lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1cccnc1)n1c(-c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)nc2ccccc21
InChIKey: NHFKFDFBAAUKLM-UHFFFAOYSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH in presence of radiolabelled substrates and acetyl-coA by enzyme coupled FabD/FabH assay system
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 459.48, ALogP 5.78, HBA 6, HBD 0, PSA 65.6, QED 0.34
Compound (SMILES): Cl.Cl.N=C(N)N1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(O)cc3)cc2)CC1
InChIKey: KMOYEZTUANDJGI-YOYNBWDYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 456.59, ALogP 4.14, HBA 4, HBD 4, PSA 96.81, QED 0.24
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](Cc2ccc(OCCN)cc2)NC(=O)[C@@H]2CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1OC
InChIKey: HFXZGMJKSPGKIR-WICGTENFSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1587.74
Compound (SMILES): O=C(CCCCc1nn[nH]n1)N1CCc2nc(NC3Cc4ccccc4C3)ncc2C1
InChIKey: CGMBIPBCZVJNAB-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant full length human C-terminal His-tagged autotaxin expressed in human 293E cells assessed as choline release using lysophosphatidylcholine as substrate after 1 hr by Amplex red fluorescence assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 418.51, ALogP 1.87, HBA 7, HBD 2, PSA 112.58, QED 0.56
Compound (SMILES): N#CN1C[C@H]2CCN(C(=O)c3cc(-c4ccccc4)no3)[C@H]2C1
InChIKey: CMMRNABFYAATQI-HIFRSBDPSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Kinetic Assay: USP30 biochemical fluorescence intensity IC50 assay Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 308.34, ALogP 1.97, HBA 5, HBD 0, PSA 73.37, QED 0.79
Compound (SMILES): O=C(c1ccccc1)N1CCN(CC(O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)CC1
InChIKey: YNKKMJRVRSSQJC-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: Binding affinity to recombinant Plasmodium falciparum Hsp90 expressed in Escherichia coli BL21(DE3) pLysS by microscale thermophoresis assay
Measurement: Kd = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 482.41, ALogP 4.92, HBA 4, HBD 1, PSA 48.71, QED 0.44
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccccc3n2C(=O)c2cccc(C)c2)cc1
InChIKey: XPFFDEVTLHHLBT-UHFFFAOYSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH in presence of radiolabelled substrates and acetyl-coA by enzyme coupled FabD/FabH assay system
Measurement: IC50 = 33170 nM (pChEMBL 4.480000019073486)
Descriptors: MW 468.56, ALogP 6.86, HBA 5, HBD 0, PSA 52.71, QED 0.28
Compound (SMILES): O=C(/C=C/Cn1ccnc1)N1CCCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc21
InChIKey: GMGHMRMXKSVYKO-HNQUOIGGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation in EGF-stimulated human KB cells preincubated for 1 hr followed by EGF stimulation measured after 6 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.92, ALogP 4.73, HBA 7, HBD 1, PSA 85.17, QED 0.42
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)[C@@H](C)O)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](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: XDQBUBAUMVFYDD-XIBUDJTISA-N
Target: Dickkopf WNT-signaling pathway inhibitor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6I0Z0
Assay: Inhibition of biotin-labeled rat recombinant DKK1 assessed as reduction in DKK1 interaction with LRP-6/Fc incubated overnight by chemiluminescence based Alpha-screen assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 4395.88
Compound (SMILES): COc1ccc(CNC(=O)c2sc3nc(C)cc(C)c3c2C)cc1
InChIKey: LHDLEJYJYBVLGL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of Gqi5-fused human M4 AChR assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 340.45, ALogP 4.16, HBA 4, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(-c4c[nH]c5ccccc45)ncn3)c2)cc1
InChIKey: MJJJRRMQCUUKEO-IZZDOVSWSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of PI5P4Kalpha (unknown origin) incubated for 15 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 531.62, ALogP 5.68, HBA 6, HBD 4, PSA 115.04, QED 0.18
Compound (SMILES): CCSC(=O)NCCCC(=O)NCCc1ccccc1
InChIKey: HOKTTZBYRPGVCY-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human HDAC2 expressed in baculovirus expression system using fluorogenic peptide RHKK(Ac) as substrate by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 294.42, ALogP 2.59, HBA 3, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): OC(c1ccccc1)c1cnc2scc(-c3ccc(Br)cc3)n12
InChIKey: OGMJVIXHCYJMBC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant full-length N-terminal His-tagged human IDO1 (1 to 403 residues) expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 1094 nM (pChEMBL 5.960000038146973)
