lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)s1)c1c(Cl)ccc(O)c1F
InChIKey: FFPPYOWUSBRLMV-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 487.96, ALogP 5.95, HBA 5, HBD 2, PSA 83.47, QED 0.33
Compound (SMILES): O=C(c1cc2ccccc2[nH]1)N1CCN(CCOc2cccnc2)CC1
InChIKey: WJOFBCYZALIRKI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 350.42, ALogP 2.4, HBA 4, HBD 1, PSA 61.46, QED 0.77
Compound (SMILES): Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)C2C2CCCCC2)cc1
InChIKey: BSHADDOELXJBGE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR1 expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 375.47, ALogP 4.99, HBA 3, HBD 1, PSA 57.61, QED 0.77
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: FBNHDCVDNRWGTR-YFRSMYBDSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 2886.52
Compound (SMILES): C[C@@H]1CN(c2c(Cl)cnc3cc(F)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIKey: XTHUZOCJRDLCTQ-OCCSQVGLSA-N
Target: 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNU6
Assay: Inhibition of CYP8B1 in human liver microsomes using 7alpha-hydroxy-4-cholesten-3-one as substrate preincubated followed by substrate addition in presence of NADPH and measured after 45 mins by ESI-MS analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 496.9, ALogP 4.14, HBA 6, HBD 0, PSA 67.15, QED 0.5
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCc2cc(C3CCN(C4CCC4)CC3)ccc21
InChIKey: AETUYXZHZRTKMP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]raclopride from human recombinant dopamine D3 receptor expressed in CHO-K1 cells incubated for 120 mins by liquid scintillation counting analysis
Measurement: Ki = 1672 nM (pChEMBL 5.78000020980835)
Descriptors: MW 396.56, ALogP 4.17, HBA 3, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)NCCOCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIKey: IDGWXLXTBJVQIE-BDUCEWPUSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Binding affinity to GST-tagged ERRalpha-LBD (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 9.33 nM (pChEMBL 8.029999732971191)
Descriptors: MW 973.01, ALogP 6.98, HBA 11, HBD 4, PSA 192.21, QED 0.04
Compound (SMILES): Fc1ccc(-c2ccc(Cn3nnc4ccccc43)cc2)c(F)c1
InChIKey: UTXFSAKDCRYBGC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGluR2 expressed in human Chem1 cells assessed as increase in glutamate-induced intracellular calcium influx preincubated for 30 mins followed by glutamate addition by calcium-5 dye based fluorometric assay
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 321.33, ALogP 4.42, HBA 3, HBD 0, PSA 30.71, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCNC(=O)c2ccccc2O)cc1
InChIKey: BEHDHTAJHWNSEX-IBGZPJMESA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human beta5 20S constitutive proteasome using suc-LLVY-AMC as substrate
Measurement: IC50 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 504.61, ALogP 1.2, HBA 6, HBD 5, PSA 153.7, QED 0.31
Compound (SMILES): CC(C)c1ccc(N2C(=O)c3ccccc3[C@H](C(=O)O)[C@H]2c2ccc3c(c2)OCCO3)cc1
InChIKey: MAFNFNOXYXLJAV-LOSJGSFVSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of [3H]cGAMP from full length human HAQ STING expressed in Trichopulsia ni membranes preincubated for 30 mins followed by [3H]cGAMP addition and measured after 60 mins by scintillation counting method
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 443.5, ALogP 5.15, HBA 4, HBD 1, PSA 76.07, QED 0.6
Compound (SMILES): C=C(Cc1ccccc1Cl)C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: VWOPIJFNGNHCIL-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of recombinant human NLRP3 ATPase assessed as reduction in ADP formation preincubated for 10 mins followed by ATP addition and measured after 40 mins by ADP-Glo assay
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 378.88, ALogP 2.45, HBA 3, HBD 2, PSA 89.26, QED 0.72
Compound (SMILES): CN1C(=O)C(O)(CC(=O)c2ccc3ccccc3c2)c2ccccc21
InChIKey: SDEIDCCPKCHFSQ-UHFFFAOYSA-N
Target: Chromodomain Y-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y232
