lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(C(C)(C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)NCc3ccccc3)cc(N3CCCCC3)c2)c1
InChIKey: YAXAZYXURMLPBG-PQQNNWGCSA-N
Target: Plasmepsin 4 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q17SB2
Assay: Inhibition of Plasmodium falciparum plasmepsin 4 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured every min for 8 to 15 mins by FRET assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 648.85, ALogP 5.84, HBA 6, HBD 4, PSA 102.93, QED 0.14
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)N[C@@H](CCC(N)=O)C(=O)[C@H](Cc2ccccc2)NC(=O)CCOCCOCCOCCNC1=O
InChIKey: JZEQCGWFCDFCOE-VBVBGXFUSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 28.48 nM (pChEMBL 7.539999961853027)
Descriptors: MW 2475.88
Compound (SMILES): O=C(Cn1ccnc1)c1ccc(Cl)c(Cl)c1
InChIKey: CGPPNOXSXIELIQ-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsome HO-1 preincubated for 10 mins followed by beta-NADPH addition and measured after 15 mins by gas chromatography
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 255.1, ALogP 3.07, HBA 3, HBD 0, PSA 34.89, QED 0.79
Compound (SMILES): Cc1c(N2CCN(Cc3ccncc3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: KUMJRRWQBZQTQI-MHZLTWQESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 546.62, ALogP 3.06, HBA 8, HBD 1, PSA 89.39, QED 0.37
Compound (SMILES): O=C(Nc1cccc2[nH]ccc12)c1cc2ccccc2s1
InChIKey: ZOZKVHSYHCETOD-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Inhibition of human N-terminal His6-tagged TEV protease site linked DHPS expressed in Escherichia coli BL21 (DE3) assessed as reduction in radiolabelled amino-butylidene incorporation in eIF5A using [3H]Spermidine trichloride as substrate after 90 to 120 mins in presence of eIF5A and 14 uM NAD+ by Topcount scintillation counting method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 292.36, ALogP 4.63, HBA 2, HBD 2, PSA 44.89, QED 0.56
Compound (SMILES): O=c1cc2n(cc1O)CCN(Cc1c(Cl)cccc1Cl)C2
InChIKey: YXWNDPKJEUWTBL-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of human MB-COMT expressed in HEK293 cells using dopamine as substrate and SAM as cofactor preincubated for 30 mins followed by substrate addition and measured after 40 mins by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 325.19, ALogP 2.88, HBA 4, HBD 1, PSA 45.47, QED 0.92
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCn4c(CO)nnc4C3)cc1)C2=O
InChIKey: RGBOTRYZNGKYII-YVLHZVERSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 445.44, ALogP 1.14, HBA 8, HBD 2, PSA 140.64, QED 0.57
Compound (SMILES): COc1ccc(OCCN2CCN(C(=O)c3cc4ccc(C)cc4[nH]3)CC2)cc1
InChIKey: MHWQTAMSWKHOKQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 393.49, ALogP 3.32, HBA 4, HBD 1, PSA 57.8, QED 0.7
Compound (SMILES): Cc1ccc(-n2cc(NC(=O)c3ccc(NS(=O)(=O)c4ccccc4)cc3)cn2)cc1
InChIKey: GUKZFIAHQBVXRC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) incubated for 30 mins by enzyme immunoassay
Measurement: IC50 = 18260 nM (pChEMBL 4.739999771118164)
Descriptors: MW 432.51, ALogP 4.23, HBA 5, HBD 2, PSA 93.09, QED 0.48
Compound (SMILES): COc1cc(F)c2c(c1)N(C)C(=O)C21CCN(c2nc3c(c(=O)[nH]2)CCCN3C)CC1
InChIKey: HSKIFVPMPRQUPP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS SAM-PARP domain (1024 to 1327 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 427.48, ALogP 1.81, HBA 6, HBD 1, PSA 81.77, QED 0.79
Compound (SMILES): COc1ccc2c(c1)c(-c1nc(N)sc1C)cn2S(=O)(=O)c1ccc2ccccc2c1
InChIKey: YKAQJSXSCIAOEO-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 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 449.56, ALogP 5.05, HBA 7, HBD 1, PSA 87.21, QED 0.41
Compound (SMILES): c1cc2c(c(-c3nc4ccncc4s3)c1)OCC2
InChIKey: FMXQNSZQHZPGLA-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), JC polyomavirus
UniProt: P03072
Assay: Inhibition of helicase activity of JC polyomavirus LTAg (E264 to D628 residues) expressed in Escherichia coli using Cy5/BHQ3 dsDNA pre-incubated for 20 mins and measured after 120 to 180 mins by fluorescence based assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 254.31, ALogP 3.29, HBA 4, HBD 0, PSA 35.01, QED 0.67
Compound (SMILES): COCC(=O)N1CCc2nc(NC(C)C)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2C1.O=C(O)C(F)(F)F
