lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N(Cc2cccc3ccccc23)C[C@@H]2N(C(=O)NCCCCCCl)CCC(=O)N12
InChIKey: DWEARJICAQFWPE-KHMOSXFSSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Agonist activity at Staphylococcus aureus ClpP extracted from Escherichia coli BL21 (DE3) cells using alpha-casein as substrate assessed as substrate hydrolysis preincubated for 15 mins followed by substrate addition and measured after 2 hrs by SDS-PAGE analysis
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 513.08, ALogP 4.58, HBA 3, HBD 1, PSA 72.96, QED 0.39
Compound (SMILES): O=C(NC(C(=O)O)C1CC1)c1c(O)c2ccccc2n(OCC2CC2)c1=O
InChIKey: IECWQQSCSPALTI-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of full-length recombinant human BBOX using GBB/2-OG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by SPE-MS analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 372.38, ALogP 1.14, HBA 6, HBD 3, PSA 117.86, QED 0.67
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)C)C(N)=O
InChIKey: GUPKCQQJKBNCQO-GYUHMOPUSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of Hepatitis B virus capsid formation treated during cell-free wild type HBV Cp synthesis using wheat germ lysates and HBV Cp RNA by Denatured capsid assay based western blot analysis
Measurement: IC50 = 97800 nM (pChEMBL 4.010000228881836)
Descriptors: MW 1943.4
Compound (SMILES): Cc1ccc(-c2cc3c(NCC4CCN(C(=O)C5CCOCC5)CC4)ccnc3[nH]2)c(-c2ccccc2)c1
InChIKey: NRTKDDAKGAXOKW-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (2 to 257 residues) (unknown origin) expressed in transetta cells preincubated for 20 mins followed by probe addition and measured after 1 hr by fluorescence polarization analysis
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 508.67, ALogP 6.28, HBA 4, HBD 2, PSA 70.25, QED 0.32
Compound (SMILES): COc1ccc(-c2nc(C(=O)O)c(C)o2)cc1
InChIKey: AAGVOCGVJGNEII-UHFFFAOYSA-N
Target: RISC-loading complex subunit TARBP2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15633
Assay: Inhibition of TRBP in human HeLa cells transfected with pCIneo-luciferase microRNA-21 by measuring effective concentration in inhibition of microRNA-21 biogenesis by luciferase reporter assay
Measurement: EC50 = 10890 nM (pChEMBL 4.960000038146973)
Descriptors: MW 233.22, ALogP 2.36, HBA 4, HBD 1, PSA 72.56, QED 0.88
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)Nc1ccccc1N
InChIKey: VLIRIIYDPVUZGJ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 406.51, ALogP 4.86, HBA 6, HBD 2, PSA 101.03, QED 0.57
Compound (SMILES): CCC1(CC)C(=O)N(c2ccc(CN3CCc4cc5c(cc4C3)OCO5)cc2)C1=O
InChIKey: FAMPCQHVZURIIS-UHFFFAOYSA-N
Target: Presenilin-associated rhomboid-like protein, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H300
Assay: Inhibition of PARL (unknown origin) using Ac-RRRAVFKLA-aminomethyl coumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins by plate reader assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 406.48, ALogP 3.65, HBA 5, HBD 0, PSA 59.08, QED 0.56
Compound (SMILES): CN(C)c1ccc(-c2cccc3c2NC(=O)/C3=C\c2ccnc3ccccc23)cc1
InChIKey: WLJJXSXJCWAZDQ-KQWNVCNZSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 391.47, ALogP 5.46, HBA 3, HBD 1, PSA 45.23, QED 0.47
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(O)CC3)cc2OC)ncc1Cl
InChIKey: GPWHYPGVZKLGBW-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of Pyk2 kinase (unknown origin) by bioluminescent ADP-Glo kinase assay
Measurement: IC50 = 101.4 nM (pChEMBL 6.989999771118164)
Descriptors: MW 482.97, ALogP 3.95, HBA 8, HBD 4, PSA 111.64, QED 0.4
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4cccc5c4OCCO5)cn2)C3)cn1
InChIKey: JCDGCKSVDCRHJS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type RET (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 430.51, ALogP 3.39, HBA 7, HBD 0, PSA 59.95, QED 0.61
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)ncc2Cl)c1
InChIKey: RCXHJJGBHUSRPD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using poly (Glu:Tyr) as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 43.6 nM (pChEMBL 7.360000133514404)
Descriptors: MW 491.98, ALogP 4.41, HBA 7, HBD 3, PSA 102.49, QED 0.42
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(F)c(-c4ccc5c(c4)OC4(CCC(C)(C)CC4)CC5=O)n3)nc2)CC1
InChIKey: OTMJLNCKEMMJOS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) incubated for 60 mins in presence of ATP by plate reader based analysis
