lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCCCCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N1)C(=O)[C@@]1(C)CO1
InChIKey: FQXFPJCBQXLSMF-XNCCSTQDSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of human 20S proteasome LMP2 activity in human RPMI-8226 cells overexpressing ABCB1 using Ac-PAL-AMC as fluorogenic substrate incubated for 72 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.64, ALogP 0.45, HBA 7, HBD 3, PSA 146.44, QED 0.43
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)ncn1
InChIKey: PFOOSTYYGDXTKA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 453.42, ALogP 6.13, HBA 5, HBD 3, PSA 88.17, QED 0.34
Compound (SMILES): CCOC(=O)C(Nc1ccc(S(N)(=O)=O)cc1)C(=O)OCC
InChIKey: VINMKZJKPGADJD-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 57.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 330.36, ALogP 0.24, HBA 7, HBD 2, PSA 124.79, QED 0.54
Compound (SMILES): Cc1c(NC(=O)NNC(=O)c2ccc(S(N)(=O)=O)cc2)oc2ccccc12
InChIKey: SWPZLABVLATEQN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 by stopped- flow CO2 hydration assay
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 388.41, ALogP 1.86, HBA 5, HBD 4, PSA 143.53, QED 0.51
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccccc1-c1ccccc1)C(=O)O
InChIKey: GRORJDUSYRNCQE-LGAPAYSVSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293 cells co-expressing Rlucll-beta-arrestin2 assessed as induction of beta-arrestin2 recruitment to receptor incubated for 30 mins by BRET assay
Measurement: EC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 1591.89
Compound (SMILES): COC(=O)N1Cc2cc(S(C)(=O)=O)ccc2C1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: ZZECMHLTXSPBJB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Scintillation Proximity Assay (SPA: The scintillation proximity assay (SPA) was run in white polystyrene flat-bottom 384-well plates (Greiner, cat. No. 781075). Assays were carried out in 40 i1 reaction volumes. Various concentrations of test ligands in 0.4 microlitres of DMSO were added to assay plates using an acoustic liquid dispenser. 4 nM purified Nâ(HN)6-GST-TCS-hRORÎ³ (258-518) was mixed with 40 micrograms Yttrium oxide (YOx) glutathione SPA imaging beads in assay buffer (20 mM Tris, 150 mM NaCl, 10% Glycerol, 0.25% CHAPS, 1 mM TCEP) prior to adding 30 microlitres to test ligands. Assay plates were incubated for one hour at room temperature before adding 10 microlitres tritiated 2-(4-(ethylsulfonyl)phenyl)-N-(4-(2-(methoxymethyl)phenyl)thiophen-2-yl)acetamide to test plates in assay buffer (final concentration, 25 nM). Test plates were incubated for 16 hours and read using a LEADseeker Multimodality imaging instrument.
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 540.44, ALogP 3.66, HBA 6, HBD 2, PSA 113.01, QED 0.57
Compound (SMILES): O=C(CCCCCONC(=O)c1nccc2ccccc12)NO
InChIKey: BMUUUIGOTZRXBG-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human C-terminal His-fusion tagged/N-terminal Strep2 tagged HDAC8 (1 to 377 residues) expressed in insect cells using Boc-Lys(TFA)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 90 mins by fluorimetry
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 317.35, ALogP 1.96, HBA 5, HBD 3, PSA 100.55, QED 0.39
Compound (SMILES): Cc1ncsc1-c1ccc([C@@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](NC(=O)COCCOCc2cn(CCOc3ccc(N(Cc4cccc(O)c4Cl)CC4(c5ccccc5F)CCCC4)cc3)nn2)C(C)(C)C)cc1
InChIKey: IOOKGNDXFBQOTQ-YUFWIWHBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha D538G mutant (unknown origin) expressed in Escherichia coli preincubated for 15 mins followed by ligand addition and measured after 1 hr by fluorescent polarization assay
Measurement: IC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 1079.74
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-n3c(-c4ccc(CO)o4)cc4cnc5[nH]ccc5c43)cn2)C1
InChIKey: FBMMJCLHMFIELU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 signaling pathway in human TF-1 cells assessed as reduction in GM-CSF induced STAT5 phosphorylation preincubated for 2 hrs followed by GM-CSF addition and measured after 10 mins by HTRF method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.56, ALogP 2.73, HBA 9, HBD 2, PSA 145.97, QED 0.35
