lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)c1cc(-n2cc(-c3ccccc3)nn2)ccc1O
InChIKey: WJPMKTWPASICDU-XYOKQWHBSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 401.85, ALogP 5.19, HBA 5, HBD 1, PSA 68.01, QED 0.37
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3ccc(C(=O)N4CCN(Nc5ncc6c(C)cc(=O)n(C7CCCC7)c6n5)CC4)cc3)nc2c1
InChIKey: FCLDCLBMVLLMFH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4 bromodomain 1 (49 to 170 residues) incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 589.38 nM (pChEMBL 6.230000019073486)
Descriptors: MW 636.71, ALogP 3.92, HBA 11, HBD 2, PSA 147.57, QED 0.27
Compound (SMILES): O=S1(c2cccc(Cl)c2)=N[Se]c2ccc(Cl)cc21
InChIKey: UHECKSSOWGNJKE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to recombinant GST-tagged human PPAR-gamma ligand binding domain (E235 to Y505 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant in presence of fluormone pan-PPAR green tracer by TR-FRET assay
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 363.13
Compound (SMILES): CC[C@@H](c1cc(-c2ccc(N)nc2F)ccn1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cnnn2)cc1=O
InChIKey: NAHSFBAVSUSKTK-NRFANRHFSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of PKal (unknown origin) using H-D-Pro-Phe-Arg-pNA.2HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 532.97, ALogP 4.33, HBA 10, HBD 1, PSA 126.63, QED 0.31
Compound (SMILES): Nc1nc(N2CCNCC2)cnc1Sc1cccc(Cl)c1Cl
InChIKey: HFXGVBUYBVYPPI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Binding affinity to 4PCP WAVE chip-immobilized His-tagged full-length recombinant SHP2 (unknown origin) assessed as equilibrium dissociation rate by Grating-coupled interferometry
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 356.28, ALogP 2.93, HBA 6, HBD 2, PSA 67.07, QED 0.88
Compound (SMILES): CC#CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: XPOBVUCONZXHRQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 516.56, ALogP 4.93, HBA 7, HBD 2, PSA 124.5, QED 0.31
Compound (SMILES): [2H]C([2H])([2H])NC1=NC(=O)[C@]2(CCc3ncccc32)c2cc(C(C)(F)F)ccc21
InChIKey: PFTZYFOUUADGIB-KQRZERNSSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A in MTAP-knock out human HCT-116 cells assessed as inhibition of S-adenosylmethionine level
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 341.36, ALogP 2.93, HBA 3, HBD 1, PSA 54.35, QED 0.87
Compound (SMILES): CCN1C(=O)/C(=C2/C(=O)Nc3ccc(OC)cc32)S/C1=N\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: ZNNWBWXPBPIINH-XRUXVDJSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 280.4 nM (pChEMBL 6.550000190734863)
Descriptors: MW 473.54, ALogP 1.98, HBA 8, HBD 3, PSA 143.19, QED 0.44
Compound (SMILES): O=C(N[C@H]1C[C@@H](c2ccccc2)CN(CC(F)(F)F)C1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: DKUREEWHAQZNFI-ZLIGTFTASA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR/RAMP1 expressed in HEK293 cells assessed as inhibition of CGRP-induced cAMP production
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 534.54, ALogP 3.75, HBA 4, HBD 2, PSA 91.4, QED 0.53
Compound (SMILES): C=C(F)C(=O)N1CCc2cc(-c3c(-c4ccc(Oc5nccc(C)n5)cc4)c(C(N)=O)c4cnc(C)cn34)ccc21
InChIKey: LHSUKKFHYTVMGP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 548.58, ALogP 5.34, HBA 7, HBD 1, PSA 115.71, QED 0.29
Compound (SMILES): C/C=C1/CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccc(-c2ccccc2)cc14
InChIKey: IXIMMGAZGAMMRM-UPAYQMKHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by HitHunter assay based luminescence analysis
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 398.51, ALogP 4.5, HBA 4, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1ccc(-c2ccccc2-c2ccccc2)o1
InChIKey: BSVRWJMURIJNSN-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in HEK293 cells assessed as inhibition of MDL29,951-induced recruitment of Galpha12 effector Rap1GAP-RLucII to cell membrane preincubated for 20 mins followed by MDL29,951 addition and measured after 5 mins by G protein effector membrane translocation assay
Measurement: IC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 383.4, ALogP 5.56, HBA 3, HBD 2, PSA 79.54, QED 0.47
Compound (SMILES): CN1CC(F)(F)CCN(C)[C@H]2CC[C@@H](C2)Nc2ncc(C(F)(F)F)c(n2)-c2c[nH]c3c(P(C)(C)=O)c(ccc23)C1=O
InChIKey: XDSHGIGIKRXBCF-HOTGVXAUSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 = 257.7 nM (pChEMBL 6.590000152587891)