Descriptors: MW 385.29, ALogP 4.91, HBA 4, HBD 1, PSA 37.53, QED 0.54
Compound (SMILES): COC1CC(Nc2nc(-c3ccncc3)nc3cnccc23)C1
InChIKey: HGHQVNSLNJYMGG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 307.36, ALogP 2.68, HBA 6, HBD 1, PSA 72.82, QED 0.8
Compound (SMILES): Cn1cnc2ccc(N(CC#Cc3cccnc3)c3c(Cl)cccc3Cl)cc2c1=O
InChIKey: NMEYILGXUOUOPQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human DOTL1 (2 to 416 residues)-mediated methylation of nucleosome preincubated for 30 mins followed by addition of S-[methyl-3H-] adenosyl-L-methionine and nucleosome measured after 180 mins by scintillation proximity assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 435.31, ALogP 4.83, HBA 5, HBD 0, PSA 51.02, QED 0.43
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2)CC1)c1ccc(-c2ccsc2)cc1
InChIKey: BTQXZESHJSOQFU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of 2,3-dimethoxy-5-[125I]-iodo-N-[9-benzyl-9-azabicyclo[3.3.1]nonan-3beta-yl]benzamide from human dopamine D3 receptor expressed in HEK293 cells measured after 60 mins by gamma counting analysis
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 454.04, ALogP 5.4, HBA 4, HBD 1, PSA 35.58, QED 0.46
Compound (SMILES): N#Cc1ccc(OCCOc2cccc(-n3ccnc3C3CC3)c2)c(Cl)c1
InChIKey: MNEOWBDGBJBREB-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of recombinant human ICMT expressed in baculovirus infected Sf9 insect cells using SAM as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by MTase-Glo assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 379.85, ALogP 4.73, HBA 5, HBD 0, PSA 60.07, QED 0.56
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc4c(c3)CCN(C)C4=O)c2)CC1
InChIKey: KPOMAEBWHRSXCL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [32P]S1P from recombinant human S1PR2 expressed in commercial cell membranes incubated for 60 mins by scintillation counting method
Measurement: IC50 = 73.3 nM (pChEMBL 7.130000114440918)
Descriptors: MW 589.71, ALogP 7.22, HBA 5, HBD 2, PSA 91.34, QED 0.27
Compound (SMILES): Cc1ccc(-c2csc(Cn3nc(CC(=O)O)c4ccccc4c3=O)n2)cc1
InChIKey: AAZUDPJIKJRORR-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Binding affinity to AKT PH-domain (unknown origin) at 0.01 to 50 uM by SPR spectroscopy
Measurement: Kd = 51600 nM (pChEMBL 4.289999961853027)
Descriptors: MW 391.45, ALogP 3.5, HBA 6, HBD 1, PSA 85.08, QED 0.56
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)[C@H]3C[C@@H](Cl)C3)c2)[nH]1
InChIKey: UNPCCYFJMCHROL-OKILXGFUSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) using ATF-2 as substrate after 1 hr by ELISA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 416.91, ALogP 4.96, HBA 4, HBD 2, PSA 70.67, QED 0.46
Compound (SMILES): CCCNC(=O)c1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3)n1)CCCC2
InChIKey: LPXZESVKBXLGGO-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of His-tagged p97 (unknown origin) in presence of ATP and PNP by UV-transparent microplate assay
Measurement: Ki = 40.8 nM (pChEMBL 7.389999866485596)
Descriptors: MW 453.59, ALogP 5.36, HBA 5, HBD 2, PSA 71.84, QED 0.4
Compound (SMILES): C[C@@]1(O)CCC[C@H]1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIKey: QIEKHLDZKRQLLN-FOIQADDNSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK1/Cyclin A2 (unknown origin)
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 471.53, ALogP 2.04, HBA 8, HBD 2, PSA 117.42, QED 0.69
Compound (SMILES): COc1ccccc1NS(=O)(=O)/C=C/c1ccccc1Cl
InChIKey: MOHYYJDNHHNHNL-ZHACJKMWSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of ED-tagged Nrf2 in human U2OS cells co-expressing Keap1 assessed as induction of NRF2 translocation to nucleus after 6 hrs by beta-galactosidase based chemiluminescent assay
Measurement: EC50 = 6350 nM (pChEMBL 5.199999809265137)
Descriptors: MW 323.8, ALogP 3.76, HBA 3, HBD 1, PSA 55.4, QED 0.91
Compound (SMILES): Cc1c(N2CCN(Cc3cccc(F)c3F)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: VZUOOFHEWGWVQR-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 = 10 nM (pChEMBL 8)
Descriptors: MW 581.61, ALogP 3.95, HBA 7, HBD 1, PSA 76.5, QED 0.32
Compound (SMILES): O=C(CC(=O)Nc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1)Nc1cccc(F)c1
InChIKey: OLZDZYHEIBZXCI-CSKARUKUSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild-type His-tagged c-KIT (unknown origin) expressed in baculovirus infected sf9 cells pre-incubated for 60 mins followed by ATP addition and measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 415.43, ALogP 4.23, HBA 4, HBD 3, PSA 99.77, QED 0.41