Compound (SMILES): CC(C)N1Cc2cc(C(F)(F)F)ncc2C2=CN=C(NCc3c(F)ccc4c3CCO4)N3C=NC(C1=O)C23
InChIKey: BNVSAXDUUSCZQU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 528.51, ALogP 3.51, HBA 7, HBD 1, PSA 82.42, QED 0.62
Compound (SMILES): CCOc1ccc(C(C)=O)cc1NC(=O)c1cccc(C(=O)NO)c1
InChIKey: RQXCVXFEJHFUED-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using ZMAL as substrate incubated for 90 mins by fluorescence based micro plate assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 342.35, ALogP 2.66, HBA 5, HBD 3, PSA 104.73, QED 0.43
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3CCCC3)cc2F)c1
InChIKey: ZKCWLHNBSUDOEE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P120gamma expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 527.62, ALogP 3.52, HBA 8, HBD 1, PSA 96.89, QED 0.48
Compound (SMILES): CN1CCC(CN2CCc3c(ncnc3Oc3ccc(NC(=O)c4cn(C5CC5)c(=O)n(-c5ccc(F)cc5)c4=O)cc3F)C2)CC1
InChIKey: JREIMVGWCLAHOC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Mus musculus
UniProt: Q60805
Assay: Inhibition of Mer in mouse BaF3 cells
Measurement: IC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 643.69, ALogP 4.15, HBA 10, HBD 1, PSA 114.59, QED 0.3
Compound (SMILES): COc1ccccc1CNC[C@H](O)[C@H](Cc1ccccc1)NC(=O)C(c1ccccc1)c1ccccc1
InChIKey: MNFKVBXMVYFICG-VMPREFPWSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2 expressed in HEK293 cell line assessed as reduction in [3H]GABA uptake incubated for 10 mins
Measurement: IC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 494.64, ALogP 4.71, HBA 4, HBD 3, PSA 70.59, QED 0.27
Compound (SMILES): COc1cc(F)c2nc(-c3cc(C)cc4c(=O)n(C)cnc34)sc2c1
InChIKey: FCNIWUQNRMFWBU-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR1 expressed in Ga15-HEK293 cells assessed as reduction in PAR1 AP SFFLRR-NH2-induced cytosolic calcium incubated for 24 hrs by FLIPR - calcium mobilization assay
Measurement: IC50 > 3162 nM (pChEMBL 5.5)
Descriptors: MW 355.39, ALogP 3.67, HBA 6, HBD 0, PSA 57.01, QED 0.55
Compound (SMILES): CC(=O)N1CCCN(c2cccc(Nc3nccc(-c4cnc5n(C)cccc4-5)n3)c2)CC1
InChIKey: OADVNCSNMCTMIX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) using histone 1 protein substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 441.54, ALogP 3.78, HBA 7, HBD 1, PSA 79.18, QED 0.52
Compound (SMILES): C[C@@H](c1ccc2ccc(O[C@H]3CC[C@@H](C(F)(F)F)CC3)c(C(F)(F)F)c2c1)N1C2CCC1CC(C(=O)O)C2
InChIKey: PZASAAIJIFDWSB-BFWXTJNGSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes incubated for 30 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.55, ALogP 7.75, HBA 3, HBD 1, PSA 49.77, QED 0.39
Compound (SMILES): CN(c1cccc2ccccc12)S(=O)(=O)C1CC2OC1C(c1ccc(NC(=O)CCCCCCC(=O)O)cc1)=C2c1ccc(O)cc1
InChIKey: YGCSFYKMJPJLIE-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 incubated for 15 mins by fluorogenic assay
Measurement: IC50 = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 654.79, ALogP 6.83, HBA 6, HBD 3, PSA 133.24, QED 0.13
Compound (SMILES): COc1cc(OC)c(F)c(N2Cc3cnc4c(c3N(c3ccc(C#N)cc3)C2=O)CC(=O)N4)c1F
InChIKey: ZEALNXGKDNCEDZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzymatic Assay: The inhibitor potency of the exemplified compounds was measured in an enzyme assay that measures peptide phosphorylation using FRET measurements to detect product formation. Inhibitors were serially diluted in DMSO and a volume of 0.5 μL was transferred to the wells of a 384-well plate. For FGFR3, a 10 μL volume of FGFR3 enzyme (Millipore) diluted in assay buffer (50 mM HEPES, 10 mM MgCl2, 1 mM EGTA, 0.01% Tween-20, 5 mM DTT, pH 7.5) was added to the plate and pre-incubated for 5-10 minutes. Appropriate controls (enzyme blank and enzyme with no inhibitor) were included on the plate. The assay was initiated by the addition of a 10 μL solution containing biotinylated EQEDEPEGDYFEWLE peptide substrate (SEQ ID NO: 1) and ATP (final concentrations of 500 nM and 140 μM respectively) in assay buffer to the wells. The plate was incubated at 25° C. for 1 hr. The reactions were ended with the addition of 10 μL/well of quench solution (50 mM Tris, 150 mM NaCl, 0.5 mg/mL BSA, pH 7.8; 30 mM EDTA with Perkin Elmer Lance Reagents at 3.75 nM Eu-antibody PY20 and 180 nM APC-Streptavidin). The plate was allowed to equilibrate for 1 hr before scanning the wells on a PheraStar plate reader (BMG Labtech).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 477.43, ALogP 4.02, HBA 6, HBD 1, PSA 107.79, QED 0.61