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 530.65, ALogP 5.48, HBA 8, HBD 1, PSA 83.48, QED 0.48
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3cccc(OC)c3)n2)cc1
InChIKey: NVIUFLKFXRPSCS-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using fluorscein-polyGT and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 108.96 nM (pChEMBL 6.960000038146973)
Descriptors: MW 418.38, ALogP 4.4, HBA 6, HBD 2, PSA 85.37, QED 0.62
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3[nH]c(C45CC6CC(CC(C6)C4)C5)nc3C)oc12
InChIKey: GYIQCAOGPGLUCM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD1 (42 to 168 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 = 8748 nM (pChEMBL 5.059999942779541)
Descriptors: MW 635.78, ALogP 8.74, HBA 6, HBD 2, PSA 93.28, QED 0.19
Compound (SMILES): CCS(=O)(=O)n1cc2c3cc(ccc31)OCCCCCCCCOc1cc(ccc1N1CCOCC1)Nc1ncc(Cl)c-2n1
InChIKey: WERCBZMVUQCLBT-UHFFFAOYSA-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 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 640.21, ALogP 6.64, HBA 10, HBD 1, PSA 107.81, QED 0.26
Compound (SMILES): Cc1cccc(NC(=O)c2cc(Oc3cnn(C)c3C(F)(F)F)cc(C)n2)n1
InChIKey: OYYKMCHMOQUFGG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated for 140 sec followed by glutamate addition at EC20 concentration for 125 sec and measured after 90 sec addition of glutamate at EC80 concentration by by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 391.35, ALogP 3.89, HBA 6, HBD 1, PSA 81.93, QED 0.73
Compound (SMILES): Cc1cc(C)cc(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3C)c2-c2ccc(C#N)c(F)c2)c1
InChIKey: ZFKQVJPPRNEPQO-QFIPXVFZSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST-tagged recombinant human LSD1 (172 to 852 residues) expressed in Baculovirus insect cells using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 453.57, ALogP 5.07, HBA 5, HBD 1, PSA 70.87, QED 0.47
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3ccccc3C)n2)cc1
InChIKey: KCYXOWNAFRMQJS-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using fluorscein-polyGT and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 175.29 nM (pChEMBL 6.760000228881836)
Descriptors: MW 402.38, ALogP 4.7, HBA 5, HBD 2, PSA 76.14, QED 0.65
Compound (SMILES): COc1ncnc(C2CC2)c1-c1nc(N2CCOCC2c2ccc(-c3nc(C(F)(F)F)cn3C(C)C)cc2)c2sc(C)cc2n1
InChIKey: IYANSKMRPKOJKP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of USP1/UAF1 (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based synergy H1 microplate reader analysis
Measurement: IC50 = 488.5 nM (pChEMBL 6.309999942779541)
Descriptors: MW 635.72, ALogP 7.38, HBA 10, HBD 0, PSA 91.08, QED 0.18
Compound (SMILES): CCNC(=O)COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=N/OCc2ccc(F)cc2)cc1
InChIKey: MYGWYBXAUVGDHC-ZVGARHQPSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 111.8 nM (pChEMBL 6.949999809265137)
Descriptors: MW 492.55, ALogP 5.08, HBA 6, HBD 1, PSA 78.38, QED 0.22
Compound (SMILES): CC(C)CN1C(=O)[C@H](NC(=O)c2ccc3c(c2)C[C@]2(C3)C(=O)Nc3ncccc32)C[C@@H]1c1ccccc1
InChIKey: KSYBYLQFPQKIMO-KQZWIPHESA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of 125I-hCGRP from human CLR/RAMP1 receptor expressed from HEK293 cell membrane coexpressing CLR/RAMP1 assessed as dissociation constant
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 494.6, ALogP 3.8, HBA 4, HBD 2, PSA 91.4, QED 0.56
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)c2cc1NC(=O)/C=C/[C@H]1CCCN1C
InChIKey: WSYMEEKOLSKCCU-DQACCSDVSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin)
Measurement: IC50 = 1.67 nM (pChEMBL 8.779999732971191)
Descriptors: MW 564.65, ALogP 5.5, HBA 10, HBD 2, PSA 118.8, QED 0.22
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)CCc4ccc(/C=C/C(=O)NO)cc4)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: WGQZHTUYTXDGTK-LZYBPNLTSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by fluorescence based assay
Measurement: IC50 = 925 nM (pChEMBL 6.03000020980835)
Descriptors: MW 685.2, ALogP 6.13, HBA 7, HBD 5, PSA 140.03, QED 0.06
Compound (SMILES): COC[C@H](NC(=O)c1cn(C2(C#N)CC2)cn1)C(=O)Nc1nc(-c2cccc(N3C[C@@H](C)O[C@@H](C)C3)n2)cs1
InChIKey: RMEYRICRIFMNLG-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 full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 550.65, ALogP 2.41, HBA 11, HBD 2, PSA 147.29, QED 0.41
