lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1ccccc1C1CC(c2ccc(F)cc2)=NN1c1nc(-c2ccccc2)cs1
InChIKey: SJCGGSAGSQKPHC-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP-8 using Mca-PLGL-Dpa-AR-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured for 5 mins by fluorescence assay
Measurement: IC50 = 39700 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.49, ALogP 6.01, HBA 5, HBD 1, PSA 48.72, QED 0.44
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)CNC(C)=O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: JDAWVZKUVGVOTQ-TXLIHAANSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 3147.69
Compound (SMILES): COc1ccc2c(c1)c(-c1[nH]c3nccc[n+]3c1C)cn2S(=O)(=O)c1ccccc1.[Br-]
InChIKey: MJJNYOGFSPQEPR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from human D2 long receptor expressed in HEK293 cells measured after 1 hr by liquid scintillation counter method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 419.49, ALogP 3.32, HBA 5, HBD 1, PSA 81.08, QED 0.45
Compound (SMILES): Cc1ccc(CNC(=O)[C@@H]2COCCCCCCCn3ccnc3C(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N2)cc1
InChIKey: SRKZSDFHGYHOFA-DQEYMECFSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of human peripheral blood derived 20s immunoproteasome beta1 caspase-like activity using Suc-PAL-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 582.75, ALogP 2.62, HBA 7, HBD 4, PSA 143.45, QED 0.41
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2ccoc12
InChIKey: WPYYESQLWPTJFU-KKIGFEGMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-norBNI from human delta opioid receptor expressed in CHO cells incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 29.79 nM (pChEMBL 7.53000020980835)
Descriptors: MW 486.57, ALogP 3.5, HBA 6, HBD 3, PSA 95.17, QED 0.52
Compound (SMILES): S=C1Sc2cccc(Cl)c2C2=NCCN12
InChIKey: YFMDQWAZZYJLKU-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC3 (1 to 428 residues) expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 254.77, ALogP 2.79, HBA 3, HBD 0, PSA 15.6, QED 0.66
Compound (SMILES): Cc1nc(NC(C)c2ccc(-c3ccccc3CN(C)C)s2)c2cc(OCCN(C)C)ncc2n1
InChIKey: RWUUTVZPCZBYDQ-UHFFFAOYSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of human N-terminal GST-tagged K-RasG12C mutant/human N-terminal His-tagged SOS1 preincubated for 2 mis followed by SOS1 addition and measured after 10 mins in presence of EDA-GTP-Dy647P1 by HTRF assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 490.68, ALogP 5.24, HBA 8, HBD 1, PSA 66.41, QED 0.33
Compound (SMILES): c1cnc2c(Nc3ccc4c(C5CCC5)noc4c3)n[nH]c2c1
InChIKey: OLSPMXKEUIQWLE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 15 mins followed by substrate addition and measured after 8 mins by LC-MS/MS analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 305.34, ALogP 4.11, HBA 5, HBD 2, PSA 79.63, QED 0.6
Compound (SMILES): O=C(O)c1ccc(N2C(=O)c3ccc(C(=O)Nc4ccc(Cl)cc4C(=O)O)cc3C2=O)cc1
InChIKey: UEOFJEQRMLNIOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 464.82, ALogP 3.79, HBA 5, HBD 3, PSA 141.08, QED 0.49
Compound (SMILES): Cc1n[nH]c(C)c1-c1cncc(-c2ccc(C(N)=O)c(OC(C)C)c2)c1
InChIKey: VQZTVBGPAZGVHT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by manual patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.42, ALogP 3.64, HBA 4, HBD 2, PSA 93.89, QED 0.73
Compound (SMILES): COc1ccc2[nH]c3nc4c(c(N)c3c2c1)CCCC4
InChIKey: YKEPKFWKYHJUNN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 267.33, ALogP 3.19, HBA 3, HBD 2, PSA 63.93, QED 0.71
Compound (SMILES): CCCC[Te]CC(O)COc1ccc(S(N)(=O)=O)cc1
InChIKey: ZNSHNQFDKSDPPK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 915.5 nM (pChEMBL 6.039999961853027)
Descriptors: MW 414.98
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)Nc4ccc(Cl)cc4C(=O)O)cc3C2=O)cc1