Compound (SMILES): CN(C)c1nccn2c(-c3cnc(N)nc3)c(-c3ccc(F)cc3)nc12
InChIKey: XDFWAKIRQLKZKR-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9/CyclinT expressed in baculovirus infected Sf9 cells using YSPTSPSYSPTSPSYSPTSPSKKK as substrate in presence of ATP measured after 30 mins by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.37, ALogP 2.64, HBA 7, HBD 1, PSA 85.23, QED 0.61
Compound (SMILES): C[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(N)c2c(=O)n1-c1ccccc1
InChIKey: YHUNTIUERLPKIG-LBPRGKRZSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length His-tagged p110delta/p85alpha expressed in baculovirus expression system measured after 60 mins in presence of ATP by ATP-competitive binding assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 398.43, ALogP 2.81, HBA 8, HBD 3, PSA 127.4, QED 0.4
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OC[C@@H](O)[C@H](O)COc3cccc2c3)cc1OC
InChIKey: KMMZNLFAOHLXKG-NXKLTUDVSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1B (SINGLE PROTEIN), Homo sapiens
UniProt: P68106
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP12.6 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition assay
Measurement: Kd = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 761.91, ALogP 6.18, HBA 11, HBD 2, PSA 142.45, QED 0.25
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@](C)(Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: JCOWJJBYVFZCKK-YXVKBCGGSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293 cells co-expressing Rlucll-beta-arrestin2 assessed as induction of beta-arrestin2 recruitment to receptor incubated for 30 mins by BRET assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1635.94
Compound (SMILES): Cl.NC1CC1c1ccc(NC(=O)OCc2ccccc2)cc1
InChIKey: NHQAVYFVODYTGV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in Pichia pastoris using benzylamine as substrate by peroxidase-coupled method
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 282.34, ALogP 3.25, HBA 3, HBD 2, PSA 64.35, QED 0.9
Compound (SMILES): OCc1n[nH]c2ccc3nc(-c4c[nH]nc4C(F)(F)F)c4c(c3c12)CCCC4
InChIKey: QWFWQJOFUNDIAZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) in presence of [32P]gammaATP by image analyser
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 387.37, ALogP 3.89, HBA 4, HBD 3, PSA 90.48, QED 0.49
Compound (SMILES): C#CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)[nH]c23)CC1
InChIKey: YGPHJRJCXOYFAN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of N-terminal GST-tagged ITK (2 to 620 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 2033 nM (pChEMBL 5.690000057220459)
Descriptors: MW 453.5, ALogP 3.56, HBA 5, HBD 2, PSA 105.72, QED 0.45
Compound (SMILES): NC(=O)c1cccc2cc(C(=O)N3CCN(Cc4cc5nc(-c6cnc(N)nc6)nc(N6CCOCC6)c5s4)CC3)oc12
InChIKey: WARUZPFHLRLCHE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate measured after 1 hr by ADP-glo plus luminescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 599.68, ALogP 2.37, HBA 12, HBD 2, PSA 169.83, QED 0.29
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nncc(-n4ccnc4)c3c2)cnc1Cl)c1ccccc1
InChIKey: QKUMTMOJNZWMQU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 = 4.02 nM (pChEMBL 8.399999618530273)
Descriptors: MW 462.92, ALogP 4.33, HBA 7, HBD 1, PSA 102.66, QED 0.39
Compound (SMILES): Cc1cccc(Cn2c(CN3CCN(C(=O)C4CC4)CC3)nc3ccccc32)c1
InChIKey: UUGHMMOWDDXPKH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of human ALDH2 assessed as NADH formation using propionaldehyde as substrate by spectrophotometry
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 388.52, ALogP 3.45, HBA 4, HBD 0, PSA 41.37, QED 0.67
Compound (SMILES): Cc1ccc(-c2nc(CNc3ccc(C(=O)NO)cc3)n(-c3ccccc3)n2)s1
InChIKey: FHHRSQAWPUUWAA-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 405.48, ALogP 4.04, HBA 7, HBD 3, PSA 92.07, QED 0.33
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@H](C)O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: LBOODJYGYKKGGX-YKJRIGCOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of rat alpha4beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1312.58
