lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N/N=C/c2ccc(N3CCOCC3)cc2)cc1
InChIKey: ZGUAQQLDBYOXLG-DEDYPNTBSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 388.45, ALogP 0.93, HBA 6, HBD 2, PSA 114.09, QED 0.58
Compound (SMILES): Cl.Cl.Clc1ccccc1CCN1CCN(CCc2ccccc2Cl)CC1
InChIKey: SWHYEZBPXJPBPZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT in rat striatal synaptosomes assessed as reduction in [3H]5-HT uptake preincubated for 5 mins followed by [3H]5-HT addition measured after 10 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 363.33, ALogP 4.4, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1OC1CCOCC1
InChIKey: SDBKXISCDRGYFI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: RORgammat ThermoFluor Assay: For the RORγt construct used in the ThermoFluor® assay, numbering for the nucleotide sequences was based on the reference sequence for human RORγt, transcript variant 2, NCBI Accession: NM_001001523.1 (SEQ ID NO:1). Nucleotides 850-1635 (SEQ ID NO:2) coding for the wild type human RORγt ligand binding domain (RORγt LBD) were cloned into the pHIS1 vector, a modified pET E. coli expression vector (Accelagen, San Diego), containing an in-frame N-terminal His-tag and a TurboTEV protease cleavage site (ENLYFQG, SEQ ID NO:3) upstream of the cloned insert sequence. The amino acid sequence for the RORγt construct used in the Thermofluor® assay is shown as SEQ ID NO:4.ThermoFluor® experiments were carried out using instruments owned by Janssen Research and Discovery, L.L.C. through its acquisition of 3-Dimensional Pharmaceuticals, Inc. 1,8-ANS (Invitrogen) was used as a fluorescent dye. Protein and compound solutions are dispensed into black 384-well polypropylene PCR microplates (Abgene) and overlayed with silicone oil (1 μL, Fluka, type DC 200) to prevent evaporation.Bar-coded assay plates are robotically loaded onto a thermostatically controlled PCR-type thermal block and then heated at a typical ramp-rate of 1° C./min for all experiments. Fluorescence was measured by continuous illumination with UV light (Hamamatsu LC6) supplied via fiber optic and filtered through a band-pass filter (380-400 nm; >6 OD cutoff). Fluorescence emission of the entire 384-well plate was detected by measuring light intensity using a CCD camera (Sensys, Roper Scientific) filtered to detect 500±25 nm, resulting in simultaneous and independent readings of all 384 wells. Images were collected at each temperature, and the sum of the pixel intensity in a given area of the assay plate was recorded versus temperature. Reference wells contained RORγt without compounds, and the assay conditions were as follows:0.065 mg/mL RORγt60 M 1,8-ANS100 mM Hepes, pH 7.010 mM NaCl2.5 mM GSH0.002% Tween-20Project compounds were arranged in a pre-dosed mother plate (Greiner Bio-one) wherein compounds are serially diluted in 100% DMSO by 1:2 from a high concentration of 10 mM over 12 columns within a series (column 12 is a reference well containing DMSO, no compound). The compounds were robotically dispensed directly into assay plates (1x=46 nL) using a Hummingbird capillary liquid handling instrument (Digilab). Following compound dispense, protein and dye in buffer was added to achieve the final assay volume of 3 μL, followed by 1 μL of silicone oil.