InChIKey: CYPLEKOSJAYWKE-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 475.54, ALogP 3.15, HBA 7, HBD 1, PSA 79.82, QED 0.66
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1)c1cc(F)cc(-c2ncccn2)c1
InChIKey: DEKFATKFBFARAY-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 372.38, ALogP 1.91, HBA 5, HBD 2, PSA 101.05, QED 0.67
Compound (SMILES): O=S(=O)(Nc1cc(Cl)ccc1O)c1cc(Br)ccc1O
InChIKey: NVBGVGWRMDACKA-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of FITC-labelled DEEEIDVVSVE from N-terminal SUMO-fused 6His-tagged WDR5 (unknown origin) (22 to 334 residues) expressed in Escherichia coli BL21(DE3) shaken for 2 mins and incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 378.63, ALogP 3.31, HBA 4, HBD 3, PSA 86.63, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NN(Cc2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: VRLVWZJMGUUUAL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] Spiperone from human D2L receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 508.07, ALogP 4.78, HBA 5, HBD 2, PSA 60.08, QED 0.31
Compound (SMILES): CC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)CCN(C(=O)N1CCOCC1)C2
InChIKey: KISNBNRVWTUUOQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: cAMP assay A.2: Inhibition of cAMP Activity of GPR6 In Vitro AssayThis cell based assay measures the ability of compounds to inhibit the constitutive cAMP activity of GPR6 receptor expressed in CHO-K1 cells. CHO cells were stably expressed with GPR6 receptor, whose expression is controlled by a tetracycline inducable element. The cells were cultured in medium containing F12K, 10% FBS, 1% Penn/Strep, 200 ug/mL Hygromycin. GPR6 receptor expression was induced for 20 hrs with 2 μg/ml doxycycline (sigma D9891) in growth media. After addition of doxycycline cells were plated at a density of 450-750 cells per well in 96-well half-volume black tissue culture plates (Costar) and placed in an incubator (37°, 5% CO2) for 20 hours prior to cAMP assays. Culture media was removed from cells and they were washed with 50 μL/well of Ringer's Buffer (MgCl2 0.047 mg/mL, NaH2PO4 0.18 mg/mL, Na2HPO4 0.1 mg/mL, KCl 0.34 mg/mL, NaHCO3 1.26 mg/mL, D-glucose 1.8 mg/mL, NaCl 7 mg/mL; pH=7.4). Compounds suspended in DMSO were diluted in Ringer's Buffer containing 0.5% fatty acid free BSA plus 300 μM IBMX and incubated on cells for 45 min at 37° and 5% CO2. After incubation cells were incubated for 10 min at room temp with Eu-cAMP tracer solution from a Perkin Elmer Lance HTRF Ultra cAMP assay kit (TRF0263). Then ULight¿-anti-cAMP solution from the Lance HTRF kit was added and incubated on a shaker at room temp for 1 hour prior to HTRF detection in a Perkin Elmer Envision plate reader. IC50 curves were generated with a four-parameter logistic equation using GraphPad Prism 5.03.
Measurement: IC50 = 62600 nM (pChEMBL 4.199999809265137)
Descriptors: MW 516.59, ALogP 3.43, HBA 7, HBD 1, PSA 83.06, QED 0.65
Compound (SMILES): Nc1nc(NC(=O)Nc2ccc(F)cc2)nn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: ZUCXZBVLICFTKO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 94.4 nM (pChEMBL 7.03000020980835)
Descriptors: MW 391.39, ALogP 1.28, HBA 7, HBD 4, PSA 158.02, QED 0.52
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4ccccc4OC(F)(F)F)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: KUGPVOOXGNRNOA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin)
Measurement: IC50 = 3081 nM (pChEMBL 5.510000228881836)
Descriptors: MW 664.68, ALogP 5.89, HBA 9, HBD 1, PSA 102.46, QED 0.15
Compound (SMILES): Cc1cc(-c2cc(S(C)(=O)=O)ccc2Oc2ccc(F)cc2F)n2cc[nH]c(=O)c12
InChIKey: CNQWEWLNIPIGOJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K-Biotin binding to N-terminal His6-tagged BRD4 bromodomain 1 (49 to 170 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by biotin-labeled H4 peptide addition and measured after 10 mins by Alphascreen assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 430.43, ALogP 4.08, HBA 5, HBD 1, PSA 80.64, QED 0.53
Compound (SMILES): COc1cc(Nc2ncc3c(n2)N(c2cc(F)cc(F)c2)CCO3)ccc1-n1cnc(C)c1
InChIKey: LFEXNLJZUGBISB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells expressing human APP751 assessed as reduction in amyloid beta 42 production after 16 to 18 hrs by sandwich ELISA