Compound (SMILES): CN1CCN(c2ccc3c(c2)C2CC3CCN2C(=O)OCc2ccc(F)cc2)CC1
InChIKey: SLVKSBVWOUBKCY-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to TMEM97 (unknown origin) assessed as inhibition constant
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 409.51, ALogP 4.15, HBA 4, HBD 0, PSA 36.02, QED 0.76
Compound (SMILES): COCn1cc(-n2c(C)c(C(=O)Nc3cccc(C(=O)O)c3)c3cc(OC)c(Cl)cc32)cn1
InChIKey: JJTCEBQUBSTNTA-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate pre-incubated with compound for 20 min followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 468.9, ALogP 4.35, HBA 7, HBD 2, PSA 107.61, QED 0.42
Compound (SMILES): Cc1ccc(CC(=O)Nc2cc(C(=O)OC(C)C)cc(-c3nc4ccccc4[nH]3)c2)cc1
InChIKey: FIKKJKKJSKLAKM-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at human P2Y14R stably expressed in HEK293 cells assessed as inhibition of UDPG-induced cAMP accumulation incubated for 30 mins in presence of forskolin by cAMP-Glo assay
Measurement: IC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 427.5, ALogP 5.28, HBA 4, HBD 2, PSA 84.08, QED 0.41
Compound (SMILES): N#Cc1cccc(-c2cnn3c(NCCOCCO)cc(-c4ccccc4)nc23)c1
InChIKey: CNRUHSOONHKMAB-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 399.45, ALogP 3.36, HBA 7, HBD 2, PSA 95.47, QED 0.44
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(ccn5C(C)C(=O)N4)c3)CC2)c(F)n1
InChIKey: TYXRAPFGHJZSQQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) measured after 2 hrs by ELISA
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 436.49, ALogP 2.37, HBA 6, HBD 2, PSA 82.5, QED 0.61
Compound (SMILES): CCOC(=O)CCCOc1c(O)ccc2cc(-c3ccc(OC(F)F)c(OCC4CC4)c3)oc12
InChIKey: FYHUYBIVKXESFC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 (86 to 413 residues) extracted from Escherichia coli BL21 cells using 3H-cAMP/3H-cGMP as substrate preincubated with compound for 15 mins followed by substrate addition by liquid scintillation counter
Measurement: IC50 = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 476.47, ALogP 5.92, HBA 7, HBD 1, PSA 87.36, QED 0.26
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)Nc2ccc(CC(=O)NCc3ccc(-c4c[nH]c(N)n4)cc3)cc2)cc1
InChIKey: PFPYNIJRRPMKKN-UHFFFAOYSA-N
Target: Mannan-binding lectin serine protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00187
Assay: Inhibition of human MASP-2 (287 to 686 residues) using Z-Lys-SBzl as substrate incubated for 1 hr by plate reader based analysis
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 503.63, ALogP 4.44, HBA 5, HBD 4, PSA 129.97, QED 0.27
Compound (SMILES): COc1ccc(C(=O)CCC(=O)N2CCC(c3cc(OC(C)C)c(Nc4ncc(Cl)c(Nc5ccccc5S(=O)(=O)C(C)C)n4)cc3C)CC2)cc1
InChIKey: GRQNGHHJZPOZFW-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin) by Eurofins kinase profiler method
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 748.35, ALogP 8.27, HBA 10, HBD 2, PSA 139.82, QED 0.12
Compound (SMILES): COc1cc2c(N(C)C3CCN(C(C)C)CC3)nc(N3CCCCCCCCCCCC3)nc2cc1OCCCN1CCCCC1
InChIKey: ALWYLQZTUZOMNT-UHFFFAOYSA-N
Target: Chromodomain-helicase-DNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14646
Assay: Antagonist activity at N-terminal His-tagged human CHD1 (268 to 443 resideus) extracted from Escherichia coli Rosetta2 BL21(DE3)pLys using H3K4me2 biotinylated bait peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 636.97, ALogP 7.92, HBA 8, HBD 0, PSA 57.2, QED 0.24
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc3c(c2)CN(S(C)(=O)=O)CC3)n1
InChIKey: BAJFPGKNPYHMCF-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 475.57, ALogP 4.48, HBA 7, HBD 1, PSA 108.21, QED 0.52
Compound (SMILES): CCOc1cc(C(=O)Nc2ccccc2F)nn1Cc1ccc(C(=O)NO)cc1
InChIKey: VISVKZNTWXWVPU-UHFFFAOYSA-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 = 7.71 nM (pChEMBL 8.109999656677246)
Descriptors: MW 398.39, ALogP 2.84, HBA 6, HBD 3, PSA 105.48, QED 0.42
Compound (SMILES): O=C(CCCCn1c2ccc(OC(F)F)cc2c2[nH]c(=O)c3ccccc3c21)NO
InChIKey: PZDLZYKAFWFSSD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 415.4, ALogP 3.91, HBA 5, HBD 3, PSA 96.35, QED 0.24
Compound (SMILES): Cc1ccc(OCCN)cc1C(=O)N[C@H](C)c1cc(-c2cccs2)cc(-c2cccs2)c1
InChIKey: YLSAIVZICLUGPL-GOSISDBHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease (PLpro) by FRET analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 462.64, ALogP 6.28, HBA 5, HBD 2, PSA 64.35, QED 0.32