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDYL (1 to 60 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 331.37, ALogP 3.28, HBA 3, HBD 1, PSA 57.61, QED 0.75
Compound (SMILES): COc1cccc2c1C(=O)C1=CC3CC4C(C)(C)OC(CC=C(C)C)(C3=O)C14O2
InChIKey: NCOPXNHFKCYHLL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of 6x-His tagged human recombinant full length Hsp90alpha ATPase preincubated for 0.5 hrs followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 76810 nM (pChEMBL 4.119999885559082)
Descriptors: MW 394.47, ALogP 4.06, HBA 5, HBD 0, PSA 61.83, QED 0.72
Compound (SMILES): Cc1cc(=O)n2cc(-c3ccc(Cl)cc3)nc2n1CC(=O)OCc1ccccc1
InChIKey: GKIJTQYQWYHMBE-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of ATX in mouse plasma after 2 hrs by LC-MS/MS analysis
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 407.86, ALogP 3.87, HBA 6, HBD 0, PSA 65.6, QED 0.47
Compound (SMILES): CN1C(=O)c2cc(-c3cnn(C)c3)cc3c(NS(=O)(=O)c4ccc(Cl)cc4)ccc1c23
InChIKey: CASKHXGZMPPHDC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of tetra-acetylated histone H4 peptide (1-21) from recombinant human N-terminal His-tagged BRD4 BD1 (44 to 170 residues) expressed in Escherichia coli incubated for 30 mins followed by further incubation with tetra-acetylated histone H4 peptide (1-21) for 30 mins by Alphascreen assay
Measurement: IC50 = 348.2 nM (pChEMBL 6.460000038146973)
Descriptors: MW 452.92, ALogP 4.28, HBA 5, HBD 1, PSA 84.3, QED 0.5
Compound (SMILES): CN(C)C1CCN(C(=O)Cn2cc(-c3ccc(Cl)c(NC(=O)c4coc(N)n4)c3)cn2)CC1
InChIKey: DEOFUQJJHBXPFK-UHFFFAOYSA-N
Target: Bifunctional phosphoribosylaminoimidazole carboxylase/phosphoribosylaminoimidazole succinocarboxamide synthetase (SINGLE PROTEIN), Homo sapiens
UniProt: P22234
Assay: Inhibition of wild type full length human PAICS using CAIR as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by ADP2 tracer-based fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 471.95, ALogP 2.58, HBA 8, HBD 2, PSA 122.52, QED 0.57
Compound (SMILES): COc1cc(-c2csc(N3CCCn4nc5c(c43)CCCC5)n2)ccc1-n1cnc(C)c1
InChIKey: NAVWBLXQSXUGNU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells expressing human APP751 assessed as reduction in amyloid beta 42 production after 16 to 18 hrs by ELISA
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 446.58, ALogP 4.93, HBA 8, HBD 0, PSA 61, QED 0.44
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)c(F)c(C(=O)O)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: NZZQNOHKPCQKKC-IEBWSBKVSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 535.57, ALogP 3.81, HBA 7, HBD 4, PSA 158.41, QED 0.08
Compound (SMILES): O=c1cc(NCCc2ccc(Cl)cc2)[nH]c(=O)[nH]1
InChIKey: JSUODDTVALGQAK-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 measured after 6 hrs by scintillation counting method
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 265.7, ALogP 1.37, HBA 3, HBD 3, PSA 77.75, QED 0.78
Compound (SMILES): O=C(O)c1ccc(C(=O)N2CCc3c(c(=O)[nH]c4ccccc34)C2)cc1
InChIKey: DTAUPPKOOHPEMY-UHFFFAOYSA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Inhibition of recombinant MTHFD2 (unknown origin) assessed as reduction in methenyl-THF formation using tetrahydrofolate, NAD and formaldehyde incubated for 30 mins by NAD-dependent dehydrogenase assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 348.36, ALogP 2.42, HBA 3, HBD 2, PSA 90.47, QED 0.74
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2ccc(OCC(=O)O)cc2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIKey: BZEOJWXEVMWNJK-ZXRKZBAXSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic-PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 77.3 nM (pChEMBL 7.110000133514404)
Descriptors: MW 799.15, ALogP 4.03, HBA 8, HBD 5, PSA 189.23, QED 0.09
Compound (SMILES): NC(=S)c1cccc(-c2cn(CC3OCCO3)c3cc(N)ccc23)c1
InChIKey: PABPFIDXJOCXCX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.45, ALogP 2.9, HBA 5, HBD 2, PSA 75.43, QED 0.56