Descriptors: MW 598.56, ALogP 5.27, HBA 6, HBD 2, PSA 94.22, QED 0.29
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2cccc3ccccc23)s1)C(=O)O
InChIKey: OLCPSPZEGJIKKI-CQSZACIVSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Partial agonist activity at recombinant rat GluN1/GluN2D NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 340.4, ALogP 2.71, HBA 4, HBD 3, PSA 92.42, QED 0.67
Compound (SMILES): O=c1[nH]c(CNCCC2CCN(Cc3ccccc3)CC2)nc2c1cnn2C1CCCC1
InChIKey: CXAJAAIHVWRPHS-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A (unknown origin)
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 434.59, ALogP 3.63, HBA 6, HBD 2, PSA 78.84, QED 0.53
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccc(Cl)cc2)c(SCc2ccc(F)cc2)cc1Cl
InChIKey: QEBYMEHWOXOGOE-KBKYJPHKSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase IX assessed as inhibition constant incubated for 15 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 7795 nM (pChEMBL 5.110000133514404)
Descriptors: MW 512.42, ALogP 4.84, HBA 5, HBD 2, PSA 101.62, QED 0.27
Compound (SMILES): N#Cc1ccc(C2SCCC(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: UHDUSYONWNOCAS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase IX assessed as inhibition constant by stopped-flow carbon dioxide hydrase assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 373.46, ALogP 2.37, HBA 5, HBD 1, PSA 104.26, QED 0.89
Compound (SMILES): COc1cc(N(C)CCN(C)C)c2cc1Nc1nccc(n1)-c1cc(C#N)n(c1)CCCCC(=O)N2
InChIKey: IAYJBIBTGAREKX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant N-terminal GST-tagged human EGFR 19del/T790M/C797S mutant (668 to end residues) extracted from Sf9 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 488.6, ALogP 3.69, HBA 9, HBD 2, PSA 111.34, QED 0.56
Compound (SMILES): Cn1cc(-c2ccc3c(c2)ncn3-c2ccc(CC(=O)Nc3cc(C(C)(C)C)n[nH]3)cc2)cn1
InChIKey: DIMFXCQCKDXKIB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of FLT4 (unknown origin)
Measurement: IC50 = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 453.55, ALogP 4.63, HBA 6, HBD 2, PSA 93.42, QED 0.41
Compound (SMILES): OC[C@H]1O[C@@H](Sc2cncc(Br)c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)[C@H]1O
InChIKey: QNDGYTOTVBWFDU-WRNCNIFXSA-N
Target: Galectin-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56470
Assay: Binding affinity to N-terminal human Gal-4 assessed as dissociation constant by competitive fluorescence polarization method
Measurement: Kd = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 549.78, ALogP 2.81, HBA 9, HBD 3, PSA 113.52, QED 0.42
Compound (SMILES): CN1CCC2(CCC(n3c(C(F)(F)F)cn4nc(Nc5ccnc(N6CC[C@@H](O)[C@@H](F)C6)n5)cc34)CC2)C1=O
InChIKey: FNHJMNMDHXFBJO-XTDPEOHPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01279
Assay: Inhibition of wild type EGFR phosphorylation in mouse BaF3 cells incubated for 3 hrs by microplate reader based analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 550.56, ALogP 3.56, HBA 9, HBD 2, PSA 103.82, QED 0.48
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(C(=O)NCCCCC(=O)NO)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: UQXVZDMQSCIACC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) by fluorescence based assay
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 611.12, ALogP 4.45, HBA 7, HBD 5, PSA 140.03, QED 0.1
Compound (SMILES): CNc1nc(Nc2ccc(N3CCOCC3)cc2C#N)c(C(N)=O)nc1-c1cncc2c1ncn2C
InChIKey: MFNPNFYOUDTBOL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of full length N-terminal GST-tagged human recombinant LCK expressed in insect cells using EQEDEDEPEGIYGVLE-amide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo max assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 484.52, ALogP 2.02, HBA 11, HBD 3, PSA 159.9, QED 0.37
Compound (SMILES): CC[C@@H](C)Nc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1C(=O)NCCC(F)F
InChIKey: MXDOLPJSGCLVEB-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del19/T790M/C797S triple mutant (unknown origin) in presence of ATP by FRET assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 534.59, ALogP 3.41, HBA 10, HBD 3, PSA 143.79, QED 0.32
Compound (SMILES): COC1(C(=O)N[C@@H](CCCNC(=O)CCCCCCN2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4)CC2)c2ccc(-n3cc(F)cn3)nc2)CCN(c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1