Compound (SMILES): COc1cccc(Cn2c3ccc(-c4cccc(C(=N)N)c4)cc3c3cc(-c4cccc(C(=N)N)c4)ccc32)c1
InChIKey: AYEZKKWKRGKLFW-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV2 NS2B-NS3 protease
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 523.64, ALogP 6.75, HBA 4, HBD 4, PSA 113.9, QED 0.14
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CN)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C)[C@@H](C)O
InChIKey: VGUFCQMUVOAEKF-GLYQEPKOSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1805.13
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1)c1cc(-c2ccnnc2)ccc1F
InChIKey: WYMCVPPNOFFNGE-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Biochemical activity-MetAP2 using Co
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 372.38, ALogP 1.91, HBA 5, HBD 2, PSA 101.05, QED 0.67
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: IOHOGXHXPXRTMS-YNCCKWTKSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 1629.85
Compound (SMILES): CN1CC/C=C/[C@H](OCCN2CC(F)(F)C2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@@](O)(C(=O)NS(=O)(=O)N(C)C)CC1=O
InChIKey: OCZBGAPIVMKKDK-HBUYLHAMSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of recombinant C-terminal His6x-tagged human Mcl-1 (171 to 327 residues) interaction with biotinylated human Bim (51 to 76 residues) incubated for 60 mins in presence of 0.05 nM biotin-Bim by HTRF assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 820.4, ALogP 4.09, HBA 9, HBD 2, PSA 131.96, QED 0.4
Compound (SMILES): CS(=O)(=O)c1cc(C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN3CCOCC3)CSc3ccccc3)c([N+](=O)[O-])c2)ccc1-c1ccc(F)cc1
InChIKey: SHBJYYFMMRJMMJ-HHHXNRCGSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of recombinant human N-terminal GST-tagged Bcl-xl (1 to 209 residues) expressed in Escherichia coli using HyLite Fluor 647-labeled BIM peptide as substrate incubated for 120 to 180 mins by TR-FRET assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 742.87, ALogP 5.22, HBA 11, HBD 2, PSA 165.02, QED 0.1
Compound (SMILES): COc1cc(NC(=O)Nc2ccc(CCc3nc4ccccc4n3C)cc2)cc(OC)c1
InChIKey: MZRGJZWOUZGECP-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 3575.6 nM (pChEMBL 5.449999809265137)
Descriptors: MW 430.51, ALogP 5.02, HBA 5, HBD 2, PSA 77.41, QED 0.43
Compound (SMILES): Cn1nccc1-c1coc(C(=O)NC2CNCCC2c2ccccc2)c1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: DJBLGIMFYZDPBB-LREBCSMRSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1 expressed in Escherichia coli using STK Substrate 2-biotin as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 709.6 nM (pChEMBL 6.150000095367432)
Descriptors: MW 350.42, ALogP 2.56, HBA 5, HBD 2, PSA 72.09, QED 0.76
Compound (SMILES): N#C/C(C(=O)N1CCCOC1)=C(/N)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: STZDFDNUBIIIHH-XFXZXTDPSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 334.29, ALogP 0.41, HBA 8, HBD 3, PSA 162.95, QED 0.24
Compound (SMILES): CC(C)C1(C)N=C(C2CCCCC2)c2ccc(Cl)cc2N(c2ccc(NCCN)cc2)C1=O
InChIKey: KKOMYSWUBQXJPO-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Antagonist activity at human PTHR1 expressed in CHOK1 cells co-expressing Gs/Gq assessed as reduction in human PTH (1 to 34 residues)-induced cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 467.06, ALogP 6.17, HBA 4, HBD 2, PSA 70.72, QED 0.53
Compound (SMILES): CO[C@H]1/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
InChIKey: JQNINBDKGLWYMU-GEAQBIRJSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of recombinant C-terminal His6x-tagged human Mcl-1 (171 to 327 residues) interaction with biotinylated human Bim (51 to 76 residues) incubated for 60 mins in presence of 0.05 nM biotin-Bim by HTRF assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 613.22, ALogP 5.9, HBA 6, HBD 1, PSA 84.94, QED 0.4
Compound (SMILES): O=C(NC(Cc1ccc(C(F)(F)F)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1)OCc1ccccc1
InChIKey: YUOUWWNFELEDNK-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A6G7
Assay: Inhibition of Escherichia coli C-terminal His6-tagged ClpP expressed Escherichia coli SG1146a using Suc-LY-AMC as substrate preincubated for 10 mins followed by substrate addition and measured over 1 hr by fluorescence assay
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 555.49, ALogP 7.85, HBA 5, HBD 1, PSA 73.86, QED 0.2
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCc3c(sc4ncnc(Nc5cccc(F)c5)c34)C2)cc1
InChIKey: UKPVHEKJHOLQFU-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 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 470.55, ALogP 4.33, HBA 7, HBD 1, PSA 84.42, QED 0.47