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 509.99, ALogP 3.88, HBA 9, HBD 1, PSA 104.41, QED 0.42
Compound (SMILES): COc1ccc2c(c1)c(-c1[nH]c(N)nc1C)cn2S(=O)(=O)c1cccc2ccccc12.Cl
InChIKey: SJGAYHFYNRZIAG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells measured after 1 hr by liquid scintillation counter method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 432.51, ALogP 4.32, HBA 6, HBD 2, PSA 103, QED 0.44
Compound (SMILES): CCn1cncc1-c1c[nH]c2cccc(F)c12
InChIKey: KUSKQKUCGGDAAE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human recombinant 5-HT7B receptor expressed in HEK293 cells measured after 1 hr by microbeta scintillation counting method
Measurement: Ki = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 229.26, ALogP 3.19, HBA 2, HBD 1, PSA 33.61, QED 0.72
Compound (SMILES): COc1ccc(-c2nc(NCCCOc3ccc(/C=C/C(=O)NO)cc3OC)cc3c2[nH]c2ccccc23)cc1
InChIKey: CCPFKWUNWBGWFI-OQLLNIDSSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys (Ac)-AMC as substrate incubated for 60 mins by fluorimetric assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 538.6, ALogP 5.8, HBA 7, HBD 4, PSA 117.73, QED 0.07
Compound (SMILES): O=C1c2cccc3cccc(c23)N1CCCCCCN1CCN(c2ccccn2)CC1
InChIKey: CIQZMHMOCHBPHK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5HT6 receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 1461 nM (pChEMBL 5.829999923706055)
Descriptors: MW 414.55, ALogP 4.58, HBA 4, HBD 0, PSA 39.68, QED 0.51
Compound (SMILES): Cl.Cl.Cl.O=C(NCc1ncccn1)c1csc(CCNCCc2nc3ccccc3[nH]2)n1
InChIKey: BMNAENMSXQWFKH-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 407.5, ALogP 2.11, HBA 7, HBD 3, PSA 108.48, QED 0.37
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccn2)cc1)CC1CC1c1cc(F)ccc1OC.Cl
InChIKey: SSQQZDDUGAUYAE-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D4 receptor stably expressed in HEK cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1142 nM (pChEMBL 5.940000057220459)
Descriptors: MW 489.64, ALogP 5.92, HBA 4, HBD 1, PSA 54.46, QED 0.3
Compound (SMILES): CO[C@H](C)CN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2)CC1
InChIKey: MUXFIGHAJRPNFA-CQSZACIVSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of full-length C-terminal his-tagged human CHIT1 expressed in CHOK1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N',N\"-triacetylchitotrioside as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 392.94, ALogP 2.59, HBA 6, HBD 2, PSA 83.3, QED 0.72
Compound (SMILES): COc1ccc(N(Cc2cccc(OC)c2)NC(=O)NCCCN2CCN(c3ccccc3OC)CC2)cc1
InChIKey: DAMZXOKWXKGWAF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H] Spiperone from human D4.4 receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 533.67, ALogP 4.15, HBA 7, HBD 2, PSA 78.54, QED 0.27
Compound (SMILES): O=S(=O)(c1ccc2ncccc2c1)n1cc(C2=CCNCC2)c2ccccc21
InChIKey: FMHRYVOSEYAEHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells by microbeta liquid scintillation counting
Measurement: Ki = 1872 nM (pChEMBL 5.730000019073486)
Descriptors: MW 389.48, ALogP 3.8, HBA 5, HBD 1, PSA 63.99, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NN(Cc2ccccc2)c2ccccc2)CC1
InChIKey: QAESTHCUZJPQGF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H] Spiperone from human D4.4 receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 473.62, ALogP 4.13, HBA 5, HBD 2, PSA 60.08, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NN(Cc2ccccc2F)c2ccc(F)cc2)CC1
InChIKey: HZGOWCHMTFRONC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H] Spiperone from human D4.4 receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 509.6, ALogP 4.41, HBA 5, HBD 2, PSA 60.08, QED 0.31
Compound (SMILES): O=C(NCc1ncccc1F)c1coc(CCNCCc2nc3cc(F)ccc3[nH]2)n1
InChIKey: KFQDYWAXSKCOJK-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 426.43, ALogP 2.53, HBA 6, HBD 3, PSA 108.73, QED 0.36
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(SC2CCCCC2)cc1Cl
InChIKey: IHQUXGSVVLEKAV-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 439, ALogP 4.34, HBA 4, HBD 2, PSA 89.26, QED 0.7
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: LAXDNJDDCPGPAZ-LKKGPLLNSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Antagonist activity at NPFF1 receptor (unknown origin) expressed in HEK293A cells assessed as reversal of NPPF induced inhibition of forskolin-stimulated cAMP accumulation measured after 30 mins