InChIKey: HHLOGQNUDUOREV-DYJLHVNUSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to N-terminal GST/His-tagged recombinant human RET G810R mutant extracted from Sf9 insect cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 593.8 nM (pChEMBL 6.230000019073486)
Descriptors: MW 1016.2
Compound (SMILES): C[C@@H]1CN(c2cccc(-c3csc(NC(=O)C4(NC(=O)c5ccn(S(C)(=O)=O)c5)CC4)n3)n2)C[C@H](C)O1
InChIKey: UPAKNXCRCLCRLQ-IYBDPMFKSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of BRM in human A549 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 544.66, ALogP 2.33, HBA 10, HBD 2, PSA 135.52, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)NCC(F)CCl)cc1
InChIKey: BJTGEFXCGDAAQO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-II-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 296.71, ALogP 1.45, HBA 4, HBD 1, PSA 89.31, QED 0.49
Compound (SMILES): CC(C)C[C@H]1CN2C(=CC3=NC[C@H](CN(C)C)N3C[C@@H]2Cc2ccc(O)cc2)N1CCc1ccccc1
InChIKey: JPNIRYWAIYTFKU-HZFUHODCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DPDPE from rat cortical membrane DOR assessed as inhibition constant incubated for 2.5 hrs by Wallac Betaplate liquid scintillation counting analysis
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 501.72, ALogP 4.08, HBA 6, HBD 1, PSA 45.55, QED 0.56
Compound (SMILES): O=C(CCCCCCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cccc(F)c4)cc3)ccn2)cn1)NO
InChIKey: YAYWBSPIZGSWIB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed substrate addition and measured after 1 hr by Synergy MX microplate reader analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 532.58, ALogP 5.98, HBA 7, HBD 4, PSA 130.4, QED 0.1
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4cccc(NC(=O)c6ccccc6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: LPZJHUWUXKEHNU-KXFZGPLWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69593 from human KOR expressed in CHO cell membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 602.73, ALogP 5.83, HBA 6, HBD 1, PSA 77.1, QED 0.26
Compound (SMILES): CC(C)(CO)NC(=O)c1cc(-c2cccs2)n(-c2ccc(Cl)cc2)n1
InChIKey: YWFYRKSMQZRZDV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.88, ALogP 3.75, HBA 5, HBD 2, PSA 67.15, QED 0.71
Compound (SMILES): O=C(O)c1cccc2nc(-c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3)cn12
InChIKey: RMIWMNGBIVAOCH-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) transfected in human HepG2 cells incubated for 24 hrs by luciferase assay
Measurement: EC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 520.37, ALogP 7.12, HBA 6, HBD 1, PSA 89.86, QED 0.25
Compound (SMILES): COC(=O)c1ccc(N2CCN(CCCN3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: ILUSLMFKTMQVSK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4.4 receptor extracted from HEK293 cell membrane assessed as inhibition constant incubated for 1 hrs by radioligand competitive binding based scintillation counter analysis
Measurement: Ki = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 407.51, ALogP 2.96, HBA 5, HBD 0, PSA 53.09, QED 0.69
Compound (SMILES): CCc1cc(C2=CCN(S(C)(=O)=O)CC2)ccc1N(C)c1cc2c(cn1)ncn2C
InChIKey: QBXFJFXCMHVPEV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human recombinant JAK3 (795 to 1124 residues) using polyGT as substrate incubated for 45 mins by microplate reader analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 425.56, ALogP 3.35, HBA 6, HBD 0, PSA 71.33, QED 0.63
Compound (SMILES): CCCNNC(=O)CCCCCNCc1ccc(-c2cccc(-c3ccccc3)c2C)nc1OC
InChIKey: GZWSDASEAKPFPR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 45 mins by TECAN microtiter plate reader analysis
Measurement: IC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 474.65, ALogP 5.41, HBA 5, HBD 3, PSA 75.28, QED 0.22
Compound (SMILES): COc1ccc(C2CCOC3(CCN(Cc4ccccc4)CC3)C2)cc1
InChIKey: HQTUDLJBKVDORI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]unlike-ifenprodil from human recombinant GluN2B NMDA receptor expressed in mouse LTK- assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 351.49, ALogP 4.62, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCN(C(C)=O)CC5)s4)cc3OC)nc2N1C1CCCC1
InChIKey: NFAYVGBJYKNDKE-HSZRJFAPSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsome using sulfamethoxazole as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 605.77, ALogP 3.92, HBA 11, HBD 1, PSA 119.92, QED 0.4