Compound (SMILES): CC(=O)N1CC(C)Sc2cc(S(=O)(=O)NCc3ccccc3)ccc21
InChIKey: IQRULRYIWLUUMG-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of P300 (unknown origin)
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 376.5, ALogP 3.01, HBA 4, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): O=C(CCc1csc(CCc2ccc(O)cc2)n1)NO
InChIKey: VIQPGKFFJURLGP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using fluorogenic HDAC substrate 3 pre-incubated for 30 mins followed by HDAC developer addition and measured after 15 mins by fluorogenic assay
Measurement: IC50 = 56.89 nM (pChEMBL 7.25)
Descriptors: MW 292.36, ALogP 2.07, HBA 5, HBD 3, PSA 82.45, QED 0.56
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(NC(=O)COc3ccc4c(=O)ccoc4c3)c2)cc1
InChIKey: CICZGTVNSVVRFC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human ROCK1 (17 to 535 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 444.44, ALogP 4.07, HBA 6, HBD 2, PSA 106.87, QED 0.45
Compound (SMILES): CN(C)[C@H](C(=O)Nc1nnc(N[C@@H]2CCN(c3cccnn3)C2)s1)c1cccc(OC(F)(F)F)c1
InChIKey: NBPVIHVBADJLHI-PBHICJAKSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human KGA (63 to 669 residues) preincubated for 15 mins using 50 mM glutamine as substrate by resorufin dye based assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 508.53, ALogP 3.16, HBA 10, HBD 2, PSA 108.4, QED 0.47
Compound (SMILES): CC(C)NC[C@H](O)COc1ccccc1CCCNC(=O)NCCCc1ccccc1OC[C@@H](O)CNC(C)C
InChIKey: LJWNNXVLKPPMLD-NSOVKSMOSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at beta2 adrenergic receptor (unknown origin) expressed in HEK293 cell assessed as inhibition of isoproterenol-induced cAMP production preincubated for 15 mins followed by isoproterenol addition and measured after 15 mins
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 558.76, ALogP 3.03, HBA 7, HBD 6, PSA 124.11, QED 0.14
Compound (SMILES): CNC(=O)c1ccc(Oc2cc(NC(=O)N3CCC(O)(CC(C)C)CC3)cc(C(F)(F)F)c2)cc1
InChIKey: DRJAOYFLMFUKIU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [32P]S1P from recombinant human S1PR2 expressed in commercial cell membranes incubated for 60 mins by scintillation counting method
Measurement: IC50 = 359.3 nM (pChEMBL 6.449999809265137)
Descriptors: MW 493.53, ALogP 5.26, HBA 4, HBD 3, PSA 90.9, QED 0.51
Compound (SMILES): COC(=O)c1ccc(-c2ccc(C(=O)c3cc(=O)n(O)c(=O)[nH]3)cc2)cc1
InChIKey: BAKOTOCTTHUGPD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H expressed in Escherichia coli JM109 using RNA/DNA duplex substrate HTS-1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 366.33, ALogP 1.46, HBA 7, HBD 2, PSA 118.46, QED 0.41
Compound (SMILES): CCc1c2c(nc3ccc(OC(=O)N4CCC(NC(=O)c5noc(-c6cc(C(C)C)c(O)cc6O)c5-c5ccc(CN6CCOCC6)cc5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIKey: NLEUNBAPHHUIIU-MPLRIKRWSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of recombinant human full length HSP90 alpha expressed in Escherichia coli cells after 1 hr by fluorescence polarization assay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 939.03, ALogP 6.72, HBA 15, HBD 4, PSA 219.02, QED 0.1
Compound (SMILES): COc1cnc(C(=O)Nc2cccc([C@]34CN(c5ncc(F)cn5)C[C@H]3CSC(N)=N4)c2)cn1
InChIKey: ULOIDZYMPRJOHF-RCDICMHDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: FRET Assay: Serial dilutions of test compounds are prepared as described above. Compounds are further diluted 20× in KH2PO4 buffer. Ten μL of each dilution is added to each well on row A to H of a corresponding low protein binding black plate containing the reaction mixture (25 μL of 50 mM KH2PO4, pH 4.6, 1 mM TRITON® X-100, 1 mg/mL Bovine Serum Albumin, and 15 μM of FRET substrate) (See Yang, et. al., J. Neurochemistry, 91(6) 1249-59 (2004)). The content is mixed well on a plate shaker for 10 minutes. Fifteen μL of two hundred pM human BACE1(1-460):Fc (See Vasser, et al., Science, 286, 735-741 (1999)) in the KH2PO4 buffer is added to the plate containing substrate and test compounds to initiate the reaction. The RFU of the mixture at time 0 is recorded at excitation wavelength 355 nm and emission wavelength 460 nm, after brief mixing on a plate shaker. The reaction plate is covered with aluminum foil and kept in a dark humidified oven at room temperature for 16 to 24 h. The RFU at the end of incubation is recorded with the same excitation and emission settings used at time 0. The difference of the RFU at time 0 and the end of incubation is representative of the activity of BACE1 under the compound treatment.