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 450.45, ALogP 4.53, HBA 8, HBD 1, PSA 77.33, QED 0.48
Compound (SMILES): O=C1CCc2cc(N3CC[C@](O)(C(=O)NCc4cc(F)ccc4Cl)C3=O)ccc2N1
InChIKey: LLAQZXVXXJPFCA-NRFANRHFSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant human N-terminal His-tagged MetAP2 (2 to 478 residues) using Met-Ala-Ser as substrate and MnCl2 as co-facor preincubated for 15 mins followed by substrate addition and measured after 45 mins by AAO/horse radish peroxidase enzyme coupled assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 431.85, ALogP 2.15, HBA 4, HBD 3, PSA 98.74, QED 0.65
Compound (SMILES): CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CCCCN)C(=O)NCCOCCOCCOCCC(=O)N[C@@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(N)=O
InChIKey: AMWQUUGDORCJJV-JPCIKEPFSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to CXCR4 (unknown origin) expressed in CHO cells measured after 40 mins by 12G5 antibody competition assay
Measurement: IC50 = 737 nM (pChEMBL 6.130000114440918)
Descriptors: MW 2399.82
Compound (SMILES): CC(=O)N1CC[C@H]2c3ccc(O)cc3OC[C@]21C
InChIKey: BPPATMDHVHEJIF-GXTWGEPZSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human recombinant 5-HT2B receptor stably expressed in HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 247.29, ALogP 1.88, HBA 3, HBD 1, PSA 49.77, QED 0.76
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1csc2ccccc12)C(=O)N[C@@H](CCS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)(C)C)C(C)C
InChIKey: HKJYLCMJNFGNEA-ZOWAUANXSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 5.26 nM (pChEMBL 8.279999732971191)
Descriptors: MW 2479
Compound (SMILES): Cc1cccc(C(=O)NNS(=O)(=O)c2ccccc2)c1
InChIKey: LJXJTYJWLJNBDI-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 290.34, ALogP 1.62, HBA 3, HBD 2, PSA 75.27, QED 0.84
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1CCc1ccccn1
InChIKey: WOQWCIZJPNZCIF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST tagged human recombinant EHMT2 (785 to 1210 residues) expressed in baculovirus infected Sf9 insect cells assessed as reduction in conversion of SAH to AMP using histone H3 as substrate and SAH as cosubstrate incubated for 30 mins by AMP Glo detection assay
Measurement: IC50 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 489.67, ALogP 3.47, HBA 8, HBD 1, PSA 69.65, QED 0.54
Compound (SMILES): CO[C@@H]1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3nc(N)n[nH]3)CC2)C1
InChIKey: CWVKUWZSIMMEOV-DLBZAZTESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG by fluorescence polarization assay
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 390.92, ALogP 2.34, HBA 6, HBD 2, PSA 83.3, QED 0.81
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(-c3ccc(Cl)c(C)c3)n2)n(C2CCCCC2)n1
InChIKey: SDYACSNIJCNOEN-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of human GIRK1/2 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 712 nM (pChEMBL 6.150000095367432)
Descriptors: MW 413.91, ALogP 3.95, HBA 7, HBD 1, PSA 90.52, QED 0.68
Compound (SMILES): CCCN(c1cncnc1)[C@@H]1Cc2ccc(C(=O)Nc3cc(-n4cnc(C)c4)cc(C(F)(F)F)c3)cc2C1
InChIKey: DADUZDKFVWUYOP-RUZDIDTESA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of GST-tagged recombinant human DDR1 (440 to 876 amino acids) expressed in baculovirus using fluorescein-poly GAT as substrate after 1 hr by FRET-based LanthaScreen Eu kinase binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 520.56, ALogP 5.63, HBA 6, HBD 1, PSA 75.94, QED 0.34
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)c1cccnc1
InChIKey: BNAZYGXWPOFSKF-DMTNHVFBSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 767.75, ALogP 2.47, HBA 12, HBD 6, PSA 281.07, QED 0.03
Compound (SMILES): CNC(=O)Nc1cc(Oc2cncc(OC)c2)c([C@@H]2COCC[C@@H]2O)cn1
InChIKey: AWJLMQBGAXWQAK-GJZGRUSLSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 5 mM glucose as substrate in presence of NAD+ by glucose 6-phosphate dehydrogenase coupled assay
Measurement: EC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 374.4, ALogP 1.89, HBA 7, HBD 3, PSA 114.83, QED 0.73
Compound (SMILES): NC(=O)C[C@H]1COCc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: ABQVVHVLSBJBNE-AWEZNQCLSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone to human mineralocorticoid receptor LBD by radiometric binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 399.38, ALogP 1.58, HBA 5, HBD 2, PSA 110.96, QED 0.81