Compound (SMILES): O=S(=O)(Nc1ccccc1-c1cn([C@@H]2[C@@H](O)[C@@H](Sc3ccc(Cl)c(Cl)c3)O[C@H](CO)[C@@H]2O)nn1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: IWFOJKNRJMZVKO-RSFKBIFASA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Binding affinity to N-terminal human Galectin-9 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 759.53, ALogP 5.86, HBA 10, HBD 4, PSA 146.8, QED 0.16
Compound (SMILES): CCc1cc(S(C)(=O)=O)cc(F)c1N(C)c1cc2c(ncn2C)c(NC(=O)NCCO)n1
InChIKey: XYFMJRJGMZARFH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human recombinant JAK3 (795 to 1124 residues) using polyGT as substrate incubated for 45 mins by microplate reader analysis
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 464.52, ALogP 1.96, HBA 8, HBD 3, PSA 129.45, QED 0.49
Compound (SMILES): Cc1cc2cnn(-c3cnn(C)c3)c2cc1[C@H]1C[C@@H]2CN(C3CCOCC3)C[C@@H]2C1
InChIKey: USZWIHLKWIQQRF-FNLKRUPLSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type human LRRK2 phosphorylation at S935 residue in HEK293 cells incubated for 2 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.55, ALogP 3.67, HBA 6, HBD 0, PSA 48.11, QED 0.67
Compound (SMILES): CC(C)c1ccc(C(=O)N(CC(=O)NC2CCCCC2)CC2CCN(c3ncc(C(=O)NO)cn3)CC2)cc1
InChIKey: ADLBOSLAWNVKDS-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 using Boc-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 536.68, ALogP 3.53, HBA 7, HBD 3, PSA 127.76, QED 0.33
Compound (SMILES): COC1CCN(Cc2nc(Nc3ccc(-c4cnc5cc(F)ccn45)c4cn[nH]c(=O)c34)ccc2C2CCOCC2)C1
InChIKey: ZJSHKXKJODJBPS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human T cells assessed as increase in IL-2 secretion measured after 24 hrs by ELISA method
Measurement: EC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 569.64, ALogP 4.63, HBA 9, HBD 2, PSA 109.67, QED 0.29
Compound (SMILES): Clc1cnc(-n2cnc3ccccc32)nc1OCCc1ccccn1
InChIKey: SCTHYJQNPOWQLH-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Inhibition of eIF4E phosphorylation at Ser209 residue in human MV4-11 cells incubated for 3 hrs by flow cytometry analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 351.8, ALogP 3.49, HBA 6, HBD 0, PSA 65.72, QED 0.55
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCCCN)C(C)C)CSSC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC1=O
InChIKey: UCRHBKGNVOLRCV-GTCSNXPRSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Agonist activity at RXFP4 (unknown origin) expressed in CHO cells co-transfected with pCRE-galactosidase reporter plasmid assessed as inhibition of forskolin-induced cAMP accumulation incubated for 6 hrs by reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 4242.97
Compound (SMILES): COc1ccc(C(C)=O)c(OC(=O)N2CCC(C)CC2)c1
InChIKey: FIBFEURZORNATE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH using arachidonoyl amide as substrate incubated for 30 mins by fluorescence-based cayman assay
Measurement: IC50 = 28450 nM (pChEMBL 4.550000190734863)
Descriptors: MW 291.35, ALogP 3.13, HBA 4, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\SCC(=O)N2C2CC2)cc1
InChIKey: IJLZGGYRBOLFLL-OWBHPGMISA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human Carbonic anhydrase IX catalytic domain assessed as inhibition constant incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 74.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 311.39, ALogP 1.06, HBA 5, HBD 1, PSA 92.83, QED 0.9
Compound (SMILES): COc1ccc(O)c(C2C=C(Nc3cccc(S(N)(=O)=O)c3)C(=O)N2c2cccc(S(N)(=O)=O)c2)c1
InChIKey: AZWGYNPOHONFPQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA-IX incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 52.4 nM (pChEMBL 7.28000020980835)
Descriptors: MW 530.58, ALogP 1.78, HBA 8, HBD 4, PSA 182.12, QED 0.36
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1cc(C)cs1
InChIKey: NZRFAVOFEMTIOF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.5, ALogP 3.61, HBA 5, HBD 2, PSA 67.15, QED 0.72
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCN5CCC(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7)CC5)CC4)(NC(=O)c4ncccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: GXBOVOREBATSLD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to N-terminal GST/His-tagged recombinant human RET G810R mutant extracted from Sf9 insect cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 965.1, ALogP 4.14, HBA 14, HBD 2, PSA 201.71, QED 0.16