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 1165.45
Compound (SMILES): CCc1cccc(NC(=O)CN2CCN(c3ccccn3)CC2)c1
InChIKey: FJYJGNZBZKNLBF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H](R)-(+)-7-OH-DPAT from human D2L receptor expressed in HEK293 cell membranes measured after 90 mins by scintillation counting method
Measurement: Ki = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 324.43, ALogP 2.4, HBA 4, HBD 1, PSA 48.47, QED 0.92
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc(Cl)c(Cl)c2=O)cc1
InChIKey: BJITVBXEZBGKCJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic CA 1 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 482.1 nM (pChEMBL 6.320000171661377)
Descriptors: MW 320.16, ALogP 1.19, HBA 5, HBD 1, PSA 95.05, QED 0.9
Compound (SMILES): CC(C)NC[C@H](O)COc1ccccc1Cn1cc(CNCc2cn(Cc3ccccc3OC[C@@H](O)CNC(C)C)nn2)nn1
InChIKey: PHFZQGRUKYLCQX-KYJUHHDHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]DHA from beta1 adrenergic receptor (unknown origin) stably expressed in HEK293 cell membranes measured after 90 mins by scintillation counting analysis
Measurement: Ki = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 621.79, ALogP 1.73, HBA 13, HBD 5, PSA 156.43, QED 0.1
Compound (SMILES): S=C1Sc2cccc(I)c2C2=NCCCN12
InChIKey: STEYNPOIAMHHEV-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human N-terminal His6/SUMO-tagged/C-terminal SII-tagged HDAC4 expressed in Escherichia coli BL21 DE3 using Boc-Lys(TFA)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 360.24, ALogP 3.13, HBA 3, HBD 0, PSA 15.6, QED 0.52
Compound (SMILES): Cc1nn(-c2ncnc3c2CNC3)c(C)c1-c1ccc(F)cc1
InChIKey: VVJISDCXPCMGDZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) using pro-luciferin substrates in presence of NADPH by firefly luciferase reporter gene based P450-Glo assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 309.35, ALogP 2.69, HBA 5, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): COc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(N(Cc3cc(F)cc(F)c3)Cc3cc(F)cc(F)c3)cc2)cc1
InChIKey: WCGAXZMSFZPYAZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of 3[H]-CP55940 from human recombinant CB2 receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 595.59, ALogP 9.1, HBA 4, HBD 0, PSA 42.68, QED 0.12
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)cc1
InChIKey: LIUBLVAZYHNOIY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 catalytic domain assessed as reduction in CO2 hydration after 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 394.88, ALogP 2.11, HBA 4, HBD 2, PSA 100.7, QED 0.83
Compound (SMILES): OCCNCc1cc(Br)ccc1OCc1ccc(F)c(C(F)(F)F)c1
InChIKey: ITHSFXDGKQYOED-UHFFFAOYSA-N
Target: Phospholipid-transporting ATPase ABCA1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95477
Assay: Activation of ABCA1 (unknown origin)
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 422.22, ALogP 4.27, HBA 3, HBD 2, PSA 41.49, QED 0.52
Compound (SMILES): O=C(NCC[C@@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)NO)c1cccc(C(=O)NCC[C@@H](NS(=O)(=O)c2ccc(-c3ccccc3)cc2)C(=O)NO)c1
InChIKey: NIQJXWLMDJIMHL-LQFQNGICSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human pro-MMP1 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate addition and measured every 10 secs for 15 mins in presence of APMA by fluorometric assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 828.93, ALogP 2.97, HBA 10, HBD 8, PSA 249.2, QED 0.05
Compound (SMILES): C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(S(=N)(=O)C3CC3)cc2)ncc1C(F)(F)F
InChIKey: UELYDGOOJPRWGF-MFOHZAOFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase-2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.45, ALogP 3.96, HBA 7, HBD 3, PSA 108.19, QED 0.61
Compound (SMILES): Cc1ccccc1NC(=O)N1CCC[C@H]1C(=O)O
InChIKey: UEDXMRKTOKTYSH-NSHDSACASA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to alphaVbeta3 integrin receptor (unknown origin) incubated fro 30 mins by competitive solid-phase binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 248.28, ALogP 2.08, HBA 2, HBD 2, PSA 69.64, QED 0.84
Compound (SMILES): Nc1n[nH]c(N2CCC(N3C[C@@H](O)C[C@@H]3Cc3ccc(Cl)cc3)CC2)n1
InChIKey: QOFUCKFXNXPKSV-HOTGVXAUSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Mus musculus
UniProt: Q91XA9