Compound (SMILES): CN1CCCc2c1nc(N1CCC3(CC1)C(=O)N(CC(F)(F)F)c1cc(F)cc(F)c13)[nH]c2=O
InChIKey: ZBQDZIKGERQLAW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS SAM-PARP domain (1024 to 1327 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 483.44, ALogP 2.88, HBA 5, HBD 1, PSA 72.54, QED 0.67
Compound (SMILES): C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(C5CCC5)c(NC5(C)CC5)nc34)[nH]c21
InChIKey: XIXPZKIRXUHXDD-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues preincubated for 30 mins followed by biotinylated BAD addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 403.49, ALogP 3.89, HBA 5, HBD 3, PSA 91.81, QED 0.62
Compound (SMILES): CCC(CC)O[C@@H]1C=C(S(C)(=O)=O)C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: QVLHKCMHJQQIEI-BFHYXJOUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus (A/WSN/1933(H1N1)) neuraminidase using MUNANA as fluorogenic substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by fluorometric assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 360.48, ALogP 0.25, HBA 5, HBD 4, PSA 134.37, QED 0.38
Compound (SMILES): COc1cc(NC(=O)NCc2cccnc2)ccc1Nc1ncc(Cl)c(Nc2cc(OC)c(OC)c(OC)c2)n1
InChIKey: RPOCMYDVMODEDI-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human N-terminal His-tagged ALK expressed in baculovirus expression system using polyGlu4:Tyr peptide as substrate incubated for 1 hr by kinase-Glo plus assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 566.02, ALogP 5.37, HBA 10, HBD 4, PSA 140.78, QED 0.19
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Oc3ncnc4[nH]cc(-c5ccccc5)c34)c(F)c2)c(=O)c2cc(C3CC3)ccc2n1C
InChIKey: QTMDWYUZLHXCCY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant AXL incubated for 1 to 1.5 hrs by FRET based Z'-Lyte kinase assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 559.6, ALogP 6.85, HBA 6, HBD 2, PSA 101.9, QED 0.23
Compound (SMILES): CC(C)=CCc1cc(/C=C/C(=O)O)ccc1OC(=O)Cc1cccc2ccccc12
InChIKey: PQDDLPYXRPBFHH-NTCAYCPXSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 400.47, ALogP 5.59, HBA 3, HBD 1, PSA 63.6, QED 0.24
Compound (SMILES): CCOC(=O)c1[nH]c2cc(Cl)ccc2c1/C=C/C(=O)NCCc1ccccc1
InChIKey: USRKRKRKWWXMRO-ZHACJKMWSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human recombinant N-terminal His6-tagged 15-LOX1 expressed in Escherichia coli BL21(DE3) using linoleic acid as substrate preincubated for 10 mins followed by substrate addition by UV absorption analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 396.87, ALogP 4.37, HBA 3, HBD 2, PSA 71.19, QED 0.46
Compound (SMILES): O=C1Nc2cccc(n2)-c2nncn2CCCOc2ccccc21
InChIKey: ZWAJXTZDBJPROT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using myelin basic protein substrate pre-incubated for 20 mins before [33P]-ATP addition and measured after 2 hrs by filter-binding method
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 321.34, ALogP 2.37, HBA 6, HBD 1, PSA 81.93, QED 0.69
Compound (SMILES): O=c1[nH]cnc2c1ncn2CCC[S+]([O-])CP(=O)([O-])[O-].[Na+].[Na+]
InChIKey: JOMRDAZTCLALNB-UHFFFAOYSA-L
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using Prib-PP as substrate by Hanes-plot based method
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 320.27, ALogP -0.61, HBA 6, HBD 3, PSA 144.16, QED 0.48
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(N(S(=O)(=O)c4ccccc4)S(=O)(=O)c4ccccc4)cc3)cc1)CC2
InChIKey: HPMYXWRALVVIDV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells assessed as increase in calcein-AM accumulation after 30 mins by calcein-AM dye based fluorescence assay
Measurement: EC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 654.81, ALogP 6.51, HBA 7, HBD 0, PSA 93.22, QED 0.17
Compound (SMILES): CC1(C)CC(=O)N(CC(=O)N2CCC(N3N=C(c4ccc(F)c(F)c4)[C@H]4CC=CC[C@H]4C3=O)CC2)C(=O)C1
InChIKey: SGQDGCCYONAELD-VQTJNVASSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 (565 to 918 residues) expressed in Escherichia coli BL21 (DE3) using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based
Measurement: Ki > 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 526.58, ALogP 3.26, HBA 5, HBD 0, PSA 90.36, QED 0.45
Compound (SMILES): CNC(=O)c1c(-c2ccccn2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12
