lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1N1CCC(n2c(=O)n(Cc3ccccc3C(F)(F)F)c3ccccc32)CC1
InChIKey: XCVVITPXVTXMDA-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at recombinant human ProLink-tagged C5aR1 expressed in CHO-K1 cells assessed as reduction in hC5a stimulated beta-arrestin-2 recruitment by DISCO assay
Measurement: IC50 = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 465.52, ALogP 6.02, HBA 4, HBD 0, PSA 30.17, QED 0.37
Compound (SMILES): O=C1c2ccccc2C[C@@H]1Sc1nnnn1-c1cccc(F)c1
InChIKey: AXWPJSFTOOXUAP-AWEZNQCLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 30 mins by Ellman's method
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 326.36, ALogP 2.7, HBA 6, HBD 0, PSA 60.67, QED 0.74
Compound (SMILES): Nc1nc(-c2ccc(I)cc2)nc2ccccc12
InChIKey: LEVZCFMUCZMJMA-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate preincubated with enzyme for 5 mins followed by fluorescent substrate and NADPH addition and measured after 35 mins by EROD assay
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 347.16, ALogP 3.48, HBA 3, HBD 1, PSA 51.8, QED 0.69
Compound (SMILES): CS(=O)(=O)N(Cc1ccc(S(N)(=O)=O)cc1)Cc1cccc(OCC(=O)O)c1
InChIKey: LRZJDNUNCFXTOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 85.7 nM (pChEMBL 7.070000171661377)
Descriptors: MW 428.49, ALogP 0.76, HBA 6, HBD 2, PSA 144.07, QED 0.6
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(F)cc1)cn2C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CCC4)cc3)C2)CC1
InChIKey: VGZVOSFYAKUYAO-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 574.73, ALogP 4.92, HBA 8, HBD 1, PSA 97.35, QED 0.33
Compound (SMILES): Clc1ccc(Oc2nc3ccccc3c3[nH]c(C4CCCCC4)nc23)cc1Cl
InChIKey: WPBFEAMZCCJNSG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 0.1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 412.32, ALogP 7.26, HBA 3, HBD 1, PSA 50.8, QED 0.39
Compound (SMILES): CN(C)C(=O)Oc1cccc(NC(=O)N2CC=C(c3ncnc4[nH]ccc34)CC2)c1
InChIKey: MPPSUWPMANIGOA-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 406.45, ALogP 3.34, HBA 5, HBD 2, PSA 103.45, QED 0.69
Compound (SMILES): CCOC(=O)C(=O)Nc1ccc(/C(=C(/C)c2ccccc2)c2ccccc2)cc1
InChIKey: JHMGYLHDIAXLPO-NKFKGCMQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase preincubated for 10 mins followed by NADP+/fluorogenic substrate mixture addition and measured for 60 mins by fluorimetric assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 385.46, ALogP 5.17, HBA 3, HBD 1, PSA 55.4, QED 0.37
Compound (SMILES): CCCNNC(=O)c1ccc(NC(=O)CCCCCCNC(=O)/C=C/c2cccnc2)cc1
InChIKey: QHHUXNDUTCMUPI-XNTDXEJSSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6XHis-tagged/FLAG-tagged full length human recombinant HDAC1 (1 to 482 residues) expressed in baculovirus-infected Sf9 cells using Boc-Lys-(acetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 53.9 nM (pChEMBL 7.269999980926514)
Descriptors: MW 451.57, ALogP 3.44, HBA 5, HBD 4, PSA 112.22, QED 0.2
Compound (SMILES): COCC(C)(C)c1nc(-c2cccc([C@@](O)(c3ccc(C(C)C)cc3)C3(C)CN(C)C3)c2)no1
InChIKey: SKTDMDXVSVKIRH-NDEPHWFRSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at human CCR6 expressed in HEK293 cells assessed as inhibition of CCL20-stimulated intracellular calcium mobilization by Fluo-8-AM based FLIPR analysis
Measurement: IC50 = 64.4 nM (pChEMBL 7.190000057220459)
Descriptors: MW 463.62, ALogP 4.97, HBA 6, HBD 1, PSA 71.62, QED 0.51
Compound (SMILES): c1cnc2ccc(Cc3nnc4ccc(-c5ccc6c(ccn6CCN6CCOCC6)c5)nn34)cc2c1
InChIKey: FDDYVMVIJOVPSQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) preincubated for 10 mins followed by substrate and ATP addition measured after 50 mins by fluorescence based microtiter-plate reader analysis
Measurement: IC50 = 110.6 nM (pChEMBL 6.960000038146973)
Descriptors: MW 489.58, ALogP 4.22, HBA 8, HBD 0, PSA 73.37, QED 0.35
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O)Nc1ccc(F)cc1F
InChIKey: WNNYXKZYAUWGQX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition by DTNB based Ellman's colorimetric method
Measurement: IC50 = 1156 nM (pChEMBL 5.940000057220459)
Descriptors: MW 418.4, ALogP 3.89, HBA 5, HBD 1, PSA 76.88, QED 0.53
Compound (SMILES): CC(c1nc(-c2cc(NCc3ccc(C(=O)O)cc3)cc(C(F)(F)F)c2)no1)c1cccc2ccccc12