InChIKey: WLYZLIOEXLKFTG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 492.87, ALogP 4.27, HBA 6, HBD 2, PSA 130.08, QED 0.39
Compound (SMILES): Cc1nc(NC(C)c2cc3cc(Cl)ccc3[nH]c2=O)ccc1C#N
InChIKey: DRQHRPOTAKQHEV-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: IDH1-R132H and IDH1-R132C Enzymatic Assay: Assays were performed in a 384-well black plate. An aliquot of 250 nL of compound was incubated with 10 μL of 30 nM IDH1-R132H or 10 nM IDH1-R132C recombinant protein in assay buffer (50 mM Tris pH=7.5, 150 mM NaCl, 5 mM MgCl2, 0.1% (w/v) Bovine Serum Albumin, and 0.01% Triton X-100) in each well at 25° C. for 15 minutes. After the plate was centrifuged briefly, an aliquot of 10 μL of 2 mM α-ketoglutarate and 20 μM NADPH solution prepared in assay buffer was then added to each well and the reaction was maintained at 25° C. for 45 minutes. An aliquot of 10 μL of diaphorase solution (0.15 U/mL diaphorase and 30 μM Resazurin in assay buffer) was added to each well. The plate was maintained at 25° C. for 15 minutes and then read on a plate reader with excitation and emission wavelengths at 535 nm and 590 nm, respectively. The IC50 of a given compound was calculated by fitting the dose response curve of inhibition of NADPH consumption at a given concentration with the four parameter logistic equation.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 338.8, ALogP 3.93, HBA 4, HBD 2, PSA 81.57, QED 0.76
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Cc1cc(-c2cccnc2)no1
InChIKey: RQTNTDFJMMYOGG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 86.2 nM (pChEMBL 7.059999942779541)
Descriptors: MW 341.35, ALogP 2.08, HBA 6, HBD 0, PSA 93.37, QED 0.72
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1c(C)cccc1F
InChIKey: JQLGOBIJUHJACW-DURWQBQJSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 798.77, ALogP 3.52, HBA 11, HBD 6, PSA 268.18, QED 0.03
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N/N=C/c2ccc(N3CCOCC3)cc2)cc1
InChIKey: ZGUAQQLDBYOXLG-DEDYPNTBSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of DAT in rat striatal synaptosomes assessed as reduction in [3H]DA uptake preincubated for 5 mins followed by [3H]DA addition measured after 10 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 6310 nM (pChEMBL 5.199999809265137)
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: ThermoFluor Assay: ThermoFluor is a fluorescence based assay that estimates ligand binding affinities by measuring the effect of a ligand on protein thermal stability (Pantoliano, M. W., Petrella, E. C., Kwasnoski, J. D., Lobanov, V. S., Myslik, J., Graf, E., Carver, T., Asel, E., Springer, B. A., Lane, P., and Salemme, F. R. (2001) High-density miniaturized thermal shift assays as a general strategy for drug discovery. J Biomol Screen 6, 429-40, and Matulis, D., Kranz, J. K., Salemme, F. R., and Todd, M. J. (2005) Thermodynamic stability of carbonic anhydrase: measurements of binding affinity and stoichiometry using ThermoFluor. Biochemistry 44, 5258-66). This approach is applicable to a wide variety of systems, and rigorous in theoretical interpretation through quantitation of equilibrium binding constants (KD).In a ThermoFluor experiment where protein stability is monitored as the temperature is steadily increased, an equilibrium binding ligand causes the midpoint of an unfolding transition (Tm) to occur at a higher temperature. The shift in the melting point described as a ΔTm is proportional to the concentration and affinity of the ligand. The compound potency may be compared as a rank order of either ΔTm values at a single compound concentration or in terms of KD values, estimated from concentration response curves.