Compound (SMILES): CCn1ccc2c([C@](O)(c3ccc(C(F)(F)F)nc3)C3CC3)n(C)nc2c1=O
InChIKey: JSWGTSPCSPKLNF-GOSISDBHSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 392.38, ALogP 2.81, HBA 6, HBD 1, PSA 72.94, QED 0.74
Compound (SMILES): CCOC(=O)Cn1cc(-c2ccc3c(c2)ncn3-c2ccc(CC(=O)Nc3cc(C(C)(C)C)no3)cc2)cn1
InChIKey: CZUOHPLKNZLNEV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1 (unknown origin)
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 526.6, ALogP 4.92, HBA 9, HBD 1, PSA 117.07, QED 0.29
Compound (SMILES): O=C(CCCCCONC(=O)c1nc(-c2cc3ccccc3o2)cs1)NO
InChIKey: ZOQLZOMTJDQBGH-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using RHKKAc as fluorogenic substrate incubated for 90 mins by fluorescence based analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 389.43, ALogP 3.28, HBA 7, HBD 3, PSA 113.69, QED 0.29
Compound (SMILES): CO[C@@H]1CCN(c2nccc(Nc3cc4n(C5CCC6(CC5)OCCO6)c(C)cn4n3)n2)C[C@@H]1F
InChIKey: GAQRUWQPUKBNTR-RBUKOAKNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to EGFR L858R/T790M/C797S mutant (unknown origin) assessed as inhibition constant incubated for 30 mins in presence of ATP by Real-time fluorescence based analysis
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 485.56, ALogP 3.4, HBA 10, HBD 1, PSA 90.97, QED 0.59
Compound (SMILES): CSCC[C@H](NC(=O)N1CCCCC1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: OLYADQQSIVQYOB-INIZCTEOSA-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 full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 418.59, ALogP 4.07, HBA 5, HBD 2, PSA 74.33, QED 0.71
Compound (SMILES): COc1ccc(Cn2c(=O)[nH]c3c(c2=O)CN(Cc2cccc(C#N)c2)CC3)c(OC)c1
InChIKey: VYJFDGSBBPMYLB-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Activation of human ClpP using FITC-casein as substrate assessed as increase in proteolytic activity preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: EC50 = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 432.48, ALogP 2.03, HBA 7, HBD 1, PSA 100.35, QED 0.64
Compound (SMILES): CC[C@](O)(c1cnc(C(F)(F)F)c(Cl)c1)c1c2cnn(C3CC3)c(=O)c2nn1C
InChIKey: WZIQWAAQDHQYHG-KRWDZBQOSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 427.81, ALogP 3.18, HBA 7, HBD 1, PSA 85.83, QED 0.69
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(S(=O)(=O)c2ccccc2F)c2ccc(Cl)cc12
InChIKey: WFXHBIBVPREIBF-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) extracted from Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate in presence of FAC by Amplex Red assay
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 435.86, ALogP 3.43, HBA 6, HBD 1, PSA 85.6, QED 0.5
Compound (SMILES): [2H]C([2H])([2H])c1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: YIBOMRUWOWDFLG-VGIDZVCYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 reverse transcriptase incubated for 40 mins in presence of poly(rA) template/oligo(dT)16 primer by Pico-Green dye based analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 366.43, ALogP 4.99, HBA 6, HBD 2, PSA 97.42, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)[C@@H](N)CN)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: TZRISTNGMUDUGZ-VFNWGFHPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 PLpro extracted from Escherichia coli using Z-RLRGG-AMC as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 390.49, ALogP 2.86, HBA 4, HBD 4, PSA 110.24, QED 0.52
Compound (SMILES): Cc1c(-c2ccccc2)cccc1[C@H]1C[C@@H]1c1cc(OCC2CCCCC2)c(CN[C@@H](C)C(=O)O)cc1Cl
InChIKey: TWKXJADFJPVJOZ-GJDOKZOISA-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 interaction (unknown origin) by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 532.12, ALogP 8.11, HBA 3, HBD 2, PSA 58.56, QED 0.28
Compound (SMILES): Fc1cccc(-c2c[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)c1
InChIKey: SICSMGNFUSAPNE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using DYTKtide as substrate incubated for 60 mins in presence of ATP by ADP-gloreagent based multimode reader analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 361.42, ALogP 4.16, HBA 4, HBD 2, PSA 58.53, QED 0.58
Compound (SMILES): CC[C@H](NC(=O)c1cn(-c2c(F)cccc2F)c2nc(N3C[C@@H](O)CC3=O)ccc2c1=O)C(F)(F)F