InChIKey: OLJXUPJOUSFYSX-LBPRGKRZSA-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 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 442.46, ALogP 3.21, HBA 8, HBD 3, PSA 142.5, QED 0.43
Compound (SMILES): CC(O)c1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: TVOCSXIMZVTDKB-LBGUGVGYSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 390.38, ALogP -2.7, HBA 12, HBD 5, PSA 208.93, QED 0.35
Compound (SMILES): NC(CN1CCN(c2cnccn2)CC1)c1ccc(F)cc1
InChIKey: QUGKQTWZURQUFO-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.37, ALogP 1.44, HBA 5, HBD 1, PSA 58.28, QED 0.93
Compound (SMILES): O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2c1CCS2
InChIKey: CZWWWHJRZSIMNQ-VOGSPBGVSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Inhibition of PB2 in Influenza A virus (A/Weiss/1943(H1N1)) infected in MDCK cells assessed as reduction in virus induced cell death after 5 days by CCK-8 assay
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 439.52, ALogP 4.11, HBA 6, HBD 3, PSA 103.79, QED 0.53
Compound (SMILES): Cc1ccc(NCc2ccnn2-c2nnc(N3CCC(C(=O)Nc4cnccc4C)CC3)s2)nc1
InChIKey: KBUHQQYSJQKOBA-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated with cells followed by SAG addition measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 489.61, ALogP 3.6, HBA 10, HBD 2, PSA 113.75, QED 0.4
Compound (SMILES): COc1ccc(NC(=O)c2ccc(N3CCCC3=O)cc2)c(C(=O)Nc2ccc(Cl)cc2)c1
InChIKey: PXENBYVNULGHOC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using S-2222 as substrate preincubated for 30 mins followed by substrate addition and measured for 20 mins
Measurement: IC50 = 653 nM (pChEMBL 6.179999828338623)
Descriptors: MW 463.92, ALogP 4.98, HBA 4, HBD 2, PSA 87.74, QED 0.54
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1cc(N2CCC[C@H](C(=O)NCc3ccc(OC(F)(F)F)cc3)C2)ccn1
InChIKey: YUFYDDHGCLTQIH-MHZLTWQESA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of recombinant human N-terminal GST-tagged ROS1 (catalytic domain 1883 - 2347 residues) expressed in baculovirus system assessed as decrease in substrate phosphorylation using TK peptide as substrate preincubated with enzyme for 30 mins followed by substrate addition by HTRF method
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 681.8, ALogP 5.48, HBA 9, HBD 2, PSA 85.44, QED 0.29
Compound (SMILES): Cn1c(Sc2c(F)cc(C(=O)NO)cc2F)nnc1-c1ncccc1F
InChIKey: ISRCGOUXRYSTNI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 insect cells pretreated with compound followed by Fluor de Lys deacetylase substrate addition by fluorescence method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 381.34, ALogP 2.56, HBA 7, HBD 2, PSA 92.93, QED 0.53
Compound (SMILES): O=C1NCCc2c(Br)cccc21
InChIKey: LYXUIQHDUVHEMZ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR21
Assay: Inhibition of full length human His-SUMO-tagged PARP11 expressed in Escherichia coli BL21 assessed as reduction in MARylation of His6-tagged SRPK2 substrate after 60 mins in presence of NAD+ by chemifluorescence assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 226.07, ALogP 1.74, HBA 1, HBD 1, PSA 29.1, QED 0.72
Compound (SMILES): O=C1c2cccc3cccc(c23)N1CCCCCCN1CCN(c2ncccn2)CC1
InChIKey: VJGYBRVHAUSTAR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from recombinant human D2L receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 415.54, ALogP 3.97, HBA 5, HBD 0, PSA 52.57, QED 0.52
Compound (SMILES): C=CC(=O)N1CCN(c2ccc(Cl)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1
InChIKey: MJIDTPJXUZUOJN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed in baculovirus expression system in presence of 6 uM ATP by HTRF assay
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 460.92, ALogP 3.22, HBA 4, HBD 2, PSA 85.51, QED 0.46
Compound (SMILES): CSc1nnc2ccc(N3CCC(c4ccc(OCCN5CCN(C)C(=O)[C@H]5C)cc4)CC3)nn12
InChIKey: KTXYHHWRRROJQB-GOSISDBHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 tandem domain (44 to 460 residues) (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 495.65, ALogP 2.77, HBA 9, HBD 0, PSA 79.1, QED 0.46
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3nc4cc(O)c(O)cc4s3)C2)cc1
InChIKey: HNQXTDCRRCNFSF-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of N-terminal hexa-histidine tagged Zika virus NS2B/NS3 protease expressed in Escherichia coli BL21-Gold (DE3) using fluorogenic AMC-substituted peptide boc-GRR-7-amino-4-methylcoumarin measured every 30 secs for 10 mins by fluorometric assay