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: LWVBUNTVBHUROG-VFCRNDNNSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of LAP binding to human integrin alphavbeta8 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 884.05, ALogP -1.55, HBA 10, HBD 10, PSA 314.42, QED 0.06
Compound (SMILES): O=C(/C=C/c1ccc(OCCCN2CCC(Cc3ccccc3)CC2)cc1)c1ccc(OCCCN2CCC(Cc3ccccc3)CC2)cc1O
InChIKey: IFFCYYXMNBDYSH-HMMYKYKNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 686.94, ALogP 8.74, HBA 6, HBD 1, PSA 62.24, QED 0.07
Compound (SMILES): CN(C)C1CN(CCC(=O)Nc2sc3c(c2-c2nc4cnccc4s2)CCNC3)C1
InChIKey: QFULOHYVZVTEMX-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 442.61, ALogP 2.64, HBA 8, HBD 2, PSA 73.39, QED 0.61
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)C(C4CCCCC4)N4Cc5ccccc5C4=O)cc3F)ncnc2cc1OCC1CCN(C)CC1
InChIKey: FLVCKZUYPARMGK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human C-terminal His-tagged/N-terminal GST-tagged EGFR (668 to 1210 residues) T790M/L858R/C797S mutant expressed in baculovirus expression system using poly (Glu,Tyr) 4:1 as substrate incubated for 1 hr in presence of ATP by ELISA
Measurement: IC50 = 179.6 nM (pChEMBL 6.75)
Descriptors: MW 666.8, ALogP 6.79, HBA 8, HBD 2, PSA 108.92, QED 0.19
Compound (SMILES): Cc1cc(OC2CCOCC2)cc(C(=O)Nc2ccc(F)cn2)n1
InChIKey: RVQLWYSZIMPZSQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor assessed as inhibition of glutamate induced-calcium mobilization
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 331.35, ALogP 2.73, HBA 5, HBD 1, PSA 73.34, QED 0.93
Compound (SMILES): COC(=O)[C@@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1
InChIKey: NPBLGJIZEAGKJL-LOSJGSFVSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity against FPR1 in human neutrophils assessed as calcium mobilization preincubated for 30 mins followed by fMLF addition and measured for 5 sec for 240 sec by fluorometry
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 475.59, ALogP 4.14, HBA 4, HBD 3, PSA 100.29, QED 0.41
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)CCCN3CCOCC3)CC2)n1
InChIKey: VWWBBXCQBUKGMW-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal p110beta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 637.71, ALogP 1.17, HBA 13, HBD 0, PSA 131.28, QED 0.32
Compound (SMILES): Cc1cc(F)ccc1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(OC2CN(CCCF)C2)cc1
InChIKey: IVGWVPNYUSALJS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of ERalpha in human MCF7:WS8 cells assessed as increase in degradation of ERalpha incubated for 24 hrs by In-Cell Western assay
Measurement: IC50 = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 509.57, ALogP 6.5, HBA 6, HBD 1, PSA 59, QED 0.26
Compound (SMILES): COc1ccc2cnn(-c3ccc(S(N)(=O)=O)cc3)c(=O)c2c1OC
InChIKey: FOQCIXFYYOJQMW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of membrane bound human CA 12 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 66.4 nM (pChEMBL 7.179999828338623)
Descriptors: MW 361.38, ALogP 1.05, HBA 7, HBD 1, PSA 113.51, QED 0.74
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCC5(CNCCO5)C4)cc3)sc2n1
InChIKey: YFNCJZDINCZFFH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 451.6, ALogP 2.73, HBA 7, HBD 3, PSA 92.51, QED 0.55
Compound (SMILES): COc1ccc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc(C(F)(F)F)cc2)cc1
InChIKey: NPJYCDNFRPNSQU-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux pre-incubated for 30 mins before Hoechst 33342 addition and measured for 120 mins by microplate reader analysis
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 450.46, ALogP 5.98, HBA 2, HBD 1, PSA 45.33, QED 0.42
Compound (SMILES): O=C(NC1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1)c1cn[nH]c1
InChIKey: VFHRALAVCKZLHR-GDNBJRDFSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human transmembrane domain deficient FFAH expressed in Escherichia coli using AAMCA as substrate incubated for 1 min measured for 50 mins by fluorescence assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 442.44, ALogP 5.37, HBA 4, HBD 2, PSA 79.9, QED 0.56