InChIKey: DIMYWGSHDOILRA-ZBEGNZNMSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Positive allosteric modulator activity at human M2 receptor co-expressing mouse GIRK1 and rat GIRK4 subunits in CHO-DUKX cells assessed as changes in acetylcholine-induced membrane potential hyperpolarization by FLIPR analysis
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 510.42, ALogP 2.83, HBA 6, HBD 2, PSA 104.53, QED 0.51
Compound (SMILES): COc1ccc(N2CCN(c3ncnc4sc5c(c34)CCNC5)CC2)cc1.O=C(O)C(F)(F)F
InChIKey: KYLVBAXYVFEFCO-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant N-terminal his-6 tagged human CK2alpha extracted from Escherichia coli C41 (DE3) cells using H-RRRDDDSDDD-NH2 as substrate incubated for 10 mins in presence of ATP by radiometric kinase assay
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 381.51, ALogP 2.67, HBA 7, HBD 1, PSA 53.52, QED 0.75
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)CC1CN2CCC1CC2)c1ncc(-c2ccccc2)[nH]1
InChIKey: SAFCFXQUOABQPT-GITCGBDTSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) incubated for 30 mins by ALIS assay
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 450.63, ALogP 4.9, HBA 4, HBD 2, PSA 78.09, QED 0.45
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O
InChIKey: MBKQNDMMKBYOFY-FCKDALLLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using Dabcyl-TSAVLWSGFRICMK-Edans as substrate preincubated for 10 mins by microplate reader analysis
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 1693.95
Compound (SMILES): C[S+]([O-])c1ccccc1NC(=O)c1ccc(-c2cccc3ccccc23)o1
InChIKey: VEDFVOUZQXLEHM-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.45, ALogP 5.09, HBA 3, HBD 1, PSA 65.3, QED 0.51
Compound (SMILES): C[C@H](NC(=O)c1cn(-c2c(F)cc(F)cc2F)c2nc(N3C[C@@H](O)[C@H](O)C3)c(F)cc2c1=O)C(F)(F)C(F)(F)F
InChIKey: VTFWALACVWFKNO-OCJYXSBASA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Positive allosteric modulator activity at human M2 receptor co-expressing mouse GIRK1 and rat GIRK4 subunits in CHO-DUKX cells assessed as changes in acetylcholine-induced membrane potential hyperpolarization by FLIPR analysis
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 584.4, ALogP 2.8, HBA 7, HBD 3, PSA 107.69, QED 0.4
Compound (SMILES): N#CC1=C2N=C(N)c3ccccc3N2C2=C(C(=O)CCC2)C1c1cc2ccccc2s1
InChIKey: WIEZBKMGAZZPGM-UHFFFAOYSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92835
Assay: Inhibition of human SHIP-1 (397 to 715 residues) catalytic domain expressed in Rosetta DE3 BL21 cells using 1-(1,2-dioctanoylphosphatidyl) inositol-3,4,5-trisphosphate as substrate by malachite green based spectramax microplate reader analysis
Measurement: IC50 = 40200 nM (pChEMBL 4.400000095367432)
Descriptors: MW 422.51, ALogP 4.97, HBA 6, HBD 1, PSA 82.48, QED 0.6
Compound (SMILES): Nc1nc2cc(CC[C@H]3C[C@@H](n4ccc5c(N6CC7(COC7)C6)ncnc54)[C@H](O)[C@@H]3O)ccc2cc1Br
InChIKey: PCCHPZJUVUQIOW-VAFVZNMKSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using histone H4/SAM as substrate incubated for 150 mins by AlphaLISA assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 565.47, ALogP 3.08, HBA 9, HBD 3, PSA 122.55, QED 0.34
Compound (SMILES): CCCCCC(=O)Nc1nc(C)c(-c2ccc(OC)c(S(=O)(=O)NCc3ccc(F)c(F)c3)c2)s1
InChIKey: GGDBNOXQOFRIOT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4KIII-beta (unknown origin)
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 523.63, ALogP 5.4, HBA 6, HBD 2, PSA 97.39, QED 0.33
Compound (SMILES): O=C1COc2ccc(-c3cnc4[nH]cnc4c3)nc2N1Cc1ccccc1
InChIKey: ANGFPOIKMSUZJC-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of FLAG/8His-tagged Nuak1 (unknown origin) extracted from baculovirus infected insect cells using ChkTide as substrate preincubated for 30 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 357.37, ALogP 2.95, HBA 5, HBD 1, PSA 84, QED 0.61
Compound (SMILES): O=C(CN1C(=O)c2cccnc2C1=O)Nc1cccc(Cl)c1
InChIKey: UQBASFVIJGUNOU-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS using ATP,GTP and dsDNA as substrate incubated for 3 hrs by Kinase-glo max luminescent kinase assay
Measurement: IC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 315.72, ALogP 1.97, HBA 4, HBD 1, PSA 79.37, QED 0.88
Compound (SMILES): O=C(/C=C/c1c(Cl)c(O)c(O)c(O)c1Cl)c1ccc(Cl)c(Cl)c1
InChIKey: WHXLSJRNCGQDGL-DUXPYHPUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLPro using DabcylKNSTLQSGLRK-Edans as substrate preincubated for 30 mins followed by substrate addition measured after 20 mins by FRET assay