Measurement: Kd = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 509.99, ALogP 3.88, HBA 9, HBD 1, PSA 104.41, QED 0.42
Compound (SMILES): FC(F)(F)Cc1cc2c(N3CCC(N[C@@H]4C[C@H]4c4ccccc4)CC3)ncnc2s1
InChIKey: VURGVRRUQDUOHY-PKOBYXMFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB (unknown origin) by Promega MAO-Glo assay
Measurement: IC50 = 40250 nM (pChEMBL 4.389999866485596)
Descriptors: MW 432.51, ALogP 4.91, HBA 5, HBD 1, PSA 41.05, QED 0.62
Compound (SMILES): COc1ccc2c(c1)c(-c1[nH]c(N)nc1C)cn2S(=O)(=O)c1cccc2ccccc12.Cl
InChIKey: SJGAYHFYNRZIAG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from human D2 long receptor expressed in HEK293 cells measured after 1 hr by liquid scintillation counter method
Measurement: Ki = 1318 nM (pChEMBL 5.880000114440918)
Descriptors: MW 432.51, ALogP 4.32, HBA 6, HBD 2, PSA 103, QED 0.44
Compound (SMILES): Cc1nccc(Sc2c(N)nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)n(C)c2=O)c1Cl
InChIKey: PMWMMYBAECEPMB-BLLLJJGKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human 6His-tagged SHP2 (1 to 525 residues) expressed in Escherichia coli BL21 Star (DE3) using DiFMUP as surrogate substrate as preincubated for 30 to 60 mins followed by substrate addition and measured after 30 mins bpV-based fluorescence assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 451, ALogP 2.2, HBA 9, HBD 2, PSA 112.29, QED 0.73
Compound (SMILES): CCn1cncc1-c1c[nH]c2cccc(F)c12
InChIKey: KUSKQKUCGGDAAE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H] LSD from human recombinant 5-HT6 receptor expressed in HEK293 cells measured after 1 hr by microbeta scintillation counting method
Measurement: Ki = 6457 nM (pChEMBL 5.190000057220459)
Descriptors: MW 229.26, ALogP 3.19, HBA 2, HBD 1, PSA 33.61, QED 0.72
Compound (SMILES): COc1ccc(N2CCN(c3nc4c(c(=O)[nH]3)CCCC4)CC2)cc1
InChIKey: NQWCDPUWUGDETK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 expressed in Escherichia coli assessed as reduction in auto-PARylation using histone as substrate measured after 45 mins in presence of biotinylated-NAD+ by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 340.43, ALogP 1.98, HBA 5, HBD 1, PSA 61.46, QED 0.93
Compound (SMILES): COc1ccc(-c2nc(NCCCOc3ccc(/C=C/C(=O)NO)cc3OC)cc3c2[nH]c2ccccc23)cc1
InChIKey: CCPFKWUNWBGWFI-OQLLNIDSSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using Boc-Lys (Ac)-AMC as substrate incubated for 60 mins by fluorimetric assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 538.6, ALogP 5.8, HBA 7, HBD 4, PSA 117.73, QED 0.07
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCC(=O)NC(c1ccccc1)c1ccccc1
InChIKey: KITQWBIFOIKVCM-FXBCZQQTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOR expressed in CHO cells
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 454.61, ALogP 5.21, HBA 3, HBD 2, PSA 52.57, QED 0.54
Compound (SMILES): Cc1cc2ccnc(Nc3ccc(Oc4ccnc(N)c4Cl)c(F)c3)c2c(=O)n1-c1ccc(F)cc1
InChIKey: OWJRWSURUBTCKB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human His-tagged VEGFR2 cytoplasmic domain expressed in baculovirus expression system using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by HTRF assay
Measurement: IC50 = 261.1 nM (pChEMBL 6.579999923706055)
Descriptors: MW 505.91, ALogP 6.14, HBA 7, HBD 2, PSA 95.06, QED 0.3
Compound (SMILES): O=C1c2cccc3cccc(c23)N1CCCCCCN1CCN(c2ccccn2)CC1
InChIKey: CIQZMHMOCHBPHK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from recombinant human 5HT2A receptor expressed in CHOK1 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 892 nM (pChEMBL 6.050000190734863)
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), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 1078 nM (pChEMBL 5.96999979019165)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D3 receptor (unknown origin) measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
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: 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 = 110 nM (pChEMBL 6.960000038146973)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H] Spiperone from human D3 receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 320 nM (pChEMBL 6.5)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from human 5-HT2A receptor expressed in HEK293 cells by microbeta liquid scintillation counting
Measurement: Ki = 1412 nM (pChEMBL 5.849999904632568)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H] Spiperone from human D3 receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H] Spiperone from human D3 receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 509.6, ALogP 4.41, HBA 5, HBD 2, PSA 60.08, QED 0.31