Assay: Inhibition of full-length C-terminal his-tagged mouse acidic mammalian chitinase expressed in CHO-K1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N'-diacetylchitobioside hydrate as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 376.89, ALogP 1.69, HBA 6, HBD 3, PSA 94.3, QED 0.75
Compound (SMILES): COc1cc2[nH]c(=O)c([C@H](C)Nc3ncc(C#N)c(OC)n3)cc2cc1Cl
InChIKey: DIDCUOGCZYTDKE-VIFPVBQESA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human Myc-DDK-tagged IDH1 R132C mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketoglutarate substrate and NADPH addition after 45 mins by diaphorase and resazurin dye based assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 385.81, ALogP 3.03, HBA 7, HBD 2, PSA 112.92, QED 0.69
Compound (SMILES): C[C@@H](C(=O)O)[C@@H]1CSC(N)=N1
InChIKey: HQCCRLRYTXVTRA-DMTCNVIQSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibition of human GAT1 expressed in Flp-In CHO cells assessed as reduction in [3H]GABA uptake incubated for 3 mins by liquid scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 174.22, ALogP 0.14, HBA 4, HBD 2, PSA 75.68, QED 0.62
Compound (SMILES): Cl.Cl.Cl.O=C(NCc1ccccn1)c1coc(CCNCCc2nc3ccccc3[nH]2)n1
InChIKey: NECBNTVDPVWONS-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 390.45, ALogP 2.25, HBA 6, HBD 3, PSA 108.73, QED 0.38
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)c(F)c2)nc2ccsc12
InChIKey: WJBQILBCHRFMQR-ONEGZZNKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin substrate in presence of NADPH incubated for 10 mins
Measurement: IC50 = 5850 nM (pChEMBL 5.230000019073486)
Descriptors: MW 441.49, ALogP 6.39, HBA 7, HBD 1, PSA 94.62, QED 0.36
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc(F)cc4F)cc3)c(C(N)=O)c2N)C1
InChIKey: MDHXIRVUKGSUFJ-MRXNPFEDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR cytoplasmic domain expressed in baculovirus expression system using FITC-C6-KKAEEEEYFELVAKK-NH2 as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 467.48, ALogP 3.65, HBA 6, HBD 2, PSA 116.47, QED 0.54
Compound (SMILES): OCCC1CCC(c2ccc(O)cc2)CC1
InChIKey: AKZHGJGZDRWJJU-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at estrogen receptor beta (unknown origin) assessed as inhibition of estradiol-induced response after 22 hrs by cell-based luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 220.31, ALogP 3.05, HBA 2, HBD 2, PSA 40.46, QED 0.82
Compound (SMILES): Nc1ncnc2c1c(Br)cn2[C@@H]1O[C@@H]2COP(=O)([O-])O[C@H]2[C@H]1O.[Na+]
InChIKey: YPFPUPBCJADEDM-YCSZXMBFSA-M
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Inhibition of 8Fluo-cAMP binding to recombinant human His-tagged EPAC1 (157 to 881 residues) expressed in Escherichia coli measured after 5 mins by fluorescence polarization assay
Measurement: EC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 407.12, ALogP 0.55, HBA 9, HBD 3, PSA 141.95, QED 0.58
Compound (SMILES): O=C(NO)c1ccc(Cn2c(=O)n(CCc3cccc(F)c3)c(=O)c3ccccc32)cc1
InChIKey: YPSQQRVXHGHJKA-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human full-length recombinant HDAC11 expressed in baculovirus infected Sf9 insect cells using fluorogenic peptide RHKKAc as substrate after 2 hrs
Measurement: IC50 = 10660 nM (pChEMBL 4.96999979019165)
Descriptors: MW 433.44, ALogP 2.71, HBA 6, HBD 2, PSA 93.33, QED 0.36
Compound (SMILES): C=CC(=O)N1CCCC(n2nc(-c3cc(C=O)n(C)n3)c3c(N)ncnc32)C1
InChIKey: RWXMDUDUQFCLOW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 catalytic domain (866 to 1154 residues) expressed in baculovirus expression system using TK-biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 380.41, ALogP 0.97, HBA 9, HBD 1, PSA 124.82, QED 0.53
Compound (SMILES): CC(=O)N[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(C(F)(F)F)cc23)C1=O
InChIKey: GVOISEJVFFIGQE-YCZSINBZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of CCR2 in human THP1 cells assessed as reduction in MCP1-induced chemotaxis measured after 10 mins by calcein-AM dye based fluorescence assay
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 506.57, ALogP 3.43, HBA 6, HBD 2, PSA 90.46, QED 0.62
Compound (SMILES): COC(=O)N[C@H](NC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
InChIKey: PIQJYPZOKVMGBL-CUPIEXAXSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a replicon NS5A S2204I mutant infected in human Huh7 cells
Measurement: EC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 753.91, ALogP 6.36, HBA 8, HBD 5, PSA 186.67, QED 0.11