Measurement: IC50 = 414.7 nM (pChEMBL 6.380000114440918)
Descriptors: MW 394.04, ALogP 5.31, HBA 4, HBD 3, PSA 77.76, QED 0.37
Compound (SMILES): COc1nc(NS(=O)(=O)c2c[nH]c(-c3nccs3)c2)nc(OC)c1CCC#N
InChIKey: GZZXZHIORPGDLD-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at untagged human GPR17S stably expressed in CHO-K1 cells assessed as inhibition of MDL29,951/IBMX-induced cAMP reduction preincubated for 5 mins followed by forskolin addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 420.48, ALogP 2.2, HBA 9, HBD 2, PSA 142.88, QED 0.56
Compound (SMILES): c1ccc(COc2ccc(-c3ccccc3NCCCn3ccnc3)cc2)cc1
InChIKey: MQLGCMKWZZERMN-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin) using H-Gln-AMC as substrate incubated for 60 mins at pH 7.0 HEPES buffer by fluorescence-based assay method
Measurement: IC50 = 14720 nM (pChEMBL 4.829999923706055)
Descriptors: MW 383.5, ALogP 5.63, HBA 4, HBD 1, PSA 39.08, QED 0.38
Compound (SMILES): O=C(O)c1csc(-c2c(I)cccc2I)n1
InChIKey: RQZGOSUOKYGAPP-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of [3H]HOPCA binding to CaMKIIalpha in rat brain cortical membrane assessed as inhibition constant incubated for 1 hrs by TopCount NXT microplate scintillation counter analysis
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 457.03, ALogP 3.72, HBA 3, HBD 1, PSA 50.19, QED 0.7
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)Cc2ccc(OCCOc3cnc4c(C5CCN(C(=O)c6ccc(OC(F)(F)F)cc6)CC5)ncnc4c3)cn2)C(C)(C)C)cc1
InChIKey: REGUQEGXHQZVLK-PDUNVWSESA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to VHL/Elongin C/Elogin B (unknown origin) incubated for 90 mins by FRET assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 1010.11
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3cc(N)cc4[nH]ccc34)n2)cc1
InChIKey: GXSHJXJWIIGWKP-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using fluorscein-polyGT and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 42.24 nM (pChEMBL 7.369999885559082)
Descriptors: MW 442.4, ALogP 4.45, HBA 6, HBD 4, PSA 117.95, QED 0.34
Compound (SMILES): CCCCC(=O)N1CC2(CCN(c3ccccc3-c3nnn[nH]3)C2)C1
InChIKey: RQBLZEINMGWMOO-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 expressed in CHO-K1 cells overexpressing GNA14 assessed as induction of IP-1 accumulation incubated for 90 mins by HTRF assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 340.43, ALogP 2.1, HBA 5, HBD 1, PSA 78.01, QED 0.9
Compound (SMILES): C=C(C)[C@H]1CCC(C)=C[C@@H]1c1c(O)cc(CCC)c(C(=O)OC)c1O
InChIKey: HXFYLBYNHHMOIE-CVEARBPZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor extracted from HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by liquid scintillation spectrophotometric analysis
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 344.45, ALogP 4.85, HBA 4, HBD 2, PSA 66.76, QED 0.59
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@H](CC)NC(=O)c4ccc(C(=O)Nc5ccccc5N)cc4)C(=C)[C@@H]3C[C@H]12
InChIKey: YZYHMGHWJJCRHB-NORQRVGASA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 using Boc-Lys (acetyl)-AMC as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 571.67, ALogP 4.81, HBA 7, HBD 3, PSA 136.82, QED 0.19
Compound (SMILES): CNCCC(Oc1cccc2c1OCO2)c1ccc(C)cc1.O=C(O)C(=O)O
InChIKey: ZEWKYQHPLFFYHB-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]-nisoxetine from NET in rat hippocampal membrane incubated for 8 hrs by liquid scintillation counting method
Measurement: Ki = 48.8 nM (pChEMBL 7.309999942779541)
Descriptors: MW 299.37, ALogP 3.45, HBA 4, HBD 1, PSA 39.72, QED 0.89
Compound (SMILES): Nc1cnc(C(=O)N2CCc3[nH]c4c(Cl)c(Cl)ccc4c3C2)nc1
InChIKey: KPBYCQKTWKXQGH-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in human THP-1 cells transfected with dsDNA and lipofectamine assessed as accumulation of cGAMP measured after 120 mins by QExective analysis
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 362.22, ALogP 3.05, HBA 4, HBD 2, PSA 87.9, QED 0.7
Compound (SMILES): Nc1ccc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)Cc3ccccc3F)ccc2n1
InChIKey: JGTRHUKCHHVVSS-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of human PRMT5/MEP50 using Histone H2A as substrate preincubated for 1 hr in presence of SAM followed by substrate addition and measured after 20 hrs by MTase Glo reagent based analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 454.43, ALogP 5.21, HBA 4, HBD 1, PSA 72.11, QED 0.42