Compound (SMILES): CN(C)C1(Cc2ccccc2)CCN(c2cc(C(F)(F)F)ccc2CNC(=O)Nc2cccc3ccncc23)CC1
InChIKey: FXJNLPJTQBWVJZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from full length human MOR expressed in chem5 cells incubated for 60 mins by liquid scintillation counter
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 561.65, ALogP 6.72, HBA 4, HBD 2, PSA 60.5, QED 0.26
Compound (SMILES): N#CN1C[C@@H](F)[C@H](NC(=O)c2ccc(-c3ccccc3)cc2)C1
InChIKey: WRBSFUBMHNGAHZ-IAGOWNOFSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 309.34, ALogP 2.59, HBA 3, HBD 1, PSA 56.13, QED 0.89
Compound (SMILES): O=C(NCc1ncccc1F)c1coc(CCNCCc2nc3cc(F)ccc3[nH]2)n1
InChIKey: KFQDYWAXSKCOJK-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Binding affinity to recombinant human carbonic anhydrase 3 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 4300 nM (pChEMBL 5.369999885559082)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu-opioid receptor (unknown origin) expressed in HEK293A cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 1165.45
Compound (SMILES): CCc1cccc(NC(=O)CN2CCN(c3ccccn3)CC2)c1
InChIKey: FJYJGNZBZKNLBF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4.4 receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 67.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 324.43, ALogP 2.4, HBA 4, HBD 1, PSA 48.47, QED 0.92
Compound (SMILES): O=C(Cn1c(=O)oc2ccccc21)Nc1cccc2ccccc12
InChIKey: BYKWVLFCJPUXMN-UHFFFAOYSA-N
Target: Testis-specific chromodomain protein Y 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F8
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDY1 (1 to 65 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 318.33, ALogP 3.39, HBA 4, HBD 1, PSA 64.24, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc(Cl)c(Cl)c2=O)cc1
InChIKey: BJITVBXEZBGKCJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic CA 2 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
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: Antagonist activity at beta1 adrenergic receptor (unknown origin) stably expressed in HEK293 cell membranes assessed as inhibition of isoproterenol-induced cAMP production preincubated for 15 mins followed by isoproterenol addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 489.78 nM (pChEMBL 6.309999942779541)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC3 (1 to 428 residues) expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG incubated for 4 hrs by fluorescence polarization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.35, ALogP 2.69, HBA 5, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): O=[N+]([O-])c1ccc(CNC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: KYNUDYSVLRIHRE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using as 7-Methoxycoumarin-4-acetyl-[Asn670, Leu671]-Amyloid beta/A4 precursor protein 770 fragment 667-676-(2,4-dinitrophenyl) Lys-Arg-Arg amide trifluoroacetate salt as substrate incubated for 2 hrs by FRET based florescence assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 325.41, ALogP 3.35, HBA 4, HBD 1, PSA 58.41, QED 0.65
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]-CP55940 from human recombinant CB1 receptor expressed in HEK293 cell membranes measured after 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 595.59, ALogP 9.1, HBA 4, HBD 0, PSA 42.68, QED 0.12
Compound (SMILES): O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1ccc(Br)cc1
InChIKey: UUIRITXPYAOMCC-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: FLIPR: HEK-Gα16 cells stably expressing the human FPR2 receptor was utilized. Cells were plated into 384-well poly-D-lysine coated plates at a density of 18,000 cells per well one day prior to use. The growth media was DMEM medium supplemented with 10% fetal bovine serum (FBS), 1% antibiotic-antimycotic, 50 μg/ml hygromycin, and 400 μg/ml geneticin. On the day of the experiment, the cells were washed twice with Hank's Balanced Salt Solution supplemented with 20 mM HEPES (HBSS/hepes buffer). The cells were then dye loaded with 2 μM Fluo-4 diluted in the HBSS/Hepes buffer and incubated at 37° C. for 40 minutes. Extracellular dye was removed by washing the cell plates four times prior to placing the plates in the FLIPR (Fluorometric Imaging Plate Reader, Molecular Devices). Ligands were diluted in HBSS/Hepes buffer and prepared in 384-well microplates. Data for Ca+2 responses were obtained in relative fluorescence units.