Compound (SMILES): Cc1cc(C)cc(Nc2ncc3c(-c4ccc(CN5CCN(C)CC5)cc4)cn([C@H]4CC[C@H](O)CC4)c3n2)c1
InChIKey: PWPNKYGKMONOSA-QVYRIUEQSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 524.71, ALogP 5.68, HBA 7, HBD 2, PSA 69.45, QED 0.34
Compound (SMILES): CO[C@@H]1CCN(c2nccc(Nc3cc4n(C5CCC6(CC5)OCCO6)c(C(=O)NCC5CCN(C)CC5)cn4n3)n2)C[C@@H]1F
InChIKey: FYIVXOGMERZMDV-UKILVPOCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01279
Assay: Inhibition of wild type EGFR phosphorylation in mouse BaF3 cells incubated for 3 hrs by microplate reader based analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 625.75, ALogP 3.16, HBA 12, HBD 2, PSA 123.31, QED 0.39
Compound (SMILES): Nc1c(-c2ccc(F)c3[nH]ncc23)c2ncc(C(F)(F)F)cc2[nH]c1=O
InChIKey: SVTWSDMCQSOCOC-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Binding affinity to NanoLuc-fused WEE1 (unknown origin) transfected in HEK293T cells preincubated with compound for 2 hrs followed by substrate addition and measured after 5 mins by NanoBRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 363.27, ALogP 3.21, HBA 4, HBD 3, PSA 100.45, QED 0.45
Compound (SMILES): O=C(O)c1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)nc1
InChIKey: DXQAWNNVJUOKDR-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of HSD17B13 (unknown origin) using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based luminescence assay
Measurement: IC50 = 7520 nM (pChEMBL 5.119999885559082)
Descriptors: MW 481.34, ALogP 6.87, HBA 5, HBD 1, PSA 85.45, QED 0.31
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3cnc(C45CC6CC(CC(C6)C4)C5)[nH]3)oc12
InChIKey: YKEDAICFBCWJRR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of N-terminal GST fused his tagged human BRD3 BD2 (307 to 419 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 85.05 nM (pChEMBL 7.070000171661377)
Descriptors: MW 621.75, ALogP 8.43, HBA 6, HBD 2, PSA 93.28, QED 0.2
Compound (SMILES): N#Cc1ccc(OCc2cccc(OC3CCN(Cc4nc5sc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: NSCBTMRDKXAEOK-NRFANRHFSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as beta-arrestin1 recruitment incubated for 5 mins by bioluminescence based Envision multiplate reader analysis
Measurement: EC50 = 10.56 nM (pChEMBL 7.980000019073486)
Descriptors: MW 577.64, ALogP 4.61, HBA 10, HBD 1, PSA 122.73, QED 0.29
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2-c2cn([C@@H]3[C@@H](O)[C@@H](Sc4ccc(F)c(F)c4)O[C@H](CO)[C@@H]3O)nn2)cc1
InChIKey: FAEDJDPMQDTKKD-RSFKBIFASA-N
Target: Galectin-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56470
Assay: Binding affinity to C-terminal human Galectin-4 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 635.63, ALogP 2.7, HBA 12, HBD 4, PSA 189.94, QED 0.16
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1ccc(NC(=O)c2cc(Br)ccc2NS(=O)(=O)c2ccc(Cl)cc2)cc1Cl
InChIKey: SCERMNQKGVVMCO-UHFFFAOYSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of C-terminal FLAG-tagged human NTCP transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 40700 nM (pChEMBL 4.389999866485596)
Descriptors: MW 638.75, ALogP 7.69, HBA 4, HBD 2, PSA 92.34, QED 0.2
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)NCCCCCCC(=O)NO
InChIKey: UUKZNFKOTQMWDJ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using RHKKAc as substrate
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 458.58, ALogP 4.21, HBA 7, HBD 3, PSA 124.34, QED 0.25
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c(-n2ccnc2)c1C(=O)NCc1cccnc1
InChIKey: OZLCRDYVYLXTPY-UHFFFAOYSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibition of 6His-tagged human Aurora kinase C incubated for 30 mins in presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 = 44.72 nM (pChEMBL 7.349999904632568)
Descriptors: MW 376.4, ALogP 2.83, HBA 6, HBD 1, PSA 77.63, QED 0.58
Compound (SMILES): CCOC(=O)N1CC2(CC[C@@H](N3CCN(c4cccnc4-c4ccc(F)nc4)CC3)C2)C1
InChIKey: JMDAOFRTLSUSCK-LJQANCHMSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Modulatory activity at M2 receptor (unknown origin) expressed in CHO-K1 cells assessed as cAMP production by TR-FRET analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.54, ALogP 3.42, HBA 6, HBD 0, PSA 61.8, QED 0.68
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H]([C@@H](C)O)N(CCc4ccc(F)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2CCCNC(=N)N)cc1