Measurement: IC50 = 0.482 nM (pChEMBL 9.319999694824219)
Descriptors: MW 480.53, ALogP 2.06, HBA 10, HBD 2, PSA 131.51, QED 0.56
Compound (SMILES): CC(C)(C)OC(=O)N1CCc2c(sc3ncn(CCc4ccccc4)c(=O)c23)C1
InChIKey: NEHXPYLVSLJGAQ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X3 receptor expressed in HEK293-Tet-on cells assessed as alpha,beta-methylene-ATP-stimulated Ca2+ influx by Fluo-4 assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 411.53, ALogP 3.99, HBA 6, HBD 0, PSA 64.43, QED 0.65
Compound (SMILES): Cn1cc(Nc2nccc(-c3ccn([C@H](CO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)c(C(F)(F)F)n1
InChIKey: RAYLADSIJRNUEN-GOSISDBHSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin)
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 508.86, ALogP 4.18, HBA 8, HBD 2, PSA 97.86, QED 0.38
Compound (SMILES): C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(CC5(O)CC5)c(NC5(C)CC5)nc34)[nH]c21
InChIKey: AWSQCMGUEHCTJL-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 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 419.49, ALogP 2.69, HBA 6, HBD 4, PSA 112.04, QED 0.51
Compound (SMILES): O=C(CCCc1ccccc1)N1CCC[C@H]1C(=O)N1CCC[C@H]1c1nnn[nH]1
InChIKey: CNZVLWIOGRZDNB-IRXDYDNUSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of recombinant porcine brain PREP expressed in Escherichia coli assessed as formation of 7-amido-4-methylcoumarin using Suc-Gly-Pro-amido-4-methylcoumarin as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorometric assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 382.47, ALogP 1.88, HBA 5, HBD 1, PSA 95.08, QED 0.82
Compound (SMILES): O=C(O)[C@@H]1CCN(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)C[C@H]1O
InChIKey: GZMOOCYTZMPTMH-MEBBXXQBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of recombinant His6-tagged RORgammat LBD (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of biotin-labelled SRC-1 peptide recruitment preincubated for 15 mins followed by biotin-labelled SRC-1 peptide addition and measured after overnight incubation by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 485.82, ALogP 3.81, HBA 6, HBD 2, PSA 95.66, QED 0.55
Compound (SMILES): Cc1cc(C)c(-c2cc(NC(=O)CSc3cccc(NC(=O)c4cncc(Br)c4)c3)n(-c3ccccc3)n2)cc1C
InChIKey: BRQKWGBEIKPKER-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp mediated multidrug resistance in human DU145-TxR cells overexpressing P-gp assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 3 uM after 48 hrs by MTT assay (Rvb = 2120 nM)
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 626.58, ALogP 7.61, HBA 6, HBD 2, PSA 88.91, QED 0.17
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(-n4cnc(C)c4)nc13)C(=O)N2C
InChIKey: FSMTUHGXWGJNKK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of tetra-acetylated histone H4 peptide (1-21) from recombinant human N-terminal His-tagged BRD4 BD1 (44 to 170 residues) expressed in Escherichia coli incubated for 30 mins followed by further incubation with tetra-acetylated histone H4 peptide (1-21) for 30 mins by Alphascreen assay
Measurement: IC50 = 87.7 nM (pChEMBL 7.059999942779541)
Descriptors: MW 449.49, ALogP 3.13, HBA 7, HBD 1, PSA 106.42, QED 0.5
Compound (SMILES): Nc1nc(N/N=C/c2ccc(-c3ccc(Br)cc3)o2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: XTDKAAMWJMRALL-HSYXGJODSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human cloned adenosine receptor A1 expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta counting method
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 530.34, ALogP 1.49, HBA 12, HBD 5, PSA 177.07, QED 0.18
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: VQRGLPZOYLFPKC-VFZHCUGZSA-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 = 2989 nM (pChEMBL 5.519999980926514)