Measurement: EC50 = 738 nM (pChEMBL 6.130000114440918)
Descriptors: MW 380.24, ALogP 2.64, HBA 3, HBD 2, PSA 78.51, QED 0.79
Compound (SMILES): O=C1OC2(CCN(c3nc4c(c(=O)[nH]3)CCCC4)CC2)c2ccccc21
InChIKey: CYTPHLGUFRTMFU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 expressed in Escherichia coli assessed as reduction in auto-PARylation using histone as substrate measured after 45 mins in presence of biotinylated-NAD+ by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 351.41, ALogP 2.31, HBA 5, HBD 1, PSA 75.29, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)cc1
InChIKey: LIUBLVAZYHNOIY-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant full length human carbonic anhydrase-7 assessed as reduction in CO2 hydration after 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 1 nM (pChEMBL 9)
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: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of USP25 (unknown origin) using Ub-Rho100 as substrate by calorimetric analysis
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human proMMP2 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 = 1.2 nM (pChEMBL 8.920000076293945)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 430.45, ALogP 3.96, HBA 7, HBD 3, PSA 108.19, QED 0.61
Compound (SMILES): COc1ccccc1-c1ccc(NC(=O)Nc2ccc(Cl)cc2)s1
InChIKey: BKTQZDMWJNJLCQ-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 358.85, ALogP 5.72, HBA 3, HBD 2, PSA 50.36, QED 0.63
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCCCN(C)CCCCOC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIKey: YXAUTOCMTMRWGC-CCEZHUSRSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) in MDCK-MDR1 assessed as inhibtion of hoechst 33342 transport incubated for 30 mins by fluorescence assay
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 617.74, ALogP 5.42, HBA 11, HBD 0, PSA 111.22, QED 0.1
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCn3ccnc3)c3ccccc23)=C1c1ccccc1
InChIKey: BYKZHQQWAMITQK-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase activity assessed as fluorescence using H-Gln-AMC substrate
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 396.45, ALogP 3.5, HBA 5, HBD 1, PSA 68.92, QED 0.51
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: Agonist activity at alphaVbeta3 integrin receptor in human SK-MEL-24 cells assessed as increase in fibronectin-induced cell adhesion pre-incubated for 30 mins
Measurement: EC50 = 2880 nM (pChEMBL 5.539999961853027)
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: Chitotriosidase-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D7Q1
Assay: Inhibition of full-length C-terminal his-tagged mouse CHIT1 expressed in CHO-K1 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 = 520 nM (pChEMBL 6.28000020980835)
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 R132H 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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 385.81, ALogP 3.03, HBA 7, HBD 2, PSA 112.92, QED 0.69
Compound (SMILES): O=C(CN1C(=O)CNC1=O)Nc1ccc(Cl)c(S(=O)(=O)n2ccnc2)c1
InChIKey: OOMBWGHCXBHXEA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647-labeled ligand from BRD4 BD1 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 397.8, ALogP 0.26, HBA 7, HBD 2, PSA 130.47, QED 0.7
Compound (SMILES): C[C@@H](C(=O)O)[C@@H]1CSC(N)=N1
InChIKey: HQCCRLRYTXVTRA-DMTCNVIQSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Agonist activity at recombinant human GABA-A alpha1beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 9700 nM (pChEMBL 5.010000228881836)
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), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 390.45, ALogP 2.25, HBA 6, HBD 3, PSA 108.73, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](c1cccc2ccccc12)C(O)C(=O)NCc1ccccc1
InChIKey: CDZVGAGXCIJJQO-XPZBDPFPSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteosome beta 5 purified from human HCT116 cells using Suc-LLVY-AMC as substrate incubated for 30 to 120 mins by fluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 567.69, ALogP 5.02, HBA 5, HBD 4, PSA 116.76, QED 0.19