Compound (SMILES): O=C(Nc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C1CCCC1
InChIKey: IPTALSQODYZAMP-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 expressed in African green monkey COS7 cell membranes pre-incubated for 10 mins before pNP-TMP substrate addition and further incubated for 15 mins by colorimetric method
Measurement: IC50 = 5760 nM (pChEMBL 5.239999771118164)
Descriptors: MW 363.41, ALogP 3.72, HBA 4, HBD 1, PSA 72.47, QED 0.82
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OCCCN5CCCC5=O)cc4CC[C@H]3[C@@H]1CC[C@@H]2N1CCCC1
InChIKey: GYUZLAIYHZYQPU-GVGNIZHQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]methyl- N-alpha methylhistamine dihydrochloride from human recombinant H3 receptor expressed in CHOK1 cells measured after 30 mins by liquid scintillation counter method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 450.67, ALogP 5.4, HBA 3, HBD 0, PSA 32.78, QED 0.54
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(-c3ccc(Cl)c(Cl)c3)n2)n(C2CCCCC2)n1
InChIKey: YTBRXSPJBRXCGJ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of human GIRK1/2 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 1217 nM (pChEMBL 5.920000076293945)
Descriptors: MW 434.33, ALogP 4.3, HBA 7, HBD 1, PSA 90.52, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)cc1
InChIKey: YYEGAPUPWRGEKG-BOKUSFMNSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Displacement of ADEP2591 from Staphylococcus aureus ClpP expressed in Escherichia coli BL21 (DE3) incubated for 120 mins by fluorescence polarization assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 807.9, ALogP 2.55, HBA 8, HBD 4, PSA 186.56, QED 0.32
Compound (SMILES): O=c1c(OS(=O)(=O)[O-])c(-c2ccc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c2)oc2cc(OS(=O)(=O)[O-])cc(OCCCOc3cc(OS(=O)(=O)[O-])cc4oc(-c5ccc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c5)c(OS(=O)(=O)[O-])c(=O)c34)c12.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: OQGDCSGFGDDXGZ-UHFFFAOYSA-F
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using S1384 as substrate preincubated for 5 mins followed by substrate addition
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1285.05
Compound (SMILES): CCn1ncc2c(NC3CCCCC3)c(C(=O)NCCNc3c4c(nc5ccccc35)CCCC4)cnc21
InChIKey: SBWPXDUGJRKADY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 511.67, ALogP 5.46, HBA 7, HBD 3, PSA 96.76, QED 0.27
Compound (SMILES): COc1cccc(Nc2ncnc3sc4c(c23)CCN(Cc2ccccc2)C4)c1
InChIKey: AFEVSQKCRMUVPS-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human MNK1 using CREBtide substrate by gamma-[32P]-ATP competitive inhibition assay
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 402.52, ALogP 5, HBA 6, HBD 1, PSA 50.28, QED 0.51
Compound (SMILES): CNC(=O)Nc1cc(Oc2cccc(Cl)c2F)ccn1
InChIKey: YYGHVZXMNGALSU-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 5 mM glucose monitored over 5 mins in presence of NAD+ by glucose 6-phosphate dehydrogenase coupled assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 295.7, ALogP 3.42, HBA 3, HBD 2, PSA 63.25, QED 0.91
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2)cc1NC(=O)C1(c2ncnc3[nH]ccc23)CC1
InChIKey: SHIWIQYWTPQUEN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human GST-tagged BRAF V600E mutant (416 to 766 residues) using human full length 6His-tagged MEK1 (K97R) as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins by filter binding method
Measurement: IC50 = 34.1 nM (pChEMBL 7.46999979019165)
Descriptors: MW 411.47, ALogP 4.19, HBA 4, HBD 3, PSA 99.77, QED 0.46
Compound (SMILES): COc1ccc2c(c1)nc(C(O)(c1ccccc1)c1ccccc1)n2C
InChIKey: DSBMEMKTZODKMP-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 344.41, ALogP 3.87, HBA 4, HBD 1, PSA 47.28, QED 0.61
Compound (SMILES): Nc1nc2[nH]c(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)cc2c(=O)[nH]1
InChIKey: VEKHZPVGFDPVJG-HNNXBMFYSA-N
Target: Reduced folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P41440