Descriptors: MW 2852.44
Compound (SMILES): Cc1ccc(CN(C)CCCCn2nc(-c3ccccc3)oc2=O)c(C)c1
InChIKey: SLAOSBOIGOOZSM-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]ifenprodil from GluN1a/GluN2B (unknown origin) expressed in mouse L(tk-) cell membranes after 120 mins by solid scintillation counting method
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 365.48, ALogP 4.03, HBA 5, HBD 0, PSA 51.27, QED 0.57
Compound (SMILES): COCCn1c(=O)n(CCc2ccccc2)c(=O)c2c(C)c(C(N)=O)sc21
InChIKey: RQWBBPLKZWEWEW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2B adenosine receptor expressed in HEK293 cell membranes after 60 mins by radioligand displacement assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 387.46, ALogP 1.52, HBA 7, HBD 1, PSA 96.32, QED 0.66
Compound (SMILES): COc1cc(Br)cc2[nH]cc(-c3cnc(-c4ccc[nH]4)o3)c12
InChIKey: HCBIATVCCJRSKR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) by [33P]-ATP filter binding kinase assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 358.2, ALogP 4.59, HBA 3, HBD 2, PSA 66.84, QED 0.56
Compound (SMILES): Cc1c(N2CCN(Cc3cccc4nonc34)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: KIBBZYPAXPRNBZ-SANMLTNESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity against human GnRH receptor expressed in HEK293 cells co-transfected with pGL4-NFAT promoter AP1-luc assessed as inhibition of 20 nM GnRH-induced NFAT activation pre-incubated for 1 hr before GnRH stimulation and measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 885 nM (pChEMBL 6.050000190734863)
Descriptors: MW 637.64, ALogP 4.08, HBA 10, HBD 1, PSA 115.42, QED 0.25
Compound (SMILES): c1ccc(CN2CCC(Cn3cc(CSc4nc5ccccc5[nH]4)nn3)CC2)cc1
InChIKey: PPCLZSQPGRUGBH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 418.57, ALogP 4.36, HBA 6, HBD 1, PSA 62.63, QED 0.45
Compound (SMILES): C#CCSc1nc(Sc2nnnn2C)c(C#N)c(-c2ccc(C(C)C)cc2)n1
InChIKey: XMRABUIVKYDWIU-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 = 1089.11 nM (pChEMBL 5.960000038146973)
Descriptors: MW 407.53, ALogP 3.54, HBA 9, HBD 0, PSA 93.17, QED 0.27
Compound (SMILES): Nc1nccnc1C(=O)Nc1ccc(O)cc1
InChIKey: GLQPMSOOYBHNDE-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human full length N-terminal GST-fused PKCi (1 to 587 residues) expressed in baculovirus expression system using 5-FAM-RFARKGSLRQKNV as substrate measured after 60 mins by caliper microfluidic mobility shift assay
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 230.23, ALogP 1.02, HBA 5, HBD 3, PSA 101.13, QED 0.67
Compound (SMILES): CCNc1nc(-c2ccncc2)nc2cnccc12
InChIKey: GQGWDQHPZWUVSN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 251.29, ALogP 2.52, HBA 5, HBD 1, PSA 63.59, QED 0.77
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)Nc3ccc(C(=O)O)cc3)c2)ncn1
InChIKey: YWROAOHNMSZFKF-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 364.36, ALogP 2.68, HBA 6, HBD 3, PSA 127.43, QED 0.61
Compound (SMILES): C=CC(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3n[nH]cc3NC(=O)c3c(F)cccc3OC)CC2)c1.O=C(O)C(F)(F)F
InChIKey: SWKPAQFMFBGSOK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 570.6, ALogP 2.52, HBA 7, HBD 4, PSA 162.59, QED 0.29
Compound (SMILES): Cc1ccnc(NCc2cc3cc(Cl)ccc3[nH]c2=O)c1
InChIKey: CBFXKVFGFBFFOJ-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 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 299.76, ALogP 3.5, HBA 3, HBD 2, PSA 57.78, QED 0.78
Compound (SMILES): Cc1cc(CN2CCN(C)CC2)cc(NC(=O)c2cccc(C#Cc3cnc4cnc(-c5ccc(N)cc5)cn34)c2C)c1
InChIKey: WHPGNGKXSZTMOD-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant human His-tagged TrkA catalytic domain (441 to 796 residues) expressed in baculovirus expression system using tyr 01 as substrate incubated for 1 hr by Z'-Lyte assay