InChIKey: CXDPFGMSBKTWTA-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 PLpro using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 20 sec shaking for 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 517.51, ALogP 7.37, HBA 5, HBD 2, PSA 88.25, QED 0.23
Compound (SMILES): Cc1ccc(Cn2c(NCCc3c[nH]c4ccccc34)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: RNBSYOSVBOWLQC-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at human GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 442.52, ALogP 2.93, HBA 7, HBD 2, PSA 89.64, QED 0.42
Compound (SMILES): COc1cc(C2NCCc3c2[nH]c2ccccc32)ccc1OCc1ccc(C(C)(C)C)cc1
InChIKey: ZTCPMZFRBJIAIQ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) by radiometric-based scintillation proximity assay
Measurement: IC50 = 42800 nM (pChEMBL 4.369999885559082)
Descriptors: MW 440.59, ALogP 6.29, HBA 3, HBD 2, PSA 46.28, QED 0.38
Compound (SMILES): CC(C)c1ccccc1C1CCCN1c1ccc(-c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c([N+](=O)[O-])c3)c(Oc3cnc4[nH]ccc4c3)c2)cc1
InChIKey: YUYMDUCFGJPBLP-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 814.97, ALogP 9.35, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): N[C@H]1CCCN(C(=O)c2ccc(-c3ccc4ncc(-c5cc6ccccc6o5)n4n3)cc2)C1
InChIKey: WCADNSJQHAGKBX-FQEVSTJZSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 437.5, ALogP 4.37, HBA 6, HBD 1, PSA 89.66, QED 0.45
Compound (SMILES): Cn1nccc1Nc1ncc(Cl)c(-c2csc(C(=O)NCc3ccc(Cl)c(Cl)c3)c2)n1
InChIKey: VMXCCXLKEJBZPZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) assessed as luminescence in presence of ATP incubated for 90 mins by ADP-Glo kinase assay
Measurement: IC50 = 1.52 nM (pChEMBL 8.819999694824219)
Descriptors: MW 493.81, ALogP 5.57, HBA 7, HBD 2, PSA 84.73, QED 0.37
Compound (SMILES): Cc1ccc(C(=O)N(CCCNC(=O)CCCCCCCCN2CCN(S(=O)(=O)c3ccc(NC(=S)NCc4cccnc4)cc3)CC2)[C@@H](C2=Nc3cc(Cl)ccc3CN2Cc2ccccc2)C(C)C)cc1
InChIKey: YDQXEIJEBCQNQZ-IONAWPRUSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin)
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 1032.82
Compound (SMILES): COc1cc(OC(=O)c2cccc(-c3ccccc3)c2C)ccc1CNC[C@@H](O)CO
InChIKey: SFWIUIYKYBYQNA-HXUWFJFHSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 302.13 nM (pChEMBL 6.519999980926514)
Descriptors: MW 421.49, ALogP 3.33, HBA 6, HBD 3, PSA 88.02, QED 0.36
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4ccc(C5CCOCC5)cc4)cc23)cc1OC
InChIKey: FBVLBABBNHSLQA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) preincubated for 10 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 95.76 nM (pChEMBL 7.019999980926514)
Descriptors: MW 414.51, ALogP 5.81, HBA 4, HBD 1, PSA 56.37, QED 0.45
Compound (SMILES): C(#Cc1cc2n(n1)CCCN2c1ccnc(Nc2ccc3c(c2)OCO3)n1)c1ccccn1
InChIKey: RQAMPUTZRHWTPT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 437.46, ALogP 3.48, HBA 9, HBD 1, PSA 90.22, QED 0.49
Compound (SMILES): CC(=O)Nc1nc2cc(Cl)c(Nc3nc(=O)n(Cc4ncn(C)n4)c(=O)n3Cc3cc(F)c(F)c(Cl)c3)cc2s1
InChIKey: PRHXADRFGATOPS-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLp by mass spectrometry
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 608.42, ALogP 3.53, HBA 12, HBD 2, PSA 141.62, QED 0.27
Compound (SMILES): N#Cc1ccc(-c2ccc(CO[C@H]3CO[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(Cl)c2)cc1
InChIKey: FNDKAWXTRRWIEZ-XNTOXWQXSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Displacement of fluorescent tracer 3'-chloro-N-(2-(3-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)thioureido)ethyl)-4'-(alpha-D-mannopyranosyloxy)biphenyl-4-carboxamide from Escherichia coli F18 full-length FimH expressed in Escherichia coli HM125 assessed as dissociation constant incubated for 24 hrs by competitive binding based fluorescence polarization assay
Measurement: Kd = 37840 nM (pChEMBL 4.420000076293945)
Descriptors: MW 419.86, ALogP 1.24, HBA 7, HBD 4, PSA 123.17, QED 0.57
Compound (SMILES): Cn1c(=O)n(C2CCCC2)c2cc(Nc3ccccc3O)ncc21
InChIKey: IDACVQJLJATWDT-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 324.38, ALogP 3.3, HBA 6, HBD 2, PSA 72.08, QED 0.73
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: IRMCCOKMDYKCOY-CMDAFTHHSA-N
Target: Methylcytosine dioxygenase TET1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFU7