Compound (SMILES): CC(Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(C(=O)N2CCNCC2)c1-c1ccccn1
InChIKey: BUFXCNVHSXFTPL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminal polyHis tagged full length recombinant PI3Kgamma (114 to 1102 residues) (unknown origin) expressed in Hi5 cells co-expressing p85 incubated for 20 mins by alpha screen assay
Measurement: IC50 = 964 nM (pChEMBL 6.019999980926514)
Descriptors: MW 497.54, ALogP 2.9, HBA 9, HBD 3, PSA 145.74, QED 0.38
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCn4cc(CN(Cc5cn(CCOCCOc6ccc(-c7oc8ccccc8c(=O)c7OCc7cccc(C(=O)OC)c7)cc6)nn5)c5ccccc5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: RVPVENSJPFLUOP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in human LCC6MDR cells assessed as reversal of paclitaxel resistance after 5 days by MTS/PMS assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1200.27
Compound (SMILES): Oc1ccc(-c2ccc(CNCCc3c[nH]c4ncc(F)cc34)o2)cc1
InChIKey: VTRMFVAGEAFJTR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by microbeta plate reader analysis
Measurement: Ki = 13750 nM (pChEMBL 4.860000133514404)
Descriptors: MW 351.38, ALogP 4, HBA 4, HBD 3, PSA 74.08, QED 0.46
Compound (SMILES): O=C1Nc2ccc(C(=O)O)cc2S(=O)(=O)N1
InChIKey: IUFVBLNYWMTPOB-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 incubated for 1 hr prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 4965 nM (pChEMBL 5.300000190734863)
Descriptors: MW 242.21, ALogP 0.21, HBA 4, HBD 3, PSA 112.57, QED 0.65
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(c2cccc(Cl)c2)C3)n(C)c1=O
InChIKey: HJXMNEXKEFWFHF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX from human A2A receptor measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 8860 nM (pChEMBL 5.050000190734863)
Descriptors: MW 345.79, ALogP 1.11, HBA 7, HBD 0, PSA 65.06, QED 0.66
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)NCP(=O)(O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(CN2CCOCC2)cc1C.O=C(O)C(F)(F)F
InChIKey: XXTBEWKQJIVIDC-NJWRWCCFSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 827.87, ALogP 4.36, HBA 11, HBD 5, PSA 226.28, QED 0.03
Compound (SMILES): Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cn(C)nc3C(N)=O)c(F)c2)[nH]n1
InChIKey: MGNZSIKQOCJNLD-HUUCEWRRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by high-throughput electrophysiology assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 452.49, ALogP 2.98, HBA 6, HBD 3, PSA 135.76, QED 0.49
Compound (SMILES): NCCC(=O)Nc1ccc(-c2cn3c(=O)n(-c4ccccc4)nc3c(N)n2)cc1
InChIKey: DAPDVSFUCKLAKR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity by Glo-sensor cAMP assay
Measurement: IC50 = 9658 nM (pChEMBL 5.010000228881836)
Descriptors: MW 389.42, ALogP 1.42, HBA 8, HBD 3, PSA 133.33, QED 0.47
Compound (SMILES): COC1CCC(C[C@H](NC(=O)c2cnc(C)s2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc2ccc(CN)cc2)CC1
InChIKey: OUKLKIJRUHICGG-VKBNMSTMSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of 20S immunoproteasome beta 2 in human Raji cell lysates after 1 hr by competitive ABPP assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 675.92, ALogP 3.42, HBA 9, HBD 4, PSA 169.58, QED 0.21
Compound (SMILES): CCCN(CCCSc1nnc(-c2ccccc2)n1C)CC1CC1c1cc(F)ccc1OC.Cl
InChIKey: AFOBSLRUWBFFIX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D4 receptor stably expressed in HEK cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 85.8 nM (pChEMBL 7.070000171661377)
Descriptors: MW 468.64, ALogP 5.63, HBA 6, HBD 0, PSA 43.18, QED 0.25
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2sc(N3CCOCC3)nc2-c2ccccc2)cc1
InChIKey: QYIMXVFZSAMMCO-VAWYXSNFSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase12 preincubated for 10 mins followed by CO2 solution addition by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 421.52, ALogP 4.31, HBA 6, HBD 1, PSA 63.69, QED 0.6
Compound (SMILES): COc1nnc2ccc(N3CCC(c4ccc(OCCN5CCN(C)C(=O)[C@@H]5C)cc4)CC3)nn12
InChIKey: RSMYFSPOTCDHHJ-SFHVURJKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human MCF7 cells assessed as down regulation of ERalpha after 18 to 24 hrs by Hoechst staining based cellomics arrayscan analysis
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 479.59, ALogP 2.06, HBA 9, HBD 0, PSA 88.33, QED 0.51
Compound (SMILES): COc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(NCc3ccc(F)cc3)cc2)cc1
InChIKey: DGMAZLYSMDRMCJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of 3[H]-CP55940 from human recombinant CB2 receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 451.5, ALogP 7.09, HBA 4, HBD 1, PSA 51.47, QED 0.27
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3cn(CCCCCCCCCCOc4ccc5ccc(=O)oc5c4)nn3)ccc12
InChIKey: NWGYXMLOFWWVMV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human CA12 assessed as inhibition constant incubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 71.5 nM (pChEMBL 7.150000095367432)
Descriptors: MW 557.65, ALogP 6.58, HBA 9, HBD 0, PSA 109.59, QED 0.1
Compound (SMILES): Cl.Cl.Cl.O=C(NCc1ncccc1F)c1csc(CCNCCc2nc3cc(F)ccc3[nH]2)n1
InChIKey: DEELMEYKQLQFIQ-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 442.5, ALogP 3, HBA 6, HBD 3, PSA 95.59, QED 0.35
Compound (SMILES): O=C(O)C[C@H]1CC[C@@H](Oc2ccc(-c3ccc(-c4nc5ccccc5[nH]4)cn3)cn2)CC1
InChIKey: OFNQWTBYWOSMLZ-UWUNEBHHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 428.49, ALogP 5.1, HBA 5, HBD 2, PSA 100.99, QED 0.44
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cc(-c2ccccc2)ccn1
InChIKey: LPSFTIULMCSKFA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor expressed in CHO cells co-expressing Galpha16 assessed as inhibition of EC80 CP55,940-induced calcium mobilization preincubated for 15 mins followed by CP55,490 addition measured at 1 sec interval for 90 secs by calcium-5 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.78, ALogP 5.05, HBA 2, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccn2)cc1)C[C@@H]1C[C@H]1c1cccc(Cl)c1Cl.Cl
InChIKey: JEMQTHDWBCYAAO-LMIIKYDLSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D4 receptor stably expressed in HEK cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 510.51, ALogP 7.08, HBA 3, HBD 1, PSA 45.23, QED 0.26
Compound (SMILES): Cc1cccc(NC(=O)CN2CCN(c3ncccn3)CC2)c1
InChIKey: FAUOIWKXVZMERY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H](R)-(+)-7-OH-DPAT from human D2L receptor expressed in HEK293 cell membranes measured after 90 mins by scintillation counting method
Measurement: Ki = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 311.39, ALogP 1.55, HBA 5, HBD 1, PSA 61.36, QED 0.93
Compound (SMILES): O=C(Nc1nccs1)C(c1cc(F)ccc1O)N1Cc2ccc(-c3ccc(N4CCNCC4)cc3)cc2C1=O
InChIKey: VHQVOTINPRYDAO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) phosphorylation expressed in mouse BaF3 cells measured after 4 hrs by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 543.62, ALogP 4.4, HBA 7, HBD 3, PSA 97.8, QED 0.33
Compound (SMILES): CCCNNC(=O)c1cccc(CNCCc2c(C)[nH]c3ccccc23)c1.O=C(O)C(F)(F)F
InChIKey: ZOMRKQFCDNFUKK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based micro plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 364.49, ALogP 3.45, HBA 3, HBD 4, PSA 68.95, QED 0.35
Compound (SMILES): Cc1cc(N2CC(C(=O)N/N=C/c3ccc(Br)cc3)CC2=O)cc(C)c1S(N)(=O)=O
InChIKey: FZSUWIXCCPYYTK-AUEPDCJTSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B expressed in Escherichia coli Rosetta 2 (DE3) by DSF-based fluorescence thermal shift assay
Measurement: Kd = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 493.38, ALogP 2.22, HBA 5, HBD 2, PSA 121.93, QED 0.49
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccccc5C)CC4)cc3)[nH]c2c1=O
InChIKey: XUTGEORVTLRZAL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from recombinant human A3 adenosine receptor expressed in CHO cell membranes measured after 45 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 508.6, ALogP 2.31, HBA 7, HBD 2, PSA 124.16, QED 0.41
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(S(=O)(=O)c2ccccc2)cc1Cl
InChIKey: KLUHDZWPAPUVIW-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 418.88, ALogP 0.54, HBA 6, HBD 3, PSA 143.63, QED 0.62
Compound (SMILES): CN[C@@H]1CCN(c2ccnc(NCC(C)(C)C)n2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: NTQLSJGSTCMHOU-NVJADKKVSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of 20 nM [3H]UR-DE257 from human H2R expressed in Sf9 cell membranes co-expressing GsalphaS by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 263.39, ALogP 1.73, HBA 5, HBD 2, PSA 53.08, QED 0.87
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: CLLGHLBOKBGPOO-XFBORKSJSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 3734.22
Compound (SMILES): O=S(=O)(N[C@H]1C=C[C@@H](O)[C@@H](CO)O1)c1ccc(O)cc1