Measurement: IC50 = 17.43 nM (pChEMBL 7.760000228881836)
Descriptors: MW 569.71, ALogP 4.99, HBA 7, HBD 2, PSA 91.79, QED 0.23
Compound (SMILES): Cc1nnc2ccc(C(=O)NC3CN(c4ncc(C(F)(F)F)cn4)C3)cc2c1C
InChIKey: PFMWWDBQLSJPIW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization incubated with EC20 ACh for 140 secs and subsequent EC80 Ach addition further incubated for 120 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.38, ALogP 2.67, HBA 6, HBD 1, PSA 83.9, QED 0.73
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CCCCNC(=O)Cc1ccc(/N=N/c2ccc(O)cc2)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: CYSDVHNALKAECX-NMUVOBAGSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of 5-(3-((1r,4r)-4-((5S,8S,11S,14S,17S,20S,29S)-11-((1H-imidazol-4-yl)methyl)-1,33-diamino-5-carbamoyl-17-(4-(4-(4-((4-(dimethylamino)phenyl)diazenyl)phenyl)butanamido)butyl)-8,14-bis(3-guanidinopropyl)-20-methyl-7,10,13,16,19,22,25,28-octaoxo-6,9,12,15,18,21,24,27-octaazatritriacontan-29-ylcarbamoyl)cyclohexyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid binding to SIRT2 (unknown origin) measured after 2 hrs in presence of NAD+ by fluorometric method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1014.2
Compound (SMILES): CC(C)OP(=O)(Oc1ccc(S(N)(=O)=O)cc1)c1ccccc1
InChIKey: PEQTVDTVQHQBMY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated with enzyme for 1 hr prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 307.8 nM (pChEMBL 6.510000228881836)
Descriptors: MW 355.35, ALogP 2.66, HBA 5, HBD 1, PSA 95.69, QED 0.8
Compound (SMILES): COC[C@@H](C)Oc1cc(NC(=O)N2CCCc3cc(CN4CCCCOC4=O)c(C=O)nc32)ncc1C#N
InChIKey: NGZVJCWZMDWIRU-QGZVFWFLSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) incubated for 60 mins by caliper microfluidic mobility shift technology based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.56, ALogP 3.29, HBA 9, HBD 1, PSA 146.98, QED 0.52
Compound (SMILES): COc1ccc(C(=O)Nc2nnc(-c3cccs3)o2)cc1
InChIKey: MLBQCJIJABHDPG-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of human AC1 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 301.33, ALogP 3.06, HBA 6, HBD 1, PSA 77.25, QED 0.8
Compound (SMILES): O=c1oc(-c2ccccc2)nn1CCCCN1CCC2(CC1)OCc1ccccc12
InChIKey: VUWZMKINVVTFBN-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]ifenprodil from GluN1a/GluN2B (unknown origin) expressed in mouse L(tk-) cell membranes after 120 mins by solid scintillation counting method
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 405.5, ALogP 3.81, HBA 6, HBD 0, PSA 60.5, QED 0.58
Compound (SMILES): O=C(O)CCc1nc(-c2cc(Cl)cc(Cl)c2)c(-c2ccccc2)o1
InChIKey: QVACAVHVLFVJTI-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 362.21, ALogP 5.33, HBA 3, HBD 1, PSA 63.33, QED 0.67
Compound (SMILES): C[C@@H]1CCCC[C@@H]1Nc1cc(Nc2ccccc2)ncc1C(N)=O
InChIKey: PMIUVASALJTDPA-CJNGLKHVSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 assessed as reduction in phosphorylation of Biotin-Lyn-Substrate-2 after 1 hr in presence of ATP by ELISA
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 324.43, ALogP 3.91, HBA 4, HBD 3, PSA 80.04, QED 0.78
Compound (SMILES): O=c1cc(-c2ccccc2Cl)sc2c1ccc1ccccc12
InChIKey: JQCFOQVVYGOZGF-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 35 mins by fluorometry
Measurement: IC50 = 89.7 nM (pChEMBL 7.050000190734863)
Descriptors: MW 322.82, ALogP 5.74, HBA 2, HBD 0, PSA 17.07, QED 0.41
Compound (SMILES): C[C@](O)(Cn1ccc2ccccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: WNMGOMNSNKBEKJ-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in HEK293 cells assessed as inhibition of R1881-induced receptor transactivation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 387.36, ALogP 3.92, HBA 4, HBD 2, PSA 78.05, QED 0.71