Assay: Inhibition of N-terminal 3xFlag-tagged recombinant human TET1 catalytic domain (E1418 to V2136 residues) expressed in baculovirus infected Sf9 cells using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 1845.07
Compound (SMILES): Cn1cc2c(n1)c(=O)n(-c1cccnc1C1CC1)c1cc(Cl)c(F)cc21
InChIKey: LJPOSFHRBZRBMV-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine incubated for 30 mins by colorimetric phosphate assay
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 368.8, ALogP 3.94, HBA 5, HBD 0, PSA 52.71, QED 0.54
Compound (SMILES): Cc1ccc(N(CC(=O)NC2CCCCC2)C(=O)Cc2ccc(C(=O)NO)cc2)cc1
InChIKey: BYOBHPAJSXZBSI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal his/FLAG-tagged full length human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 insect cells using ZMAL-(Z-Lys(Ac)-AMC as substrate measured for 90 mins by microplate reader analysis
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 423.51, ALogP 3.14, HBA 4, HBD 3, PSA 98.74, QED 0.47
Compound (SMILES): C[C@H](CCC[C@@H](C)[C@H]1CC[C@@H]2C1CC[C@H]1[C@H]2CC[C@H]2C[C@@H](O[C@@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]4O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]6O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]6OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]5OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]4OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]3OS(=O)(=O)[O-])CC[C@@]21C)CN=[N+]=[N-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: GOUJEWYSRPTFRW-FHGIYNKSSA-A
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant human heparanase expressed in Insect cells assessed as fondaparinux cleavage by measuring disaccharide product incubated for 18 to 21 hrs
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 2105.06
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCOCC(=O)Nc2ccc(C(=O)Nc3ccccc3N)cc2)C(C)(C)C)cc1
InChIKey: QANLZMZKZIPVPD-DRTKLYQKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 854.09, ALogP 6.45, HBA 10, HBD 6, PSA 205.08, QED 0.04
Compound (SMILES): Cc1ccc(Cl)c(C(=O)N[C@@H](CNC(=O)Cn2c(=O)[nH]c3ncncc32)C(=O)O)c1F
InChIKey: NOWFLJYSWCXTKI-JTQLQIEISA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human Integrin alphaVbeta1 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 450.81, ALogP 0.22, HBA 7, HBD 4, PSA 159.07, QED 0.4
Compound (SMILES): CC(=O)Nc1ccc(Cn2c(NCCc3c[nH]c4ccccc34)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: VPRCTSSZUDAEOP-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at human GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 485.55, ALogP 2.58, HBA 8, HBD 3, PSA 118.74, QED 0.33
Compound (SMILES): COCCNc1ccc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)cc1-n1cnnc1
InChIKey: ZMKCLQPNDOFNTG-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of NLuc-fused CSNK2A2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 430.48, ALogP 2.56, HBA 11, HBD 3, PSA 130.01, QED 0.34
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccc(C(=O)O)cc2)n(C)c1=O
InChIKey: LZNXSJDIKKLFDD-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at human GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.51, ALogP 2.32, HBA 8, HBD 3, PSA 126.94, QED 0.33
Compound (SMILES): COc1cc2c(-c3ccc(CNS(N)(=O)=O)c(F)c3)n[nH]c(=O)c2cc1OC
InChIKey: XOEWUVMIMVYZQH-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human ENPP1 using 2',3'-cGAMP as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 90 mins by ADP-Glo assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 408.41, ALogP 1.04, HBA 6, HBD 3, PSA 136.4, QED 0.56
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=S)Nc3cccc(S(N)(=O)=O)c3)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: XQYWWPYXLVTVBQ-PDOICOKGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 (alpha) catalytic activity assessed as inhibition constant by CO2 hydration - stopped-flow kinetic assay
Measurement: Ki = 598.1 nM (pChEMBL 6.21999979019165)
Descriptors: MW 563.68, ALogP 0.99, HBA 7, HBD 5, PSA 170.93, QED 0.24
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(NC(=O)C3CCN(C(=O)/C=C/c4cccnc4)CC3)cc2)n1
InChIKey: DACYYKWDCIPOGP-JWFSSGQFSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 60 mins in presence of NADPH by fluorescence microplate reader
Measurement: IC50 = 289.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 583.69, ALogP 4.92, HBA 8, HBD 2, PSA 129.65, QED 0.34