Measurement: IC50 = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 447.54, ALogP 3.06, HBA 7, HBD 3, PSA 119.83, QED 0.53
Compound (SMILES): COc1ccc2cc(Cn3ccc(=O)c(O)c3C)c(=O)oc2c1
InChIKey: MMTHOBSLUHHGCX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells incubated for 15 mins with substrate p-Tyramine by fluorescence assay
Measurement: IC50 = 91.9 nM (pChEMBL 7.039999961853027)
Descriptors: MW 313.31, ALogP 2.03, HBA 6, HBD 1, PSA 81.67, QED 0.75
Compound (SMILES): c1ccc(CCCN2CCC(Nc3nc(N4CCN(c5ccccc5)CC4)nc4ccccc34)CC2)cc1
InChIKey: BCPIMHRORICBDU-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of recombinant human DNMT1 using biotinylated DNA duplex as substrate measured after 2 hrs in presence of Adomet/[methyl-3H]Adomet by topcount method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 506.7, ALogP 5.47, HBA 6, HBD 1, PSA 47.53, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(C[Se]c2ccc(NC(=O)CN3C(=O)NC4(CCCCC4)C3=O)cc2)cc1
InChIKey: FHBDNRMYKOVBPS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 63.6 nM (pChEMBL 7.199999809265137)
Descriptors: MW 549.51
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCC#Cc2ccc(F)cc2)CC1
InChIKey: SOPRISPDLYSDTL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Kd = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 371.88, ALogP 4.59, HBA 2, HBD 1, PSA 23.47, QED 0.63
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(Cc3cccc([N+](=O)[O-])c3)nn2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: YZZKFHVPCJVMPM-YTFSRNRJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) Neuraminidase N1 preincubated for 10 mins followed by MUNANA substrate addition and measured after 40 mins by fluorescence method
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 499.57, ALogP 1.59, HBA 9, HBD 3, PSA 167.3, QED 0.31
Compound (SMILES): Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@H]3N)c(C#N)cc2C(N)=O)c1
InChIKey: XAMCCSYNPOEISO-IAGOWNOFSA-N
Target: Tyrosine-protein kinase Fer (SINGLE PROTEIN), Homo sapiens
UniProt: P16591
Assay: Inhibition of recombinant N-terminal His-tagged human FER (SH2 domain to C-terminal) expressed in Escherichia coli assessed as decrease in FL-Peptide22 substrate phosphorylation incubated for 90 mins
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 364.45, ALogP 2.79, HBA 6, HBD 4, PSA 129.85, QED 0.65
Compound (SMILES): Cc1ccc(/N=C2/NC(=O)/C(=C3/C(=O)Nc4ccc(I)cc43)S2)cc1Cl
InChIKey: VQAAUHHAHNBKHU-PFONDFGASA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant human full-length JNK3 using ATF2 as substrate measured after 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 495.73, ALogP 4.47, HBA 4, HBD 2, PSA 70.56, QED 0.45
Compound (SMILES): CC(=O)Oc1ccc(Cn2cnc(F)c2)c2cccnc12
InChIKey: DRKSMDCXYZRRGL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotin labelled NeC: SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by alpha screen assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 285.28, ALogP 2.54, HBA 5, HBD 0, PSA 57.01, QED 0.55
Compound (SMILES): Cc1cccc2c(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)ncnc12
InChIKey: ALRANRPSROSEJQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of His-tagged MAP2K5 activated N-terminal GST-tagged recombinant human ERK5 (1 to 398 residues) expressed in Escherichia coli using biotin-Ahx-PPGDYSTTPGGTLFSTTPGGTRI peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 415.42, ALogP 4.86, HBA 4, HBD 0, PSA 55.32, QED 0.61
Compound (SMILES): Cc1ccc(CN2CCN(c3cn[nH]c(=O)c3Cl)CC2=O)cc1
InChIKey: JCXHKIUEDZPRRQ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of rosiglitazone-activated human TRPC5 channel expressed in HEK293 cells assessed as reduction in Ca2+ current measured at +80 mV with holding potential of -60 mV by Q-patch clamp assay
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 332.79, ALogP 1.58, HBA 4, HBD 1, PSA 69.3, QED 0.93
Compound (SMILES): C#CCSc1nc(Sc2nccs2)c(C#N)c(-c2ccc(Cl)cc2)n1
InChIKey: RZWYLWWXGROEFD-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to N-terminal His6-tagged recombinant human DCN1 expressed in Escherichia coli BL21-AI assessed as reduction in DCN1-FAM-labelled N-terminal acetylated UBE2M (1 to 12 residues) protein-protein interaction after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 36.59 nM (pChEMBL 7.440000057220459)
