc4ccccc4)C(=O)NS(=O)(=O)c4ccccc4)c4ccccc43)cc2)cc1
InChIKey: FZPKHPKXYXMOKY-DHUJRADRSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of N-terminal FAM-labeled Bid-BH3 peptide binding to Bcl2 (unknown origin) preincubated for 30 mins followed by N-terminal FAM-labeled Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 643.77, ALogP 6.21, HBA 6, HBD 2, PSA 106.5, QED 0.17
Compound (SMILES): CCNC(=O)c1c(C)cc(-c2cc3nnn(C4CCN(c5ncc(CC)cn5)CC4)c3cn2)cc1C
InChIKey: GWKNDTBQSRCJKX-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in Flp-In-T-Rex-HEK293 cells assessed as stimulation of cAMP level measured after 30 mins by HTRF assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 484.61, ALogP 4.05, HBA 8, HBD 1, PSA 101.72, QED 0.44
Compound (SMILES): FC(F)(F)c1c(-c2ccc(NC3CCOCC3)c(Cl)c2)ccn2c(CC3CC3)nnc12
InChIKey: XQCCADHVKCTQDD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity to human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes by scintillation proximity assay
Measurement: Kd = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 450.89, ALogP 5.61, HBA 5, HBD 1, PSA 51.45, QED 0.55
Compound (SMILES): C[C@@H]1CN(c2ccc3c(n2)NC(=O)CO3)[C@H](c2cccc(F)c2)CO1
InChIKey: WDCXFCOVWKKBNE-RISCZKNCSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human GAL4-DBD fused MR ligand binding domain transfected in human Huh7 cells co-expressing GAL4-RE-Luc assessed as reduction in aldosterone-induced luciferase activity after 16 hrs in presence of serum by luciferase reporter gene assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 343.36, ALogP 2.52, HBA 5, HBD 1, PSA 63.69, QED 0.91
Compound (SMILES): c1ccc(CSc2cccc(NCc3nc(-c4ccncc4)n[nH]3)c2)cc1
InChIKey: HCTOJBBRKLPPTD-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 373.49, ALogP 4.77, HBA 5, HBD 2, PSA 66.49, QED 0.46
Compound (SMILES): C#CCN(CCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1OC
InChIKey: NKQRLCDALRZSDY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 362.43, ALogP 2.82, HBA 4, HBD 0, PSA 49.85, QED 0.54