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)C1(F)CC1)C(C)(C)C)N(C#N)Cc1ccc(Cl)cc1
InChIKey: SKYFHUQPZMDGOK-XZOQPEGZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate preincubated for 5 mins followed by enzyme addition and measured after 60 mins by fluorometric assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 542.06, ALogP 3.76, HBA 5, HBD 2, PSA 105.54, QED 0.27
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: QXJUTFDGJCERQX-FMVQCECXSA-N
Target: Methylcytosine dioxygenase TET1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFU7
Assay: Inhibition of N-terminal 3xFlag-tagged recombinant human TET1 catalytic domain (E1418 to V2136 residues) expressed in baculovirus infected Sf9 cells using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 1819.13
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(-c3ccc4ncc(-c5cc6ccccc6o5)n4c3)cc2)CC1
InChIKey: JMOODDNVNBVCOJ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 464.57, ALogP 5.58, HBA 5, HBD 0, PSA 53.99, QED 0.35
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](N)CCCCNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(=O)O)NC1=O
InChIKey: FUCFCQJDVXDRBH-XUUMBCHKSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) assessed as dissociation constant incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 2414 nM (pChEMBL 5.619999885559082)
Descriptors: MW 1030.06
Compound (SMILES): COc1ccc(-c2cccnc2)cc1C(=O)N[C@@H]1[C@H](C(=O)Nc2cccc(S(=O)(=O)C(F)(F)F)c2)[C@H]2C=C[C@@H]1C2
InChIKey: PUWPUVFUYJEOAJ-ISNLERQRSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in T-Rex-CHO-K1 cells assessed as stimulation of cAMP production incubated for 45 mins by HTRF assay
Measurement: EC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 571.58, ALogP 4.61, HBA 6, HBD 2, PSA 114.46, QED 0.4
Compound (SMILES): COCCn1c(=O)n(C2CCCC2)c2cc(Nc3ccc(OC)cc3C)ncc21
InChIKey: CSRATJPPKHUJHN-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 396.49, ALogP 4.02, HBA 7, HBD 1, PSA 70.31, QED 0.65
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4ccc(N5CCN(C)CC5)cc4)cc23)cc1OC
InChIKey: RNPJRAAGMNVEJU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) preincubated for 10 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 428.54, ALogP 4.67, HBA 5, HBD 1, PSA 53.62, QED 0.5
Compound (SMILES): O=C1CN(c2c(O)cc3c(c2F)CCN(CCCC2CC2)CC3)S(=O)(=O)N1
InChIKey: WIEVNAOGAZIKSO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human PTPN2 using DiFMUP as substrate by fluorescence based phosphatase assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 397.47, ALogP 1.3, HBA 5, HBD 2, PSA 89.95, QED 0.78
Compound (SMILES): N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)c3ccc(N4CCC(CC5CN(CCCC(F)(F)C(F)(F)F)C5)CC4)nn3)CC2)cc1Cl
InChIKey: UEJQCTSMNQMUBY-SOAUALDESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) transfected in HEK293T cells co-transfected with luciferase reporter gene assessed as inhibition of transcriptional activity incubated for 18 to 20 hrs by luminescence plate reader analysis
Measurement: IC50 = 311.27 nM (pChEMBL 6.510000228881836)
Descriptors: MW 669.14, ALogP 6.64, HBA 7, HBD 1, PSA 94.38, QED 0.27
Compound (SMILES): COc1ccc(C(=O)Nc2nnc(-c3ccccc3)s2)c(NS(=O)(=O)c2ccc(F)cc2)c1
InChIKey: FQGHVQCCOYNNIX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: Inhibition of USP2 (267 to 599 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using ubiquitin-rhodamine-110 as substrate preincubated with compound for 30 mins followed by substrate addition measured after 30 mins by fluorometric assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 484.53, ALogP 4.41, HBA 7, HBD 2, PSA 110.28, QED 0.4
Compound (SMILES): Cc1ccc(NC2CCC(C(=O)O)CC2)cc1-c1noc(C(C)c2cccc3ccccc23)n1
InChIKey: WHLARTMNXALAHU-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 PLpro using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 20 sec shaking for 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 455.56, ALogP 6.41, HBA 5, HBD 2, PSA 88.25, QED 0.35
Compound (SMILES): O=C(c1ccccc1Cl)c1cccn1Cc1ccc(O)cc1
InChIKey: YFRDULUJBAIREC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane incubated for 90 mins by competition binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.77, ALogP 4.13, HBA 3, HBD 1, PSA 42.23, QED 0.74