InChIKey: KAFRAVCUIRHYFC-IJLUTSLNSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 301.32, ALogP -0.7, HBA 6, HBD 4, PSA 116.09, QED 0.55
Compound (SMILES): COc1ccc(N2CCN(CCCCCCN3C(=O)c4cccc5cccc3c45)CC2)cc1
InChIKey: XPJNHBUTMFYRJT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5HT6 receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 3666 nM (pChEMBL 5.440000057220459)
Descriptors: MW 443.59, ALogP 5.19, HBA 4, HBD 0, PSA 36.02, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: DUFALFUKSDKXCW-FBBMDGLLSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from human muscarinic M4 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 23.44 nM (pChEMBL 7.630000114440918)
Descriptors: MW 811, ALogP 3.49, HBA 9, HBD 7, PSA 215.3, QED 0.09
Compound (SMILES): O=C([S-])N1CCN(c2ccc(F)cc2)CC1.[Na+]
InChIKey: SCQODYPQOBEUPC-UHFFFAOYSA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 240.3, ALogP 2, HBA 2, HBD 1, PSA 23.55, QED 0.76
Compound (SMILES): Cn1c(C(=O)NC2(c3ccc(C(C(=O)O)c4cccnc4)cc3)COC2)cc2c(Cl)c(Cl)ccc21
InChIKey: LHTXTAIWLHZCIX-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P40925
Assay: Inhibition of recombinant human MDH1 expressed in Escherichia coli using malate as substrate incubated for 30 mins followed by substrate addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.38, ALogP 4.75, HBA 5, HBD 2, PSA 93.45, QED 0.39
Compound (SMILES): NC(=O)[C@H]1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccc(Cl)cc1
InChIKey: LJVIXSBCXLHRRM-GOEBONIOSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase 7 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 393.85, ALogP 1.57, HBA 4, HBD 2, PSA 123.56, QED 0.82
Compound (SMILES): COCC(=O)NC1CCCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)C1
InChIKey: JZPCEGXIWMLQQJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 498.61, ALogP 1.29, HBA 11, HBD 2, PSA 131.62, QED 0.49
Compound (SMILES): Cc1cc(N2CCC(C3c4c(F)cccc4-c4cncn43)CC2)ccc1-c1cnn(C)c1
InChIKey: ILDDTQOAULOQBC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate measured after 10 mins in presence of NADPH by UHPLC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.53, ALogP 5.22, HBA 5, HBD 0, PSA 38.88, QED 0.45
Compound (SMILES): CCOC1Cc2ccccc2[C@]2(CC[C@@H](N(C)CC3CCCCC3)CC2)O1
InChIKey: IKMGBUAQTLFZNA-UCWUDVSLSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in human RT4 cell membranes incubated for 120 mins in the presence of sigma1 receptor ligand (+)-pentazocine by scintillation counting method
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 371.57, ALogP 5.27, HBA 3, HBD 0, PSA 21.7, QED 0.7
Compound (SMILES): COc1cc(Nc2ccnc3ccc(Br)cc23)cc(OC)c1OC
InChIKey: AUOSKLDNVNGKRR-UHFFFAOYSA-N
Target: Atypical kinase COQ8A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI60
Assay: Binding affinity to biotinylated full length human ADCK3 expressed in Escherichia coli incubated for 1.5 hrs by fluorescent tracer dependent TR-FRET based competitive ligand binding displacement assay
Measurement: Kd = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 389.25, ALogP 4.77, HBA 5, HBD 1, PSA 52.61, QED 0.68
Compound (SMILES): C[C@@H]1CN(c2ccc3nc(-c4c(N[C@@H](C)c5ncccn5)c5nn(C)cc5[nH]c4=O)[nH]c3c2)C[C@H](C)O1
InChIKey: GLWOTLDNVFBPKX-XHSDSOJGSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 V555M mutant (unknown origin) expressed in mouse NIH/3T3 cells overexpressing FGFR3-V555M mutant TACC3 assessed as inhibition of cell proliferation measured after 72 hrs by celltiter-glo assay
Measurement: IC50 = 8.387 nM (pChEMBL 8.079999923706055)
Descriptors: MW 499.58, ALogP 3.38, HBA 9, HBD 3, PSA 129.64, QED 0.34
Compound (SMILES): Fc1cccc2c1SC(=S)N1CCCN=C21
InChIKey: QJICPVISGOAFSU-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human N-terminal His6/SUMO-tagged/C-terminal SII-tagged HDAC4 expressed in Escherichia coli BL21 DE3 using Boc-Lys(TFA)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 252.34, ALogP 2.67, HBA 3, HBD 0, PSA 15.6, QED 0.66
Compound (SMILES): CC[C@H](Nc1nc(N)nc(C)c1C#N)c1nc2cccc(CCCCCC(=O)NO)c2c(=O)n1-c1ccccc1
InChIKey: TZFMCSSETKBUSI-QFIPXVFZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma assessed as reduction in PIP3 product complex formation by measuring displacement of biotin-labelled PIP3 from complex using PIP2 as substrate measured after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 540.63, ALogP 4.11, HBA 10, HBD 4, PSA 171.84, QED 0.12