Compound (SMILES): CS(=O)(=O)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(-c4ccncc4)n3)cs2)c1
InChIKey: ZCMQEWBFUMSPCT-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of C-terminal his6/FLAG-tagged BRG1 (unknown origin) (1 to 1647 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 482.55, ALogP 2.24, HBA 9, HBD 2, PSA 135.94, QED 0.41
Compound (SMILES): CCc1nc(-c2cccc(NC(=O)c3ccccc3CN3Cc4ccc(-c5ccc(N6CCNCC6)cc5)cc4C3=O)c2)c(-c2ccnc(NC(C)=O)c2)[nH]1
InChIKey: JUKDKHCLRAFWPD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible inhibition of EGFR L858R mutant (696 to 1022 residues) (unknown origin) extracted from baculovirus infected Sf9 insect cells in presence of ATP by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 730.87, ALogP 7.14, HBA 7, HBD 4, PSA 135.35, QED 0.12
Compound (SMILES): Cc1c(N)cccc1-c1cn(-c2ccc(OCCCCCCCC(=O)NO)cc2)c2ccc(C#N)cc12
InChIKey: CKODUPTWUWQBRV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 496.61, ALogP 6.28, HBA 6, HBD 3, PSA 113.3, QED 0.1
Compound (SMILES): O=C(CCCCCONC(=O)c1nc(-c2ccc(N3CCCC3)cc2)cs1)NO
InChIKey: KBLCAMIJGLOLHZ-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using Boc-Lys(trifluoroacetyl)-AMC) as fluorogenic substrate incubated for 90 mins by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.52, ALogP 3.14, HBA 7, HBD 3, PSA 103.79, QED 0.31
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CCOCCOCCNC(=O)CCCCCN1/C(=C\C=C\C2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: MCGAIOLJBVLGCF-SOFDURNHSA-O
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity to human AT1R extracted from HEK293T cell membrane assessed as inhibition constant in presence of [125I][Sar1 Ile8]-angiotensin II by competitive radioligand binding assay
Measurement: Ki = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 1645.01
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1ccsc1
InChIKey: DNDVCLUTWURYRT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: EC50 = 141.5 nM (pChEMBL 6.849999904632568)
Descriptors: MW 335.47, ALogP 3.3, HBA 5, HBD 2, PSA 67.15, QED 0.73
Compound (SMILES): O=C(CCCCCCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cc(-c5ccc(F)cc5)on4)cc3)ccn2)cn1)NO
InChIKey: MQYWMXZNSSIHQX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed substrate addition and measured after 1 hr by caliper EZ reader II analysis
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 599.62, ALogP 6.63, HBA 9, HBD 4, PSA 156.43, QED 0.07
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCOCCOCCN(Cc4ccc(C(=O)NO)cc4)Cc4cccnc4)c3C2=O)C(=O)N1
InChIKey: NLIPLKCRCGREDZ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using FAM-labeled peptide substrate by electrophilic mobility shift assay
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 644.69, ALogP 1.75, HBA 11, HBD 4, PSA 179.5, QED 0.08
Compound (SMILES): CCS1(=O)=N[Se]c2ccccc21
InChIKey: PVWHLCAZPHAWPE-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 > 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 246.19
Compound (SMILES): CCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1ccn(C)c1
InChIKey: FYYHVNLCFQJHAX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.42, ALogP 2.19, HBA 5, HBD 2, PSA 72.08, QED 0.82
Compound (SMILES): CC(c1cccc(C(F)(F)F)c1Cl)n1c(=O)c(C(=O)O)cn(-c2ccc3c(c2)n(C)c(=O)n3C)c1=O
InChIKey: YUTUFVFEJDUNRI-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.87, ALogP 3.17, HBA 8, HBD 1, PSA 108.23, QED 0.44
Compound (SMILES): O=C(c1c(O)cc(O)c(Cl)c1CCc1ccccc1Cc1ccc(F)cc1)N1CC2(COC2)C1
InChIKey: DRWLCEHTMSJIQN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha (unknown origin)
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 481.95, ALogP 4.74, HBA 4, HBD 2, PSA 70, QED 0.53
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3ccc(C(=O)NCCCCCNc4ncc5c(C)cc(=O)n(C6CCCC6)c5n4)cc3)nc2c1
InChIKey: NPMSWTFUUZVQMC-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 = 638.56 nM (pChEMBL 6.199999809265137)
Descriptors: MW 637.74, ALogP 5.15, HBA 10, HBD 3, PSA 153.12, QED 0.16
Compound (SMILES): CNCCC(Oc1cccc2c1OCO2)c1ccc(C(F)(F)F)cc1.O=C(O)C(=O)O
InChIKey: RMWMLSVFODKNBS-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]-nisoxetine from NET in rat hippocampal membrane incubated for 8 hrs by liquid scintillation counting method