Compound (SMILES): O=C(NCCCOc1cccc([C@](O)(C(=O)O[C@H]2CCCN(Cc3ccccc3)C2)c2ccccc2)c1)c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1.O=CO
InChIKey: SSZQPLHPTMQPFE-OUGVSBSMSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of Scopolamine methyl chloride,[N-methyl-3H] from human muscarinic M3 receptor assessed as inhibition constant incubated for 2 hrs by Microbeta scintillation counter
Measurement: Ki > 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 810.95, ALogP 5.7, HBA 10, HBD 6, PSA 173.45, QED 0.05
Compound (SMILES): CC(c1nc(-c2ccc(NCc3ccc(C(=O)O)s3)cc2)no1)c1cccc2ccccc12
InChIKey: MUHHTRGUTKRVRJ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 PLpro using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 20 sec shaking for 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 455.54, ALogP 6.41, HBA 6, HBD 2, PSA 88.25, QED 0.29
Compound (SMILES): C/C=C/C(=O)Nc1cc(O)ccc1/C=C/c1cc(O)cc(O)c1
InChIKey: PHCOUNBLHGWXQK-MQQKCMAXSA-N
Target: E3 ubiquitin-protein ligase pellino homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FA3
Assay: Binding affinity to PELI1 FHA domain (unknown origin) expressed in Escherichia coli BL21(DE3) competent cell measured after 1 min by fluorescence quenching assay
Measurement: Kd = 86900 nM (pChEMBL 4.059999942779541)
Descriptors: MW 311.34, ALogP 3.49, HBA 4, HBD 4, PSA 89.79, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(-c4ccc(Cl)nc4)cn(C)c3c2)cc1C#Cc1cnc2cccnn12
InChIKey: CKANBOWLSUMQDX-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to ROR1 kinase domain (453 to 783 residues) (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 516.99, ALogP 5.9, HBA 6, HBD 1, PSA 77.11, QED 0.23
Compound (SMILES): COc1cc(C(=O)NCCCOc2cccc([C@](O)(C(=O)OCC3CCN(Cc4ccccc4)CC3)c3ccccc3)c2)ccc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: BEAHWTUOXGWPGA-MQYYMTMWSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of Scopolamine methyl chloride,[N-methyl-3H] from human muscarinic M3 receptor assessed as inhibition constant incubated for 2 hrs by Microbeta scintillation counter
Measurement: Ki = 0.01995 nM (pChEMBL 10.699999809265137)
Descriptors: MW 855, ALogP 5.96, HBA 11, HBD 6, PSA 182.68, QED 0.04
Compound (SMILES): O=C(O)c1csc2cc(N3CCC4(CC3)CC(COCc3c(-c5c(F)cccc5Cl)noc3C3CC3)C4)ccc12
InChIKey: OIXZBKBOLVTAQF-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD using SRCI coactivator peptide by Alphascreen assay
Measurement: EC50 = 1934.5 nM (pChEMBL 5.710000038146973)
Descriptors: MW 581.11, ALogP 8.14, HBA 6, HBD 1, PSA 75.8, QED 0.23
Compound (SMILES): COc1ccc(-c2cccc(C(N)=O)c2)cc1/C=N/Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIKey: SKOJFUOXYAAPIU-LGJNPRDNSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 RNase H
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 473.51, ALogP 4.94, HBA 8, HBD 2, PSA 132.74, QED 0.21
Compound (SMILES): COc1ccc(-c2c3c(C4CC4)n[nH]c3cc[n+]2[O-])cc1
InChIKey: BHDSSDGGQRRPCH-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2a (unknown origin) using methionine and ATP as substrate assessed as reduction in S-adenosyl-L-methionine formation incubated for 300 mins by RapidFire-Mass Spectrometry analysis
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 281.32, ALogP 2.75, HBA 3, HBD 1, PSA 64.85, QED 0.59
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCC(CCn3nc(-c4ccc5[nH]ccc5c4)c4c(N)ncnc43)CC2)cc1
InChIKey: YBEZLSDCTNPUIW-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of ALK5 signaling in mouse NIH3T3 cells transfected with (CAGA)12-luciferase reporter incubated for 18 hrs in presence of TGF-beta1 by dual-luciferase reporter assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 557.72, ALogP 5.35, HBA 7, HBD 2, PSA 122.79, QED 0.29
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccc(F)c(F)c2)n(C)c1=O
InChIKey: MRSMNPVSASLYOO-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at human GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 464.48, ALogP 2.9, HBA 7, HBD 2, PSA 89.64, QED 0.4
Compound (SMILES): Cc1cc(C#N)ncc1Oc1cc(Nc2ccc(C(=O)N3C[C@@H]4CCN(C)[C@@H]4C3)cn2)c2ncn(C)c2n1