Compound (SMILES): Cc1c(Cl)ccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C
InChIKey: HAJMGMXAZZMTQV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activation of human Gal4-fused PPARalpha LBD transfected in HEK293T after 14 to 16 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 358.25, ALogP 4.32, HBA 5, HBD 2, PSA 75.11, QED 0.47
Compound (SMILES): N=C(N)NCCCCNC(=O)[C@@H]1Cc2ccc(cc2)NC(=O)CCN2CCN(CCC(=O)Nc3ccc(cc3)C[C@@H](NS(=O)(=O)NC3CCCCC3)C(=O)N1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: OYDZYOXSRLAULW-MDCYEDDYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human f10a using Mes-DArg-Pro-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki = 28890 nM (pChEMBL 4.539999961853027)
Descriptors: MW 810.04, ALogP 0.75, HBA 9, HBD 9, PSA 242.98, QED 0.09
Compound (SMILES): COc1ccccc1CCN1CCN(CCc2ccccc2OC)CC1.Cl.Cl
InChIKey: UKAODKQJGLYWTJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT in rat striatal synaptosomes assessed as reduction in [3H]5-HT uptake preincubated for 5 mins followed by [3H]5-HT addition measured after 10 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 354.49, ALogP 3.11, HBA 4, HBD 0, PSA 24.94, QED 0.73
Compound (SMILES): CCC(=O)N1CC[C@@H](n2c(=O)c(-c3ccccc3Cl)c(C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
InChIKey: QMSWQUOSJSTBDR-XMMPIXPASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human C-terminal His-tagged and N-terminal GST-tagged EGFR L858R/T790M/C797S triple mutant ( 668 to 1210 amino acids) expressed in baculovirus infected Sf9 insect cells using Poly(Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 600.17, ALogP 5.41, HBA 8, HBD 1, PSA 86.6, QED 0.32
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UDFKASJOSSYSOL-ASNOGBRRSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Agonist activity at human CCK2R expressed in human 1321N1 cells assessed as IP1 accumulation after 1 hr by HTRF assay
Measurement: EC50 = 0.4365 nM (pChEMBL 9.359999656677246)
Descriptors: MW 1823.09
Compound (SMILES): N#CCC(=O)N1CCC[C@H](n2c(=O)[nH]c3cnc(Nc4cc(Cl)c[nH]c4=O)nc32)C1
InChIKey: MLTZBRYVCVDXSL-NSHDSACASA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/3 in human Ramos cells harboring beta-lactamase reporter gene assessed as reduction in IL4-induced STAT6 phosphorylation incubated for 2 hrs by FRET assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 428.84, ALogP 1.28, HBA 8, HBD 3, PSA 152.56, QED 0.57
Compound (SMILES): Clc1ccc(Nc2cn[nH]n2)cc1
InChIKey: IUTZKZLVPUPHDA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of full-length human IDO1 expressed in Escherichia coli Rosetta (DE3) using L-Trp substrate by HPLC analysis
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 194.62, ALogP 2.2, HBA 3, HBD 2, PSA 53.6, QED 0.77
Compound (SMILES): CCCCN(C)C(=O)N1CCC(=CC#Cc2cccc(C)n2)CC1
InChIKey: DUDLUGRLTVPTNX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from human mGlu5 receptor expressed in CHO-TREx cell membranes after 60 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 325.46, ALogP 3.62, HBA 2, HBD 0, PSA 36.44, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: DPQSATBZICHWSO-WFYQZXEFSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 3648.13
Compound (SMILES): Cc1cnc2c(N)c(C(=O)NCCc3ccc(N4CC5CCC(C4)N5)c(C#N)c3)sc2n1
InChIKey: RNSWBPGWVLHLPP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 447.57, ALogP 2.37, HBA 8, HBD 3, PSA 119.96, QED 0.55
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC2=CCCC2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: CLZRGXQPCQFFTL-NHPFZIKMSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteosome beta 1 in human MOLT4 cells by ELISA
Measurement: IC50 = 36421 nM (pChEMBL 4.440000057220459)
Descriptors: MW 570.69, ALogP 0.9, HBA 8, HBD 3, PSA 138.6, QED 0.22
Compound (SMILES): CN(C)c1cccc(S(=O)(=O)[N-][N+](=O)[O-])c1.[Ag+]
InChIKey: LKIRSIZUAYGAIM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 244.25, ALogP 1.01, HBA 5, HBD 0, PSA 94.62, QED 0.58
Compound (SMILES): CNC(=O)c1c(-c2ccc(O)cc2)oc2ccc(O)c(CN3CCCCC3)c12
InChIKey: PQGCMFVNJWTUFH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells incubated for 2.5 mins by Q-patch-clamp electrophysiological analysis
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 380.44, ALogP 3.86, HBA 5, HBD 3, PSA 85.94, QED 0.64