InChIKey: KXDWQWPLUBDDIU-MYLNTLEBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 808.07, ALogP 1.39, HBA 8, HBD 9, PSA 214.61, QED 0.04
Compound (SMILES): COc1c(Cl)cccc1Nc1c(-c2ccnc(C)n2)[nH]c2c1C(=O)NC[C@@H]2C[C@@H]1COCCO1
InChIKey: VOYTYYKXZFWRTH-LSDHHAIUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 483.96, ALogP 3.82, HBA 7, HBD 3, PSA 110.39, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\S/C(=C3\C(=O)Nc4ccc(Br)cc43)C(=O)N2C2CC2)cc1
InChIKey: MIMGIDPGUZKVJN-WPVBHTSVSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human Carbonic anhydrase IX catalytic domain assessed as inhibition constant incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 89.6 nM (pChEMBL 7.050000190734863)
Descriptors: MW 519.4, ALogP 3.19, HBA 6, HBD 2, PSA 121.93, QED 0.6
Compound (SMILES): Cc1nc(C(C)C)c(-c2cc3c(=O)n(C)cc(-c4cc(C(C)(C)O)ccc4Oc4c(C)cc(F)cc4C)c3o2)[nH]1
InChIKey: MDEOKTNQAUGBTF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of N-terminal GST fused his tagged human BRD3 BD2 (307 to 419 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 251.11 nM (pChEMBL 6.599999904632568)
Descriptors: MW 543.64, ALogP 7.4, HBA 6, HBD 2, PSA 93.28, QED 0.23
Compound (SMILES): NS(=O)(=O)c1cccc(NC2=CC(c3ccccc3O)N(c3cccc(S(N)(=O)=O)c3)C2=O)c1
InChIKey: PZHIPMHVJJVELL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA-IX incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 344.7 nM (pChEMBL 6.460000038146973)
Descriptors: MW 500.56, ALogP 1.77, HBA 7, HBD 4, PSA 172.89, QED 0.4
Compound (SMILES): CC(C)[C@H]1C2=C(Oc3cc4c(c(O)c31)[C@@H](C(C)C)C1=C(O4)C(C)(C)C(=O)C(C)(C)C1=O)C(C)(C)C(=O)C(C)(C)C2=O
InChIKey: QASICTPAKRJCKY-RTBURBONSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 using supercoiled pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 562.7, ALogP 6.57, HBA 7, HBD 1, PSA 106.97, QED 0.41
Compound (SMILES): O=C1COc2cc(OCc3ccc(F)nc3)ccc21
InChIKey: RWFGZIDOVUORCE-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 1 to 42 (unknown origin) aggregation assessed as inhibition constant
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 259.24, ALogP 2.37, HBA 4, HBD 0, PSA 48.42, QED 0.79
Compound (SMILES): OC1(c2ccccc2)CCOC2(CCN(Cc3ccccc3)CC2)C1
InChIKey: LCIQIXJTPHDKHY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]unlike-ifenprodil from human recombinant GluN2B NMDA receptor expressed in mouse LTK- assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 777 nM (pChEMBL 6.110000133514404)
Descriptors: MW 337.46, ALogP 3.72, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): COC[C@H](NC(=O)c1cn(C2(C)COC2)cn1)C(=O)Nc1nc(-c2cccc(N3C[C@@H](C)O[C@@H](C)C3)n2)cs1
InChIKey: HOQJLCVQELPFGT-QKLQHJQFSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of BRM in human A549 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 555.66, ALogP 2.14, HBA 11, HBD 2, PSA 132.73, QED 0.41
Compound (SMILES): C[C@@H]1C[C@H](N2CCCCCN3/C(=N/S(=O)(=O)c4ccc(O)c(c4)C2=O)Sc2c(Cl)ccc(O)c23)C[C@H](C)N1Cc1ccccc1.Cl
InChIKey: JWAWOKSEZFQXNN-CYSNXHMASA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to GDP-bound KRAS G12D mutant (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 669.27, ALogP 6.48, HBA 8, HBD 2, PSA 113.75, QED 0.33
Compound (SMILES): NS(=O)(=O)c1cccc(NC2=CC(c3ccc4c(c3)OCO4)N(c3cccc(S(N)(=O)=O)c3)C2=O)c1
InChIKey: UFZILFVJTHXTGR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA-IX incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 442.6 nM (pChEMBL 6.349999904632568)
Descriptors: MW 528.57, ALogP 1.79, HBA 8, HBD 3, PSA 171.12, QED 0.43
Compound (SMILES): COC(=O)C1CCCN1C(=S)SSc1ccccc1
InChIKey: OVGCMRBABDFACM-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp
Measurement: IC50 = 57560 nM (pChEMBL 4.239999771118164)
Descriptors: MW 313.47, ALogP 3.35, HBA 5, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): CS(=O)(=O)n1ccc(C(=O)NCC(=O)Nc2nc(-c3ccccc3)cs2)c1
InChIKey: HAPFHALSLAJARQ-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of BRM in human A549 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 404.47, ALogP 1.79, HBA 7, HBD 2, PSA 110.16, QED 0.65
Compound (SMILES): COCC(N)c1cncc(NC(=O)c2c(N)ncn(-c3c(Cl)cc(OC4CC4)cc3Cl)c2=O)c1
InChIKey: RURJMUCIKWMHPY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Nanoluc-GSK2beta (unknown origin) expressed in HEK293 cells measured after overnight incubation by NanoBRET- cellular assay