Descriptors: MW 400.94, ALogP 5, HBA 7, HBD 0, PSA 62.46, QED 0.26
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCc3c(sc4ncnc(Nc5cccc(Cl)c5)c34)C2)cc1
InChIKey: LCQOEVFUQXNYGY-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human MNK1 using CREBtide substrate by gamma-[32P]-ATP competitive inhibition assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 487.01, ALogP 4.84, HBA 7, HBD 1, PSA 84.42, QED 0.43
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)Nc3ccccc3)c2)ncn1
InChIKey: UKXUGEGAMIKFRN-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 320.35, ALogP 2.98, HBA 5, HBD 2, PSA 90.13, QED 0.75
Compound (SMILES): CC(C)Nc1nc(CN)ncc1OC(C)C
InChIKey: QOTDWHUVMACREX-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 224.31, ALogP 1.54, HBA 5, HBD 2, PSA 73.06, QED 0.79
Compound (SMILES): Cc1cncc(Nc2cc(NC3CCN(c4ccc(C#N)cn4)CC3)c(C(N)=O)cn2)n1
InChIKey: RTQDAHIOCNGMNZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 assessed as reduction in phosphorylation of Biotin-Lyn-Substrate-2 after 1 hr in presence of ATP by ELISA
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 429.49, ALogP 2.37, HBA 9, HBD 3, PSA 145.74, QED 0.54
Compound (SMILES): COc1cccc2nc(C(=O)N(CCN(C)C)[C@@H]3CS(=O)(=O)c4c3ccc(C(F)(F)F)c4F)c(-c3ccc(F)c(C)c3)n12
InChIKey: TVWOGVAYXUGIRP-OAQYLSRUSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of human CENP-E motor domain assessed as ADP levels preincubated with protein motor domain/microtubule for 60 mins followed by ATP addition measured after 20 mins by ADPglo assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 622.62, ALogP 5.15, HBA 7, HBD 0, PSA 84.22, QED 0.27
Compound (SMILES): Cc1cc(C[N+](C)(C)CC#CCOC2=NOCC2)ccc1/N=N/c1ccc(C[N+](C)(C)CC#CCOC2=NOCC2)cc1.[Br-].[Br-]
InChIKey: PHHDJUCTVRTJND-KGNAMTJXSA-L
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in HEK293T cells co-expressing Galpha subunit and PLC-beta3 by split luciferase complementation assay
Measurement: IC50 = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 586.74, ALogP 5.07, HBA 8, HBD 0, PSA 86.36, QED 0.22
Compound (SMILES): Nc1nc2[nH]cc(Cc3ccc(C(=O)Nc4cccc(C(=O)O)c4)cc3)c2c(=O)[nH]1
InChIKey: JNRSKWXVEYVQFX-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Cryptosporidium hominis
UniProt: A0A0S4TER9
Assay: Inhibition of recombinant Cryptosporidium hominis TS-DHFR expresssed in Escherichia coli PA414 using dUMP and 5,10-methylenetetrahydrofolate as substrate by spectrometry
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 403.4, ALogP 2.37, HBA 5, HBD 5, PSA 153.96, QED 0.34
Compound (SMILES): COc1ncc(-c2cccc(Cl)c2-c2cc3cnc(N)nc3nc2N2C[C@@H]3[C@@H](N)[C@@H]3C2)cc1F
InChIKey: FNLUSGXVZGXSSY-IGOJGBNBSA-N
Target: Biotin carboxylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: P37798
Assay: Inhibition of recombinant N-terminal His-tagged Pseudomonas aeruginosa PAO1 biotin carboxylase expressed in Escherichia coli Rosetta(DE3) pLysS cells using biotin as substrate by spectroscopic analysis
Measurement: IC50 <= 15 nM (pChEMBL 7.823999881744385)
Descriptors: MW 477.93, ALogP 3.53, HBA 8, HBD 2, PSA 116.07, QED 0.46
Compound (SMILES): CCn1ccc2cc(C3CC(c4c(-c5ccccc5)c5cc(Cl)ccc5[nH]c4=O)=NN3C(=O)CCC(=O)O)ccc21
InChIKey: SBYCUCXKJNPWMS-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of biotinylated BRC4 peptide binding to His-tagged human RAD51 expressed in Escherichia coli Rosetta(DE3) pLysS cells assessed as BRC4-RAD51 protein -protein interaction by competitive ELISA
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 567.05, ALogP 6.37, HBA 5, HBD 2, PSA 107.76, QED 0.24
Compound (SMILES): CS(=O)(=O)c1cc(-c2cccnc2)cc(S(=O)(=O)c2ccc(CN)s2)c1.Cl.Cl
InChIKey: IAHZBAGMZRBYSF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in yeast incubated for 1 hr by luminescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.53, ALogP 2.51, HBA 7, HBD 1, PSA 107.19, QED 0.69
Compound (SMILES): COC(=O)c1ccc2nc(-c3nc[nH]c3C)c(NCCN3CCOCC3)n2c1
InChIKey: QHUTYZUGNYJCEG-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 79200 nM (pChEMBL 4.099999904632568)
Descriptors: MW 384.44, ALogP 1.56, HBA 8, HBD 2, PSA 96.78, QED 0.62