Compound (SMILES): CCc1ccc2c(c1)CCCc1c(C(=O)Nc3c(C)n(C)n(-c4ccc(F)cc4)c3=O)noc1-2
InChIKey: LYFRXNTXIWXEIK-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase SMURF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCE7
Assay: Inhibition of SMURF1 (unknown origin) in presence of E1/E2/Ub mix measured after 45 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 272.5 nM (pChEMBL 6.570000171661377)
Descriptors: MW 460.51, ALogP 4.58, HBA 6, HBD 1, PSA 82.06, QED 0.48
Compound (SMILES): O=C1CC(O)(C(F)(F)F)c2c(C3CCN(c4ncc(C(F)(F)F)cc4F)CC3)n[nH]c2N1
InChIKey: AVARWIYZWCIJHY-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 467.35, ALogP 3.44, HBA 5, HBD 3, PSA 94.14, QED 0.59
Compound (SMILES): Oc1ccc(NC(=S)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIKey: VRWRCYPCPITWLV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate after 10 mins measured for every mins by Ellman's method
Measurement: IC50 = 27360 nM (pChEMBL 4.559999942779541)
Descriptors: MW 361.43, ALogP 5.01, HBA 4, HBD 3, PSA 70.32, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(O)C(=O)Nc1cccc2ccccc12
InChIKey: DZFXITFDAUAUML-KSTJSZMBSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteosome beta 1 purified from human HCT116 cells using Z-LLE-AMC as substrate incubated for 30 to 120 mins by fluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 646.83, ALogP 5.54, HBA 6, HBD 5, PSA 145.86, QED 0.14
Compound (SMILES): O=C1c2cc(-c3ccnc(NC4CCNC4)n3)ccc2CN1C(CO)c1cccc(Cl)c1
InChIKey: CYTCBCMFQBXTHI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using lipid as substrate after 40 mins by ADP-Glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 449.94, ALogP 3.26, HBA 6, HBD 3, PSA 90.38, QED 0.53
Compound (SMILES): COc1cccc(Sc2nc(-c3ccccc3)nc3ccccc23)c1
InChIKey: GYZSPCGVILMYQS-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of GFP-fused human ABCG2 expressed in MDCK2 cells assessed as Hoechst 33342 accumulation preincubated for 30 mins followed by Hoechst 33342 addition by fluorescence assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 344.44, ALogP 5.46, HBA 4, HBD 0, PSA 35.01, QED 0.46
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c3nc(Nc4ccc(N5CCN(C)CC5)cc4OCC)ncc3c(=O)n3ccnc23)c1
InChIKey: YAJLMPUJNKLBNE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to wild type partial length human EGFR expressed in bacterial system by KINOMEscan assay
Measurement: Kd = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 565.64, ALogP 3.45, HBA 11, HBD 2, PSA 121.92, QED 0.27
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/c1ccncn1)Cc1ccccc1)OCc1ccccc1
InChIKey: FVPPPIVBVBOMGN-HERQGOSCSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain assessed as rate constant for enzyme-inhibitor complex using Cbz-Phe-Arg-AMC as substrate and measured up to 40 mins by fluorescence assay
Measurement: Ki = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 506.61, ALogP 4.76, HBA 5, HBD 2, PSA 93.21, QED 0.31
Compound (SMILES): C/C(=C\CC[C@]1(C)[C@@H](C(=O)O)C[C@H]1[C@](C)(O)C(=O)O)C(=O)O
InChIKey: QYTRYTIHFJMWRS-FQBVHBCQSA-N
Target: CD81 antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P60033
Assay: Binding affinity to CD81 (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 66.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 314.33, ALogP 1.36, HBA 4, HBD 4, PSA 132.13, QED 0.52
Compound (SMILES): COc1cccc(F)c1S(=O)(=O)NNC(=O)c1cc(C)cc(-n2cccn2)c1
InChIKey: UXXMMSNXUCLXFS-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 404.42, ALogP 1.95, HBA 6, HBD 2, PSA 102.32, QED 0.61
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C2(C)NC(=O)N(CC(=O)c3ccc(F)cc3F)C2=O)cc1
InChIKey: OIUBFXJSDRXPSF-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 451.45, ALogP 1.86, HBA 5, HBD 1, PSA 103.86, QED 0.53