Measurement: IC50 = 166.2 nM (pChEMBL 6.78000020980835)
Descriptors: MW 505.36, ALogP 2.96, HBA 9, HBD 3, PSA 147.38, QED 0.42
Compound (SMILES): Nc1c(-c2ccc(F)c3[nH]ncc23)c2ncc(C3CC3)cc2[nH]c1=O
InChIKey: DNSFMHRAKCZUGN-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Binding affinity to NanoLuc-fused WEE1 (unknown origin) transfected in HEK293T cells preincubated with compound for 2 hrs followed by substrate addition and measured after 5 mins by NanoBRET assay
Measurement: IC50 = 31200 nM (pChEMBL 4.510000228881836)
Descriptors: MW 335.34, ALogP 3.07, HBA 4, HBD 3, PSA 100.45, QED 0.52
Compound (SMILES): O=C(Cc1nnn[nH]1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIKey: VTMYTKVXWPETQT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 340.31, ALogP 1.11, HBA 5, HBD 1, PSA 78.01, QED 0.91
Compound (SMILES): CSc1nc(-c2cccc(NC(=O)c3cccc(O)c3CN3Cc4ccccc4C3=O)c2)c(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)c2)[nH]1
InChIKey: DBLFPZMZQSDENE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible inhibition of EGFR L858R/T790M mutant (696 to 1022 residues) (unknown origin) extracted from baculovirus infected Sf9 insect cells in presence of ATP by HTRF assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 722.87, ALogP 7.13, HBA 9, HBD 5, PSA 138.51, QED 0.09
Compound (SMILES): O=C(CCCCCCC(=O)N[C@@H]1C[C@H]1c1ccccc1)NO
InChIKey: PPPFTXGZZMYUJQ-LSDHHAIUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 304.39, ALogP 2.5, HBA 3, HBD 3, PSA 78.43, QED 0.37
Compound (SMILES): COc1cc(C#N)ccc1OCc1nccc(OC2CCN(Cc3nc4sc(C(=O)O)cc4n3C[C@@H]3CCO3)CC2)n1
InChIKey: ZYMYOTRWAMOKQD-FQEVSTJZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as beta-arrestin1 recruitment incubated for 5 mins by bioluminescence based Envision multiplate reader analysis
Measurement: EC50 = 10.56 nM (pChEMBL 7.980000019073486)
Descriptors: MW 590.66, ALogP 3.88, HBA 12, HBD 1, PSA 144.85, QED 0.27
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1sccc1C
InChIKey: BLPAANDOYZDCMD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.5, ALogP 3.61, HBA 5, HBD 2, PSA 67.15, QED 0.72
Compound (SMILES): O=C(Nc1cnn(-c2cccc(NC(=O)C3CC3)c2)c1)Nc1cccc2ccccc12
InChIKey: MGVBOSVPSSRLFY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 3206 nM (pChEMBL 5.489999771118164)
Descriptors: MW 411.47, ALogP 5.02, HBA 4, HBD 3, PSA 88.05, QED 0.43
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCCCCCCO)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: DAASBTWOHWEFFH-PLQXJYEYSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 using supercoiled pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 732.95, ALogP 8.64, HBA 9, HBD 1, PSA 133.27, QED 0.13
Compound (SMILES): COCCOc1cccc(-c2ccccc2-c2ccc(C(=O)Nc3ccc(OC)cc3C(=O)O)o2)c1
InChIKey: UKNJHRXYBPKQDY-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in HEK293 cells assessed as inhibition of MDL29,951-induced recruitment of Galpha12 effector Rap1GAP-RLucII to cell membrane preincubated for 20 mins followed by MDL29,951 addition and measured after 5 mins by G protein effector membrane translocation assay
Measurement: IC50 = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 487.51, ALogP 5.6, HBA 6, HBD 2, PSA 107.23, QED 0.28
Compound (SMILES): CC(C)c1ccccc1-c1ccc(C(=O)Nc2ccc(F)cc2C(=O)O)o1
InChIKey: NHSIOYLSAIRKOM-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in HEK293 cells assessed as inhibition of MDL29,951-induced recruitment of Galpha12 effector Rap1GAP-RLucII to cell membrane preincubated for 20 mins followed by MDL29,951 addition and measured after 5 mins by G protein effector membrane translocation assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 367.38, ALogP 5.16, HBA 3, HBD 2, PSA 79.54, QED 0.65
Compound (SMILES): COC[C@H](NC(=O)c1ccn(S(C)(=O)=O)c1)C(=O)Nc1nc(-c2cccc(-c3ccncc3)c2)cs1
InChIKey: AXMLAOCXALIIRY-FQEVSTJZSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of BRM in human A549 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 525.61, ALogP 2.86, HBA 9, HBD 2, PSA 132.28, QED 0.34
Compound (SMILES): O=C(Nc1ccc(-c2nc(-c3ccc(Br)cc3)cs2)cc1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: FQNGSMPXSNPOJY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH using CMNPC as substrate by microplate reader analysis
Measurement: IC50 = 31900 nM (pChEMBL 4.5)