Assay: Binding affinity to human RFC expressed in Chinese hamster PC43-10 cells assessed as antiproliferative activity measured as reduction in cell growth after 96 hrs by Cell-Titer Blue assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 459.43, ALogP 1.2, HBA 6, HBD 6, PSA 191.26, QED 0.26
Compound (SMILES): CCNc1[nH]c(=O)n(O)c(=O)c1C(=O)NCCCl
InChIKey: GUTYECXABLORKB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase expressed in Escherichia coli using [32P]-labeled oligonucleotide as substrate after 60 mins by strand transfer activity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 276.68, ALogP -0.83, HBA 6, HBD 4, PSA 116.22, QED 0.41
Compound (SMILES): O=C(CCc1csc(CCc2ccc(Cl)cc2)n1)NO
InChIKey: JYRPEZPNNZIOCG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic HDAC substrate 3 pre-incubated for 30 mins followed by HDAC developer addition and measured after 15 mins by fluorogenic assay
Measurement: IC50 = 90.05 nM (pChEMBL 7.050000190734863)
Descriptors: MW 310.81, ALogP 3.02, HBA 4, HBD 2, PSA 62.22, QED 0.64
Compound (SMILES): Clc1ccc(-c2nc(N3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: DGZWSPSJWMAWBF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 receptor expressed in CHO-A1 cells incubated for 60 mins by scintillation counting method based radioligand competitive binding assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 313.79, ALogP 3.66, HBA 4, HBD 1, PSA 57.7, QED 0.78
Compound (SMILES): O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1ccc(Cl)cc1Cl
InChIKey: HKFOIVYALXUEOF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of ALR1 (unknown origin) using sodium d-glucoronate as substrate preincubated for 10 mins followed by substrate addition by UV-spectrophotometry analysis
Measurement: IC50 = 32900 nM (pChEMBL 4.480000019073486)
Descriptors: MW 370.24, ALogP 3.19, HBA 3, HBD 2, PSA 78.51, QED 0.8
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)CCC(N)=N1
InChIKey: AQLNGWVNHZWQHS-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli preincubated for 1 hr followed by Mca-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys(Dnp)-OH substrate addition by spectroflurimetric assay
Measurement: IC50 = 1047 nM (pChEMBL 5.980000019073486)
Descriptors: MW 337.36, ALogP 2.71, HBA 5, HBD 2, PSA 104.16, QED 0.9
Compound (SMILES): Cc1ccc(SC(=O)c2coc3ccccc3c2=O)cc1
InChIKey: WHSHESQLCKEEPX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human microsomal MAO-B expressed in recombinant baculovirus infected insect BTI-TN-5B1-4 cells assessed as reduction in H2O2 production using p-tyramine as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 296.35, ALogP 4.03, HBA 4, HBD 0, PSA 47.28, QED 0.67
Compound (SMILES): CN(C)C(=O)C1CCN(c2cnccc2-n2cc(C3CC3)cn2)CC1
InChIKey: KJDOXDIMWMEMOH-UHFFFAOYSA-N
Target: Cholesterol 24-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6A2
Assay: Inhibition of CH24H expressing human 293-F cells for 15 minutes using [14C] cholesterol as substrate and measured after 5 hrs by trypan blue staining based thin-layer chromatography
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 339.44, ALogP 2.45, HBA 5, HBD 0, PSA 54.26, QED 0.86
Compound (SMILES): C[C@@H](NC(=O)Nc1cc2[nH]ncc2c(CO)n1)c1ccccc1
InChIKey: RAXZSEGXMBWYQK-SNVBAGLBSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: ERK Biochemical Assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 311.35, ALogP 2.33, HBA 4, HBD 4, PSA 102.93, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nnnn2-c2ccc(CCO)cc2)cc1
InChIKey: ZIZIGBUCTVIVFX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 assessed as PGH2 formation preincubated for 10 mins followed by addition of arachidonic acid as substrate measured after 2 mins by ELISA
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 344.4, ALogP 1.27, HBA 7, HBD 1, PSA 97.97, QED 0.75
Compound (SMILES): CC(C)Nc1sc(C(=O)c2cc(Cl)cs2)c(N)c1C#N
InChIKey: MOJNPFHPESDTIG-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of recombinant human MELK expressed in Escherichia coli using ZIPtide as substrate measured after 0.5 hrs by ADP-Glo assay