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)c(F)c2)nc2ccsc12
InChIKey: WJBQILBCHRFMQR-ONEGZZNKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac substrate in presence of NADPH incubated for 10 mins
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of full-length recombinant human C-terminal His-tagged SRC cytoplasmic domain expressed in baculovirus expression system using FAM-Srctide peptide as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 467.48, ALogP 3.65, HBA 6, HBD 2, PSA 116.47, QED 0.54
Compound (SMILES): CCN(C(=O)c1cnc2cc(-c3ccnc(C)c3)ccn12)[C@@H]1CCN(C#N)C1
InChIKey: RFIXOTYXVXONHP-GOSISDBHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 374.45, ALogP 2.72, HBA 6, HBD 0, PSA 77.53, QED 0.66
Compound (SMILES): CCCCN(c1nc2ccccc2o1)C(C)(C)c1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: YDVKDKYOZYNELY-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Agonist activity at chemR23 expressed in human CAL1 cells assessed as increase in intracellular calcium ion concentration
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.56, ALogP 6.22, HBA 6, HBD 1, PSA 83.73, QED 0.3
Compound (SMILES): O=c1oc(-c2ccccc2)nn1CCCCN1CCN(c2ccccn2)CC1
InChIKey: DBULPYJAZHQUEM-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membranes in the presence of sigma1 receptor ligand (+)-pentazocine incubated for 120 mins by scintillation counting method
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 379.46, ALogP 2.5, HBA 7, HBD 0, PSA 67.4, QED 0.59
Compound (SMILES): OCCC1CCC(c2ccc(O)cc2)CC1
InChIKey: AKZHGJGZDRWJJU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at estrogen receptor alpha (unknown origin) after 22 hrs by cell-based luciferase reporter gene assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 220.31, ALogP 3.05, HBA 2, HBD 2, PSA 40.46, QED 0.82
Compound (SMILES): O=C(NCc1ccc(F)cn1)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: CIYKDGMUWCWDAW-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 410.48, ALogP 2.82, HBA 6, HBD 3, PSA 95.59, QED 0.39
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 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EQZ6
Assay: Inhibition of 8Fluo-cAMP binding to DEP domain deficient mouse EPAC2 (280 to 988 residues) measured after 5 mins by fluorescence polarization assay
Measurement: EC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 407.12, ALogP 0.55, HBA 9, HBD 3, PSA 141.95, QED 0.58
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(F)c(C(=O)NC4CCN(C)CC4)cc3OCCO)nc2N1C(C)C
InChIKey: MLSKNMPNUOPUAB-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of recombinant human GST-tagged PLK3 (58 to 340 residues) expressed in baculovirus expression system using ser/thr 16 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 749.7 nM (pChEMBL 6.119999885559082)
Descriptors: MW 543.64, ALogP 2.52, HBA 9, HBD 3, PSA 123.16, QED 0.44
Compound (SMILES): O=C(NO)c1ccc(Cn2c(=O)n(CCc3cccc(F)c3)c(=O)c3ccccc32)cc1
InChIKey: YPSQQRVXHGHJKA-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human full-length recombinant HDAC8 expressed in baculovirus infected Sf9 insect cells using fluorogenic peptide RHKAcKAc as substrate after 2 hrs
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
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 JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 catalytic domain (781 to 1124 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 = 98.1 nM (pChEMBL 7.010000228881836)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity to CCR5 in T-cell (unknown origin)
Measurement: Kd = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 506.57, ALogP 3.43, HBA 6, HBD 2, PSA 90.46, QED 0.62
Compound (SMILES): NS(=O)(=O)C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2cc[nH]c2c1
InChIKey: WWTZCUBJPLJNNS-CQSZACIVSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at gal4-fused human mineralocorticoid receptor LBD expressed in UAS-MR-bla HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 389.41, ALogP 2, HBA 4, HBD 2, PSA 105.49, QED 0.71
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 replicons NS5A infected in human Huh7 cells by luciferase reporter gene assay