Descriptors: MW 616.99, ALogP 6.93, HBA 5, HBD 1, PSA 79.37, QED 0.25
Compound (SMILES): CN1CC2CCC(C1)N2C(=O)c1ccc(Nc2ncc(Br)c(Nc3ccccc3C(N)=O)n2)cc1
InChIKey: IWUWSCPGMKRZBW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 536.43, ALogP 3.74, HBA 7, HBD 3, PSA 116.48, QED 0.44
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(-c4c(Cl)ccc(C(F)F)c4F)c(F)cn3)n(-c3ccncn3)c2C1
InChIKey: UZUWMPNBECRTLN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR M766_A767Ins ASV mutant in patient-derived human LXF 2478 cells by HTRF assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 514.87, ALogP 5.29, HBA 6, HBD 0, PSA 76.8, QED 0.27
Compound (SMILES): CC(C)(C)CC(C)(C)n1nnnc1CNCC1CCN(c2ncc(C(=O)NO)cn2)CC1
InChIKey: KXFPKSRJLCRJRO-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 using Boc-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 445.57, ALogP 1.76, HBA 10, HBD 3, PSA 133.98, QED 0.41
Compound (SMILES): CN1CCC(N[C@H]2CC[C@H](Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)CC2)CC1
InChIKey: ZYJAVFUBRKRSIN-MXVIHJGJSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK6/cyclin D3 (unknown origin) using FAM-P8 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by caliper EZ II reader analysis
Measurement: IC50 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 467.66, ALogP 3.66, HBA 7, HBD 2, PSA 78.32, QED 0.68
Compound (SMILES): NC(=O)Nc1ccc(Oc2ccnc(-c3cnn(CCCCCCC(=O)NO)c3)c2)cc1
InChIKey: DPLVPGMXLSGALC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed substrate addition and measured after 1 hr by Synergy MX microplate reader analysis
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 438.49, ALogP 3.68, HBA 7, HBD 4, PSA 144.39, QED 0.2
Compound (SMILES): C[C@@H](c1oc(=O)c2ccccc2c1-c1ccccc1)n1nc(-c2cncc(O)c2)c2c(N)ncnc21
InChIKey: UHYUYJPGCLWAHM-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3Kbeta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 476.5, ALogP 4.56, HBA 9, HBD 2, PSA 132.95, QED 0.38
Compound (SMILES): COCCN[C@H]1CC[C@H](Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)CC1
InChIKey: IDXOSVOMFWVEFR-IYARVYRRSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK6/cyclin D3 (unknown origin) using FAM-P8 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by caliper EZ II reader analysis
Measurement: IC50 = 1113 nM (pChEMBL 5.949999809265137)
Descriptors: MW 428.58, ALogP 3.21, HBA 7, HBD 2, PSA 84.31, QED 0.63
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccc(F)cc4)cc32)c(C)c1NC(=O)c1ccc2ncoc2c1
InChIKey: HSBOKDQOGNQOLT-SNNLMFDCSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 using porcine brain tubulin as substrate incubated for 30 secs followed by [gamma-32P]ATP addition measured after 5 mins by phosphor imaging screen analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 563.59, ALogP 6.15, HBA 5, HBD 4, PSA 129.12, QED 0.18
Compound (SMILES): Cc1cn(C)nc1Nc1cc2cc(-c3cnccn3)nc(N)c2cn1
InChIKey: PQSSDPYTYIGHKN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 4 mins by LC-MS/SM analysis
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 332.37, ALogP 2.45, HBA 8, HBD 2, PSA 107.43, QED 0.59
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2-c2cn([C@@H]3[C@@H](O)[C@@H](Sc4ccccc4)O[C@H](CO)[C@@H]3O)nn2)cc1
InChIKey: KXZSRACEQIYWQK-RSFKBIFASA-N
Target: Galectin-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P47929
Assay: Binding affinity to human Galectin-7 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 599.65, ALogP 2.43, HBA 12, HBD 4, PSA 189.94, QED 0.16
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1ccc(-c2ccccc2OCCc2ccccc2)o1
InChIKey: OMHAQLMBSZZZTB-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Displacement of [3H]PSB-12150 from human GPR17 expressed in Flp-In T-REx system generated CHO cell membrane incubated for 1 hrs by liquid scintillation counter analysis
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 427.46, ALogP 5.52, HBA 4, HBD 2, PSA 88.77, QED 0.39
Compound (SMILES): CCCCN(CCCC)CCCOc1c2c(c(C(=O)C(C)C)c3c1[C@@H](C(C)C)C1=C(O3)C(C)(C)C(=O)C(C)(C)C1=O)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2C(C)C
InChIKey: KBZBDNZQRHGKOS-RNPORBBMSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 using supercoiled pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 802.11, ALogP 10.38, HBA 9, HBD 0, PSA 116.28, QED 0.1