Measurement: IC50 = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 325.85, ALogP 3.97, HBA 6, HBD 2, PSA 78.91, QED 0.83
Compound (SMILES): N#CC1(c2ccc(-c3cnc(N)c(-c4ccc5c(c4)C4(CC4)NC5=O)c3)cc2)CCOCC1
InChIKey: LHLWVLRJJIONOT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 436.52, ALogP 4.3, HBA 5, HBD 2, PSA 101.03, QED 0.64
Compound (SMILES): CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIKey: JZVFJDZBLUFKCA-INYURWPISA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 412.7, ALogP 7.8, HBA 1, HBD 1, PSA 20.23, QED 0.46
Compound (SMILES): NC(=S)c1cccc(-c2cn(CC(C(F)F)C(F)F)c3cc(N)ccc23)c1
InChIKey: IKHYFLRTYQOBHL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 395.43, ALogP 4.67, HBA 3, HBD 2, PSA 56.97, QED 0.36
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: YUGJGIBXFNLPGU-JLFWCYGASA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 2812.38
Compound (SMILES): Cc1c(C(=O)N2CCC(C(F)(F)F)CC2)nnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: DAVYTFMNMJIYKF-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 395.35, ALogP 1.33, HBA 7, HBD 1, PSA 101.18, QED 0.71
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1cnccn1
InChIKey: FZBBBJIQFQBTKJ-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of His6-tagged NOTUM purified from human HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 243.27, ALogP 1.8, HBA 4, HBD 1, PSA 64.11, QED 0.89
Compound (SMILES): Cc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1-c1ccc2nc(C(=O)O)ccc2c1
InChIKey: IXTRYTHJUJNOPX-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 472.5, ALogP 5.58, HBA 5, HBD 2, PSA 100.35, QED 0.35
Compound (SMILES): CCCCCn1cc(C(=O)NC(C)(C)c2ccccc2)c2cccnc21
InChIKey: CAEILFVPDJUERU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in AtT-20 cells measured every 2 secs for 2 mins by FLIPR assay
Measurement: EC50 = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 349.48, ALogP 4.89, HBA 3, HBD 1, PSA 46.92, QED 0.62
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(N)=O)C(C)C
InChIKey: CJLWXPSNKINPJW-FCRYVSRXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 627.14, ALogP 0.72, HBA 6, HBD 5, PSA 193.79, QED 0.22
Compound (SMILES): O=C(CCOCC(COCCC(=O)NC(Cc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)[nH]c2ccccc12)C(=O)O)(COCCC(=O)NC(Cc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)[nH]c2ccccc12)C(=O)O)COCCC(=O)NC(Cc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)[nH]c2ccccc12)C(=O)O)NC(Cc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)[nH]c2ccccc12)C(=O)O
InChIKey: VDPHZYDGIWGETB-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of biotinylated-heparin binding to recombinant HIV1 3B gp120 by SPR analysis
Measurement: IC50 = 210.9 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1825.72
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCC[C@@H](N)C4)cc3n2)cc1Cl.Cl.Cl
InChIKey: XOTCPMRNVYDDCR-FFXKMJQXSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 386.88, ALogP 3.6, HBA 6, HBD 1, PSA 65.02, QED 0.74
Compound (SMILES): O=C(CCCCCCn1cc(Nc2ncc(F)c(Nc3ccc(F)cc3)n2)cn1)NO
InChIKey: CCGTZVGZDKFRHE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using Ulight-CAGAGAIETDKEYYTVKD as substrate measured after 60 mins by LANCE assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 431.45, ALogP 3.89, HBA 8, HBD 4, PSA 116.99, QED 0.21
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(N)=O
InChIKey: LZEMTIAYLKCDHP-GWMMUDDPSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 756.6, ALogP -0.02, HBA 7, HBD 6, PSA 222.47, QED 0.12
Compound (SMILES): CCCCCCCCCNC(=O)CC(=O)Cc1ccccc1
InChIKey: UOOACNJPVBJOHT-UHFFFAOYSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Antagonist activity at LasR in Pseudomonas aeruginosa harboring plasI-LVAgfp assessed as inhibition of GFP production incubated for 6 hrs by fluorescence method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 303.45, ALogP 4.06, HBA 2, HBD 1, PSA 46.17, QED 0.47
Compound (SMILES): CCCN(CCCCCc1ccc(O)c(O)c1)[C@H]1CCc2c(O)cccc2C1