InChIKey: KNVMXRMFAFMEPO-GHTZIAJQSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of N-terminal GST-tagged recombinant human TYK2 (871 to 1187 residues) expressed in Sf21 cells using polyGT substrate incubated for 120 mins in presence of ATP by Topcount method
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 509.57, ALogP 3.25, HBA 10, HBD 1, PSA 125.09, QED 0.43
Compound (SMILES): Cc1ccc(/C=C2\CC(=O)N(CCCCCCC(=O)NO)C2=O)cc1
InChIKey: MBZUWHZKVVZPHX-FOWTUZBSSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 incubated for 10 mins followed by fluorogenic substrate addition by fluorescence based analysis
Measurement: IC50 = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 344.41, ALogP 2.59, HBA 4, HBD 2, PSA 86.71, QED 0.25
Compound (SMILES): CCn1cc2c(n1)c(=O)n(-c1cccnc1)c1cc(Cl)ccc21
InChIKey: HTOSXLRRHMIOAU-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine incubated for 30 mins by colorimetric phosphate assay
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 324.77, ALogP 3.41, HBA 5, HBD 0, PSA 52.71, QED 0.57
Compound (SMILES): CCCCCOc1ccc2oc(=O)cc(C3SC(N(C(C)=O)[C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)=NN3C(C)=O)c2c1
InChIKey: KBUPLFGNIRSTAA-SBGCJBKISA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 747.78, ALogP 3.16, HBA 16, HBD 0, PSA 206.85, QED 0.13
Compound (SMILES): CCC(=O)NCC(C)(C)c1c2n(c3ccc(OC)cc13)CCc1ccccc1-2
InChIKey: NWQFJWGPQMAIOT-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity to human MT1 receptor assessed as inhibition constant
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 376.5, ALogP 4.68, HBA 3, HBD 1, PSA 43.26, QED 0.7
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3cn4c(-c5cc6ccccc6o5)cnc4cn3)cc2)CC1
InChIKey: GXGBEOFIFZVLQU-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 = 6.13 nM (pChEMBL 8.210000038146973)
Descriptors: MW 437.5, ALogP 4.2, HBA 6, HBD 0, PSA 66.88, QED 0.42
Compound (SMILES): C[C@H](N)CN(C)c1ccc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)cc1-n1cnnc1
InChIKey: UWOHSRXULMKGTM-AWEZNQCLSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of NLuc-fused CSNK2A2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 443.52, ALogP 2.28, HBA 11, HBD 3, PSA 138.01, QED 0.37
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4C5CCC4CN(C)C5)cc3)nc2n1-c1cccc(-c2cccnn2)n1
InChIKey: QZHHFSLPPHMALI-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 (215 to 647 residues) using polyornithine/tyrosine (4:1) as substrate incubated for 5 mins in presence of ATP by micro beta plate reader analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 546.64, ALogP 3.65, HBA 11, HBD 1, PSA 109.89, QED 0.31
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(N3CC[N+](C)(C)CC3)cc2)n1.[I-]
InChIKey: ODALIESSOHQJKR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Agonist activity at human alpha9alpha10 nAChR expressed as xenopus laevis oocytes assessed as increase in receptor desensitization measured after 120 secs by two-electrode voltage-clamp electrophysiology method
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 325.44, ALogP 2.54, HBA 3, HBD 1, PSA 45.23, QED 0.88
Compound (SMILES): FC1(F)CCN(Cc2cncc(-c3ccc4[nH]nc(C#Cc5ccsc5)c4c3)c2)C1
InChIKey: KHCRLYBGKQSNAI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin) incubated for 10 mins in presence of ATP
Measurement: IC50 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 420.49, ALogP 4.93, HBA 4, HBD 1, PSA 44.81, QED 0.48
Compound (SMILES): Cc1cc(F)c(C(=O)Nc2cccc3c2OC[C@H](CO)n2cnnc2-3)cc1-n1cnc(C2CC2)c1
InChIKey: XJWWGDYUGKRMTJ-INIZCTEOSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: RBC Kinase Assay Protocol: Base Reaction buffer: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, and 1% DMSO were used for the assay.Myelin base protein (MPB) was prepared in freshly prepared Base Reaction Buffer. 20 ng of ASK1 kinase was delivered into the substrate solution and gently mixed. Compounds in DMSO were delivered into the kinase reaction mixture (final DMSO concentration 1%). Commercially available 33P-ATP was delivered into the reaction mixture to initiate the reaction. The kinase reaction was incubated for 120 min. at room temperature. Reactions were spotted onto P81 ion exchange paper (Whatman #3698-915). Filters were washed extensively in 0.75% Phosphoric acid. Radioactivity on filters was read, and IC50 values were determined.