Measurement: Ki = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 353.34, ALogP 4.16, HBA 4, HBD 1, PSA 39.72, QED 0.85
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3cccc(F)c3[S+]([O-])C(C)C)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: SAZIBXZQJWIOKY-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK (unknown origin) phosphorylation by ELISA
Measurement: IC50 = 5.47 nM (pChEMBL 8.260000228881836)
Descriptors: MW 604.15, ALogP 5.4, HBA 9, HBD 3, PSA 117.71, QED 0.17
Compound (SMILES): O=c1c2ccncc2nc(Cl)n1-c1ccc(Cl)c(NS(=O)(=O)c2cc(F)ccc2F)c1
InChIKey: OOHMCAHWXZLJEO-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BHB0
Assay: Antagonist activity at mouse NOD1 expressed in HEK-Blue cells assessed as decrease in SEAP secretion incubated for 3 hrs followed by C12-iE-DAP stimulation for 20 hrs by spectrophotometry
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 483.28, ALogP 4.17, HBA 6, HBD 1, PSA 93.95, QED 0.44
Compound (SMILES): CC(C)C[C@H]1CN=C2C=C3N4CCC[C@H]4CN3[C@@H](Cc3ccc(O)cc3)CN21
InChIKey: UJMQLAQWUQJSHS-UFYCRDLUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig KOR assessed as inhibition constant incubated for 2 hrs by Wallac Betaplate liquid scintillation counting analysis
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 380.54, ALogP 3.07, HBA 5, HBD 1, PSA 42.31, QED 0.87
Compound (SMILES): Cn1cnc2c(-c3nc(C(N)=O)c(Nc4ccc(N5CCOCC5)cc4)nc3C3CC3)cncc21
InChIKey: YYMDTZROQGNQKO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of N-terminal GST-tagged human recombinant GLK (1 to 380 residues) expressed in insect cells using LRRKtide 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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 470.54, ALogP 2.98, HBA 9, HBD 2, PSA 124.08, QED 0.44
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(CCc2c(F)cccc2F)CC1
InChIKey: LFRIKYJDRPZTFL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat MOR stably extracted from HEK293 cell membranes incubated for 90 mins at pH 7.4 by liquid scintillation spectrophotometry
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 372.46, ALogP 4.41, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: QOTHEKIYUNNSPZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (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 = 3276 nM (pChEMBL 5.489999771118164)
Descriptors: MW 522.54, ALogP 5.39, HBA 7, HBD 2, PSA 124.5, QED 0.28
Compound (SMILES): Cc1ccc(Cn2c(=O)[nH]c3c(c2=O)CN(Cc2cccc(C#N)c2)CC3)cc1
InChIKey: BISFCURDZAXFKN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human D2L receptor extracted from HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by microbeta2 microplate counter
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 386.46, ALogP 2.32, HBA 5, HBD 1, PSA 81.89, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3cc(C)nc4onc(N)c34)cc2)cc1[N+](=O)[O-]
InChIKey: WOSRSPZXLUWHRT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 175.1 nM (pChEMBL 6.760000228881836)
Descriptors: MW 434.41, ALogP 4.34, HBA 8, HBD 3, PSA 158.44, QED 0.31
Compound (SMILES): Cc1n[nH]cc1-c1ccnc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)n1
InChIKey: BDYOESHJQRTTIL-CQSZACIVSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURKA (unknown origin) using caliper substrate CTD3 by mobility shift assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 391.48, ALogP 3.5, HBA 6, HBD 2, PSA 90.04, QED 0.71
Compound (SMILES): Nc1nc(N)c(NC(=O)Nc2ccc(C(=O)N[C@@H](CCc3nnn[nH]3)C(=O)O)cc2)c(=O)[nH]1
InChIKey: DYAJTEFYYZBPLF-VIFPVBQESA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Inhibition of N-terminal his6-tagged human MTHFD2 (36 to 350 residues) expressed in Escherichia coli BL21 (DE3) preincubated with NAD+ for 10 mins followed by compound addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 457.41, ALogP -1.09, HBA 10, HBD 8, PSA 259.78, QED 0.2
Compound (SMILES): COc1ccc(CN2CCN(C(=O)CCl)CC2)cc1-c1cc2c(-c3ccc(C(=O)O)cc3)ccnc2[nH]1
InChIKey: URXAHMHDTYKMDW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BWU1
Assay: Binding affinity to T7 bacteriophage fused human recombinant CDK19 in HEK293 cells assessed as dissociation constant incubated for 1 hr by qPCR analysis
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 519, ALogP 4.49, HBA 5, HBD 2, PSA 98.76, QED 0.35