Measurement: EC50 = 0.14 nM (pChEMBL 9.850000381469727)
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of polyHis tagged full length recombinant PI3Kbeta (unknown origin) expressed in Sf9 cells co-expressing p85 incubated for 20 mins by alpha screen assay
Measurement: IC50 = 7160 nM (pChEMBL 5.139999866485596)
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: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in human 2008/MRP1 assessed as reversal of doxorubicin resistance after 5 days by MTS/PMS assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1200.27
Compound (SMILES): CNc1cc(Nc2cccn(-c3ccc(C)nn3)c2=O)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12
InChIKey: ZVDNCAHJFCPNCN-GXTWGEPZSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain in human whole blood assessed as decrease in IFNalpha/IL2-induced STAT phosphorylation preincubated for 1 hr followed by IFNalpha/IL2 stimulation and measured after 15 mins by fluorescence assay
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 449.45, ALogP 1.6, HBA 10, HBD 3, PSA 131.13, QED 0.4
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](/C=C(\F)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)Cc1ccccc1)C(=O)O
InChIKey: PIWHQGKTKYHXSW-KOGWVKCLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at delta opioid receptor (unknown origin) expressed in CHO cells
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 556.64, ALogP 1.82, HBA 6, HBD 6, PSA 170.85, QED 0.19
Compound (SMILES): Oc1ccc(-c2ccc(CNCCc3c[nH]c4ncc(F)cc34)o2)cc1
InChIKey: VTRMFVAGEAFJTR-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 after 1 hr by microbeta plate reader analysis
Measurement: Ki = 6204 nM (pChEMBL 5.210000038146973)
Descriptors: MW 351.38, ALogP 4, HBA 4, HBD 3, PSA 74.08, QED 0.46
Compound (SMILES): CCCC(=O)c1c(O)c(C=O)c(O)c(Cc2c(O)c(C=O)c(O)c(C(=O)CCC)c2O)c1O
InChIKey: PTWHATXGAQINJZ-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Anhui/1/2013 (H7N9) neuraminidase expressed by HEK293 cells incubated for 1 hr using 4-MU-NANA substrate by spectrofluorometric assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 460.44, ALogP 3.1, HBA 10, HBD 6, PSA 189.66, QED 0.23
Compound (SMILES): O=C1Nc2ccc(C(=O)O)cc2S(=O)(=O)N1
InChIKey: IUFVBLNYWMTPOB-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 1 hr prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 76.1 nM (pChEMBL 7.119999885559082)
Descriptors: MW 242.21, ALogP 0.21, HBA 4, HBD 3, PSA 112.57, QED 0.65
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1-c1ccc(Oc2ccccc2)cc1
InChIKey: DRVQAPPKJMZKCF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human His-tagged FGFR1 (308 to 731 residues) expressed in baculovirus expression system using tyrosine-4 peptide as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 597.72, ALogP 7.3, HBA 8, HBD 3, PSA 94.65, QED 0.14
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(c2cccc(Cl)c2)C3)n(C)c1=O
InChIKey: HJXMNEXKEFWFHF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells preincubated for 30 mins followed by addition of p-tyramine as substrate measured over 45 mins by Amplex Red MAO assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
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: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of [3H]MK0591 binding to human FLAP expressed in human COS7 cell membranes measured after 60 to 80 mins by scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki = 509 nM (pChEMBL 6.289999961853027)
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 Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S constitutive proteasome beta 2 trypsin-like activity in human Raji cell lysates after 1 hr by competitive ABPP assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 675.92, ALogP 3.42, HBA 9, HBD 4, PSA 169.58, QED 0.21
Compound (SMILES): COc1cccc(-n2cc(NC(=O)c3ccc(NS(=O)(=O)c4ccccc4)cc3)cn2)c1
InChIKey: HVUGMMMJQLBHLZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of bFGFR (unknown origin) incubated for 30 mins by enzyme immunoassay
Measurement: IC50 = 47520 nM (pChEMBL 4.320000171661377)
Descriptors: MW 448.5, ALogP 3.93, HBA 6, HBD 2, PSA 102.32, QED 0.45