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 474.5, ALogP 3.63, HBA 8, HBD 2, PSA 107.09, QED 0.46
Compound (SMILES): CCCCN1CCN(CC2CCc3c(c4cc(F)ccc4n3Cc3ccc(C(=O)NO)cc3)C2=O)CC1
InChIKey: UFEZNUXNQDUPJS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human recombinant HDAC6 expressed in Spodoptera frugiperda incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 506.62, ALogP 4.11, HBA 6, HBD 2, PSA 77.81, QED 0.36
Compound (SMILES): O=C(CCCCCCN1C(=O)C/C(=C\c2cccc(Cl)c2)C1=O)NO
InChIKey: PZHJFCSWCOJMME-GXDHUFHOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 incubated for 10 mins followed by fluorogenic substrate addition by fluorescence based analysis
Measurement: IC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 364.83, ALogP 2.94, HBA 4, HBD 2, PSA 86.71, QED 0.24
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(-c3csc(C(=O)N[C@H](CO)c4cccc(Cl)c4)c3)n2)ccn1
InChIKey: GXFXDLWUHXTPMX-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) assessed as luminescence in presence of ATP incubated for 90 mins by ADP-Glo kinase assay
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 500.41, ALogP 5.42, HBA 7, HBD 3, PSA 100.03, QED 0.31
Compound (SMILES): Cc1c(-n2c(-c3ccc4ccccc4c3)cs/c2=N\c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIKey: XDCYCEGYMNEAKV-KTMFPKCZSA-N
Target: Sterol 24-C-methyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O74198
Assay: Inhibition of recombinant Candida albicans SC5314 Erg6 methyltransferase activity using zymosterol as substrate incubated for 15 mins followed by substrate addition by liquid scintillation counter analysis
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 488.62, ALogP 6.39, HBA 6, HBD 0, PSA 44.22, QED 0.28
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCC3(CC2)CC(N2CCCC2c2ccccc2C2CC2)C3)cc1Oc1cnc2[nH]ccc2c1
InChIKey: IVXFXSGHRVGVIZ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 0.049 nM (pChEMBL 10.3100004196167)
Descriptors: MW 860.05, ALogP 8.68, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): COC(=O)CC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1[nH]c(C)c(Br)c1Cl)CC2
InChIKey: CPRWBXAOXHLKLE-QMMMGPOBSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in enzyme-mediated supercoiling of relaxed plasmid by fluorescence polarization assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 489.78, ALogP 2.98, HBA 6, HBD 3, PSA 113.18, QED 0.44
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1cn(-c2cc(F)cc(F)c2)c2nccc(Cl)c12
InChIKey: RDVDQOOMBVIMIW-VIFPVBQESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 440.85, ALogP 3.96, HBA 8, HBD 3, PSA 131.46, QED 0.44
Compound (SMILES): O=S(=O)(Cc1ccccc1)Nc1c(F)cc(Oc2ncccc2-c2ccnc(N[C@@H]3CNC[C@H](CF)C3)n2)c(F)c1F
InChIKey: RLYAIHDUTSGWSP-OALUTQOASA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha RNase activity (unknown origin) using XBP1 as substrate preincubated for 1 hr followed by thapsigargin stimulation for 5 hrs by One-Glo luciferase reagent based luminescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 602.61, ALogP 5.05, HBA 8, HBD 3, PSA 118.13, QED 0.17
Compound (SMILES): Cc1ccc(NC(=O)c2cccn2Cc2ccc(F)cc2)cc1
InChIKey: QCRQAWHFBOKHFZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane incubated for 90 mins by competition binding assay
Measurement: IC50 = 6130 nM (pChEMBL 5.210000038146973)
Descriptors: MW 308.36, ALogP 4.24, HBA 2, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): COCOc1ccc(-c2cn(C)c3cc(NC(=O)c4ccc(C)c(C#Cc5ccc(NC(C)=O)nc5)c4)ccc23)cc1
InChIKey: XJNHYBNQAHAEDU-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to ROR1 kinase domain (453 to 783 residues) (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 558.64, ALogP 6.14, HBA 6, HBD 2, PSA 94.48, QED 0.18
Compound (SMILES): Cc1ccccc1NC(=O)c1cn(CC(=O)NCCc2ccc(Cl)cc2)c2cc(N3CCCCC3)ccc2c1=O
InChIKey: BLDQFKBECSDBNS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14694
Assay: Inhibition of human USP10 deubiquitinase activity using Ubiquitin 7-amino-4-carbamoylmethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorometric assay
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 557.09, ALogP 5.56, HBA 5, HBD 2, PSA 83.44, QED 0.3
Compound (SMILES): COc1c(Br)cccc1N1CC(c2nc3ccccc3n2C)CC1=O
InChIKey: BMWGSISFWYRFTJ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of N-terminal his 6 tagged Staphylococcus aureus Fabi (1 to 771 residues) expressed in Escherichia coli BL21 incubated for 30 mins in presence of NADPH by fluorescence based microplate reader analysis