InChIKey: TXJZKUBFJGPDAH-FQEVSTJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat D2L dopamine receptor expressed in HEK293 cell membranes after 1 hr
Measurement: Ki = 4.67 nM (pChEMBL 8.329999923706055)
Descriptors: MW 383.53, ALogP 4.79, HBA 4, HBD 3, PSA 63.93, QED 0.43
Compound (SMILES): N#Cc1nc(NS(=O)(=O)Cc2cc(Cl)cc(Cl)c2)c(O)cc1Cl
InChIKey: LCXNJIWFEJFQQU-UHFFFAOYSA-N
Target: Protein S100-A9 (SINGLE PROTEIN), Homo sapiens
UniProt: P06702
Assay: Binding affinity to biotinylated recombinant human S100A9 expressed in Escherichia coli BL21 (DE3)/pET1120 (PLR757 ) assessed as inhibition of S100A9 binding to human IgGiFc tagged recombinant human RAGE incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 392.65, ALogP 3.56, HBA 5, HBD 2, PSA 103.08, QED 0.83
Compound (SMILES): COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OCc4ccccc4)c3c[n+]1CCC2.[Cl-]
InChIKey: OCIJTKFTRCQUBE-UHFFFAOYSA-M
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Displacement of [3H]-acetyl-CoA from P300 (unknown origin) using peptide as substrate after 60 mins
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 442.54, ALogP 5.35, HBA 4, HBD 0, PSA 40.8, QED 0.38
Compound (SMILES): NC(=O)C(=O)C1(NC(=O)[C@@H]2C[C@H](n3nncc3CNS(=O)(=O)C3CC3)CN2C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc3ccccc3c2)CCCCC1
InChIKey: AHSBHBQNVCSTGZ-AOTRTPDYSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of full length His-tagged human HTRA1 using Mca-H20PT as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by spectrofluorometry
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 774.94, ALogP 2.8, HBA 10, HBD 4, PSA 215.55, QED 0.18
Compound (SMILES): O=C(c1n[nH]c2ccccc12)N1CCN(CCOc2cccnc2)CC1
InChIKey: OBZMXWUQHYLQEP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 351.41, ALogP 1.79, HBA 5, HBD 1, PSA 74.35, QED 0.76
Compound (SMILES): O=c1cc(-c2ccc(-c3cccnc3)cc2)[nH]c2c(-c3ccc(Cl)cc3)c(C(F)(F)F)nn12
InChIKey: MIMDOTTYHXATDF-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 466.85, ALogP 6.09, HBA 4, HBD 1, PSA 63.05, QED 0.35
Compound (SMILES): Brc1cccc(C(Cn2ccnc2)OCc2ccccc2)c1
InChIKey: WNBITPSIBJDZAZ-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of HO-1 in Sprague-Dawley rat spleen microsomes using NADPH as substrate incubated for 60 mins by spectrometry based assay
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 357.25, ALogP 4.6, HBA 3, HBD 0, PSA 27.05, QED 0.64
Compound (SMILES): Nc1nc(C(=O)N/N=C/c2ccc(F)cc2)nn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: BYMPLOLXBMGRPW-AWQFTUOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 494.9 nM (pChEMBL 6.300000190734863)
Descriptors: MW 403.4, ALogP 0.4, HBA 8, HBD 3, PSA 158.35, QED 0.41
Compound (SMILES): O=C(NC1=NN(c2ccc(Cl)c(Cl)c2)CC1)c1cccnc1
InChIKey: MDEUAVREDZGTHJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Activation of full length human 6His-tagged c-Abl expressed in baculovirus expression system using abltide as substrate after 2 hrs by IMAP assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 335.19, ALogP 3.34, HBA 4, HBD 1, PSA 57.59, QED 0.92
Compound (SMILES): O=C(N/N=C1\CCc2c(Cl)ccc(O)c21)c1cccc(S(=O)(=O)NC2CCCC2)c1
InChIKey: XXMKEXIXEOIOFH-PTGBLXJZSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.94, ALogP 3.35, HBA 5, HBD 3, PSA 107.86, QED 0.61
Compound (SMILES): COCCn1c(=O)n(CCc2ccccc2)c(=O)c2c(C)c(C(C)(O)C3CC3)sc21
InChIKey: FVZUSAQJMCBGOW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2B adenosine receptor expressed in HEK293 cell membranes after 60 mins by radioligand displacement assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 428.55, ALogP 3.04, HBA 7, HBD 1, PSA 73.46, QED 0.6
Compound (SMILES): Clc1cccc(-c2nc(-c3cccc(C4=NCCN4)c3)no2)c1
InChIKey: VCXVLJMKTBPVLG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in insect cell microsomes using kynuramine as substrate preincubated with substrate for 30 mins followed by enzyme addition and measured after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 324.77, ALogP 3.41, HBA 5, HBD 1, PSA 63.31, QED 0.8