Compound (SMILES): NS(=O)(=O)CCNC(=O)/C(Cc1ccccc1)=N/OCc1ccccc1
InChIKey: SSXSONMYXMTUAR-HEHNFIMWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki = 60.1 nM (pChEMBL 7.21999979019165)
Descriptors: MW 375.45, ALogP 1.21, HBA 5, HBD 2, PSA 110.85, QED 0.51
Compound (SMILES): CC1=C(C(=O)Nc2cccc(C)c2)C(c2ccco2)C2=C(CCCC2=O)N1
InChIKey: LVGNCHBAIBJZCL-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at human FFA3 receptor stably expressed in Flp-In T-Rex HEK293 cell membrane assessed as stimulation of [35S]-GTPgammaS binding measured after 1 hr in presence of GDP by liquid scintillation spectrometry
Measurement: EC50 = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 362.43, ALogP 4.19, HBA 4, HBD 2, PSA 71.34, QED 0.86
Compound (SMILES): O=C(NO)c1cc(F)c(Cn2nnc(-c3ncccn3)n2)c(F)c1
InChIKey: IAJVLFQKWJCAML-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 insect cells pretreated with compound followed by Fluor de Lys deacetylase substrate addition by fluorescence method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 333.26, ALogP 0.58, HBA 8, HBD 2, PSA 118.71, QED 0.53
Compound (SMILES): O=C(NCCCCCCCn1cc(-c2cccnc2)nn1)c1ccccc1-n1cc(CN2CCCCC2)nn1
InChIKey: CAGNIRFOEPUSHK-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q99KQ4
Assay: Inhibition of recombinant mouse wild-type NAMPT expressed in bacterial expression system using PRPP as substrate in presence of mouse NMNAT-3 measured for 1 hr by fluorescence assay
Measurement: IC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 527.68, ALogP 4.29, HBA 9, HBD 1, PSA 106.65, QED 0.26
Compound (SMILES): Oc1c(C(c2ccc(Cl)cc2)N2CCOCC2)cc(Cl)c2cccnc12
InChIKey: DCTAYAHGXNQCJD-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 389.28, ALogP 4.67, HBA 4, HBD 1, PSA 45.59, QED 0.71
Compound (SMILES): COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(OC)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIKey: ZWZRMEHPDVKINW-ZRCCSVPJSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: Binding affinity to recombinant human N-terminal His-tagged Nur77 LBD (367 to 598 residues) expressed in Escherichia coli BL21(DE3) incubated for 30 secs by fluorescence quenching assay
Measurement: Kd = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 478.67, ALogP 6.87, HBA 4, HBD 0, PSA 52.6, QED 0.41
Compound (SMILES): Cn1c(=O)[nH]c2cccc(Oc3cc(Cl)cc(C#N)c3)c21
InChIKey: HOBUPBKXAJVBGV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 reverse transcriptase in HIV1 infected HEK293T cells harboring luciferase gene assessed as reduction in viral infection after 48 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 299.72, ALogP 3.18, HBA 4, HBD 1, PSA 70.81, QED 0.79
Compound (SMILES): CC(C)c1cc2c(c(O)c1O)[C@@]1(C(=O)NCCCn3ccnc3)CCCC(C)(C)[C@@H]1CC2
InChIKey: UZJHEOLYFSEVCJ-RXFWQSSRSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) using GPP and IPP as substrate preincubated for 30 mins followed by substrate addition by continuous spectrophotometric assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 439.6, ALogP 4.63, HBA 5, HBD 3, PSA 87.38, QED 0.45
Compound (SMILES): Cc1cc(C(c2ccc(O)cc2)c2ccc(O)cc2)sc1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: BNVBUQDHZMGUKI-IBGZPJMESA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity at C3a receptor in human MDM cells assessed as inhibition of C3a-induced intracellular calcium release preincubated for 30 mins followed by C3a addition and measured at 1 sec interval for => 200 secs by Fluo-3 AM dye-based FLIPR assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 496.59, ALogP 3.09, HBA 6, HBD 7, PSA 168.76, QED 0.13
Compound (SMILES): Cc1cc(CN2CCn3c(nc4c3c(=O)n(C)c(=O)n4C)C2)n(C)n1
InChIKey: DKVXOVRMMQRGLB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells 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 343.39, ALogP -0.51, HBA 9, HBD 0, PSA 82.88, QED 0.63
Compound (SMILES): C[N+](C)(CC#CCOC1=NOCC1)Cc1ccc(/N=N\c2ccc(C[N+](C)(C)CC#CCOC3=NOCC3)cc2)cc1.[Br-].[Br-]
InChIKey: QJYWXGKXIXICDG-WXHQCUIZSA-L
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in HEK293T cells co-expressing Galpha subunit and PLC-beta3 by split luciferase complementation assay
Measurement: IC50 = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 572.71, ALogP 4.76, HBA 8, HBD 0, PSA 86.36, QED 0.23