Measurement: IC50 = 198.8 nM (pChEMBL 6.699999809265137)
Descriptors: MW 400.28, ALogP 3.86, HBA 4, HBD 0, PSA 47.36, QED 0.67
Compound (SMILES): Cc1ccc(Sc2nc3ccccc3[nH]2)cc1
InChIKey: YZZISVLCNDFVCZ-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of Hepatitis B virus core protein expressed in HBC cells derived from HEK293T cells assessed as reduction in HBcAg level incubated for 6 hrs by Nano-glo luciferase assay
Measurement: IC50 = 6810 nM (pChEMBL 5.170000076293945)
Descriptors: MW 240.33, ALogP 4.02, HBA 2, HBD 1, PSA 28.68, QED 0.73
Compound (SMILES): CC[C@H](Nc1nc(N)nc(N)c1C#N)c1cn(-c2cccnc2)c2nccc(Cl)c12
InChIKey: ZFPYOABJQJGKMW-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 419.88, ALogP 3.46, HBA 9, HBD 3, PSA 144.35, QED 0.45
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1COC(=O)/C=C/c1ccn2ccnc2c1
InChIKey: UPXLWYLBQYMTKI-SDNWHVSQSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-L1 (unknown origin) incubated for 15 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 475.55, ALogP 6.14, HBA 6, HBD 0, PSA 65.72, QED 0.21
Compound (SMILES): Cn1cc[nH]c1=[Se]
InChIKey: CACMOFJOXKRQIJ-UHFFFAOYSA-N
Target: Lactoperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P22079
Assay: Inhibition of LPO (unknown origin)-mediated L-tyrosine nitration incubated for 20 mins in presence of H2O2 and sodium nitrite by RP-HPLC analysis
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 161.07
Compound (SMILES): COc1cccc(/C=C2\Oc3cc(OCC(=O)N4CC(O)C[C@H]4C(=O)O)ccc3C2=O)c1
InChIKey: UYFWMFUZOVXVQT-IJKAKZEKSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Inhibition of VHL (unknown origin) (1 to 213 residues)/ElonginC/ElonginB expressed in Escherichia coli BL21 (DE3) using (FAM)-labeled HIF-1alpha peptide as substrate incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 439.42, ALogP 1.74, HBA 7, HBD 2, PSA 122.6, QED 0.65
Compound (SMILES): CCC(CC)C(=O)Nc1ccc2c(c1)/C(=C/c1ncc[nH]1)C(=O)N2
InChIKey: LTYKUEQIXBBIJL-UVTDQMKNSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by hotspot assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 324.38, ALogP 3.28, HBA 3, HBD 3, PSA 86.88, QED 0.74
Compound (SMILES): Nc1nc(-c2ccccn2)nn1C(=O)c1ccc(N2CCN(C3COC3)CC2)c2ccccc12
InChIKey: RPDOPYXHPFECBW-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of FXIIa (unknown origin) using H-D-Pro-Phe-Arg-pNA as substrate incubated for 20 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 455.52, ALogP 2.28, HBA 9, HBD 1, PSA 102.4, QED 0.5
Compound (SMILES): Cc1noc2c1C(=O)c1sc(C(=O)NCc3cccc(F)c3)cc1C2=O
InChIKey: DLQNQSJPXAVWCB-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of leukemia inhibitory factor-induced STAT3 transcriptional activity in human HeLa cells expressing 4SIE pretreated for 1 hr followed by LIF stimulation and measured after 4 hrs by firefly luciferase assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 370.36, ALogP 2.89, HBA 6, HBD 1, PSA 89.27, QED 0.6
Compound (SMILES): COc1cc(F)c(O[C@H]2CC[C@@H](C(=O)O)CC2)cc1C(=O)N[C@H]1[C@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@@H]2C=C[C@H]1C2
InChIKey: CSWZZXFOKXSAGC-QAXBYEPFSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in T-Rex-CHO-K1 cells assessed as stimulation of cAMP production incubated for 45 mins by HTRF assay
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 608.56, ALogP 5.57, HBA 5, HBD 3, PSA 113.96, QED 0.27
Compound (SMILES): O=C(c1ccc(O)cc1)N1Cc2c(O)cc(O)cc2CC1C1CCCCC1
InChIKey: JCBKZTHZEKGXLC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using KISGRLSPIMTEQ as substrate incubated for 30 mins in presence of ATP by UFLC-based fluorimetric analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 367.44, ALogP 3.95, HBA 4, HBD 3, PSA 81, QED 0.75
Compound (SMILES): NS(=O)(=O)c1cccc(CNS(=O)(=O)c2ccc(S(=O)(=O)F)cc2)c1
InChIKey: AXTOJCHSYTVKSK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Rate of protein modification at carbonic anhydrase II (unknown origin) fragment assessed as inhibition constant
Measurement: Ki < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 408.45, ALogP 0.47, HBA 6, HBD 2, PSA 140.47, QED 0.67
Compound (SMILES): O=C1CN2c3c(cccc3[C@@H]3CN(CCCOc4ccccc4)CC[C@@H]32)N1
InChIKey: LFAVKGRZUCSPEL-ICSRJNTNSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human 5-HT2A receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by competition binding based scintillation counter analysis
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 363.46, ALogP 3.09, HBA 4, HBD 1, PSA 44.81, QED 0.83