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)Nc3nnn[nH]3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: UIHYTMBXQZZEOG-QBFPRFQOSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells after 24 hrs in hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 627.87, ALogP 8.02, HBA 6, HBD 2, PSA 109.86, QED 0.26
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: LPATVOINCAVXRL-NTBYCYSFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human melanocortin receptor 4 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay based Schild analysis
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1005.19
Compound (SMILES): O=C1CN(Cc2[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c(=O)c2-c2ccc3ncccc3c2)C(=O)N1
InChIKey: AUSIVGAANWCBSX-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 526.56, ALogP 4.62, HBA 6, HBD 2, PSA 112.46, QED 0.32
Compound (SMILES): Cn1ccnc1Sc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]2F)c2ncnc(N)c12
InChIKey: AKMOSENHNVKRKU-GURMABIDSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 460.47, ALogP -0.89, HBA 13, HBD 3, PSA 186.29, QED 0.41
Compound (SMILES): COc1c(C(N)=O)csc1-c1cncc(-c2ccc(N3CCNCC3)cc2)c1C
InChIKey: JBXIPHYYFNQDOC-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of 10 uM [gamma33P] ATP by radioactive assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 408.53, ALogP 3.3, HBA 6, HBD 2, PSA 80.48, QED 0.68
Compound (SMILES): CN1CCC(CNc2cc(Cl)nn3c(-c4ccc5[nH]c(Nc6ccccc6)nc5c4F)cnc23)CC1
InChIKey: GDKCIZOGUNXUON-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Displacement for LanthaScreen tracer from dephosphorylated IRE1alpha (G547 to L977 residues) (unknown origin) ATP binding site KEN domain after 60 mins by FRET assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 505, ALogP 5.56, HBA 7, HBD 3, PSA 86.17, QED 0.28
Compound (SMILES): BP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O1)[C@@H]2O
InChIKey: ANZHOBXNLQTOJN-NIKBJLPMSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in human THP1 cells by IFN reporter gene assay
Measurement: EC50 < 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 670.24
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CC[C@H](NC(C)C5CCN(C(=O)OC(C)(C)C)CC5)C4)cc3n2)cc1Cl
InChIKey: DOHCYGRAULVQRK-IAXKEJLGSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 57.9 nM (pChEMBL 7.239999771118164)
Descriptors: MW 584.16, ALogP 5.88, HBA 8, HBD 1, PSA 80.57, QED 0.37
Compound (SMILES): O=C(NC1=NN(c2ccc(Cl)c(Cl)c2)CC1CCO)c1ccncc1
InChIKey: XHACMMNMQIKLAQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Activation of full length human 6His-tagged c-Abl expressed in baculovirus expression system using abltide as substrate after 2 hrs by IMAP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 379.25, ALogP 2.95, HBA 5, HBD 2, PSA 77.82, QED 0.86
Compound (SMILES): O=C1CC(O)(C(F)(F)F)c2c(C3CCN(c4ccc(Br)cn4)CC3)n[nH]c2N1
InChIKey: CRTPNOXSCVIQCN-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 460.25, ALogP 3.04, HBA 5, HBD 3, PSA 94.14, QED 0.64
Compound (SMILES): [2H]C([2H])([2H])N(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)nc1
InChIKey: SFEZDWNBDZADKG-FIBGUPNXSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 450.52, ALogP 1.86, HBA 7, HBD 2, PSA 131.17, QED 0.61
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)NCc2csc3ccccc23)cc1
InChIKey: KUNGJCIBFLJCSB-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of wild type Influenza A virus (A/chicken/Hubei/327/2004(H5N1)) M2 expressed in yeast cells after 46 to 48 hrs
Measurement: EC50 = 27790 nM (pChEMBL 4.559999942779541)
Descriptors: MW 345.45, ALogP 3.58, HBA 4, HBD 1, PSA 63.24, QED 0.72
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)c1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ZYRAOXSQCUMOMM-KRCBVYEFSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human KISS1R expressed in CHO cells assessed as increase in calcium mobilization measured at 2 secs interval for 2 mins by fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 785.91, ALogP 0.2, HBA 8, HBD 12, PSA 293, QED 0.03