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)CCCCCCCC(=O)NO)(C3)C2
InChIKey: FFQIAPNNAZFJSB-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using [RHKK(Ac)] fluorogenic substrate
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 364.53, ALogP 4.09, HBA 3, HBD 3, PSA 78.43, QED 0.33
Compound (SMILES): COc1cc(F)c(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12
InChIKey: HJEBGPNPTGXZIA-GSBZAIBZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 691.57, ALogP 9.75, HBA 4, HBD 1, PSA 76.07, QED 0.2
Compound (SMILES): C[C@H]1C[C@H](C(=O)O)CC[C@H]1NN1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: MUHYHLFUAPFACM-FIHPKFJVSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at Gal4-fused RORalpha (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 654.62, ALogP 6.2, HBA 5, HBD 2, PSA 86.71, QED 0.29
Compound (SMILES): CC(C)n1cc(C(=O)Nc2cc(F)c(-c3c[nH]c4ncnc(N)c34)cc2F)c(=O)c(-c2ccc(F)cc2)c1
InChIKey: NHYCOOHRGHVZOI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 518.5, ALogP 5.29, HBA 6, HBD 3, PSA 118.69, QED 0.29
Compound (SMILES): O=C(C1CC1)N1CCN(Cc2nc3ccccc3n2Cc2cccc(Cl)c2)CC1
InChIKey: MOOPXTKSFMRYPX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of human ALDH2 assessed as NADH formation using propionaldehyde as substrate by spectrophotometry
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 408.93, ALogP 3.79, HBA 4, HBD 0, PSA 41.37, QED 0.64
Compound (SMILES): C=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(OC(C)C)cc2C)C1
InChIKey: FRSMPMAHADWRAI-QGZVFWFLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Kinase Lanthascreen Binding Assay: A BTK kinase lanthascreen binding assay monitors compound binding to unphosphorylated-BTK kinase domain (UP-BTK), by competing with a fluorescent labeled tracer. UP-BTK, consisting of the kinase domain of non-phosphorylated BTK protein (389-659aa), was produced in a Baculovirus/insect cell expression system. Into a 384-well plate, 2 ng of GST-tagged human BTK (389-659aa) was incubated with compound, 50 nM of Tracer 236 and 2 nM anti-GST antibody for 60 minutes using an optimized Lanthascreen assay. After 60 minutes, plates were read at 340 nM and 615/665 nM in an Infinite F500 (Tecan).
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 519.63, ALogP 4.98, HBA 6, HBD 2, PSA 103.87, QED 0.45
Compound (SMILES): Cn1cc(-c2nc3c(-c4ccc(CNC(=O)c5cc6c(s5)CCCC6)c(F)c4)ccnc3[nH]2)cn1
InChIKey: PKTJZXHYXWJXQQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Microfluidic Off-Chip Mobility Shift Assay Protocol for Potency Assessment Against BTK C481S Enzyme: The protocol below describes a microfluidic, off-chip mobility shift kinase assay to measure inherent potency of compounds against BTK C481S enzyme. The mechanics of the assay platform are described by the vendor (PerkinElmer, Hopkinton, Mass.) on their website at the following URL: http://caliperls.com.Briefly, 2.5× stocks of His-TEV-hsBTK(328-659)(C481S) from the Merck Serono Protein Purification Laboratory in Darmstadt, Germany (PCS, Q27/234), 1.6×ATP and appropriate KinKDR peptide substrate (FITC-AHA-EEPLYWSFPAKKK-NH2; Tufts University Core Facility custom synthesis) were prepared in kinase reaction buffer consisting of 25 mM MgCl2, 0.015% Brij-35 (30%), 100 mM HEPES, pH 7.5, and 10 mM DTT.5 uL of enzyme buffer and 7.5 uL of ATP/KinKDR peptide substrate mix were added to Matrix (#4315) 384-well, sterile, flat-bottom polypropylene plates (Thermo Fisher Scientific, Hudson, N.H.) with 125 nL of serially diluted compounds prepared in 100% DMSO, and incubated for 90 min. at 25° C. Following the incubation period, reactions were terminated by adding 65 uL quench buffer consisting of 100 mM HEPES, pH 7.5, 0.015% Brij-35 (30%), 0.277% Coating Reagent #3 (PerkinElmer, Mountain View, Calif.), 5% DMSO. Terminated reactions were monitored at −2 PSI, −3000 V/−700 Volts in a LabChip 3000 plate reader from Caliper Life Sciences, a PerkinElmer Company (Hopkinton, Mass.), and the activity was quantified by laser-induced fluorescence measuring the charge/mass difference between substrate and product resulting from peptide phosphorylation. IC50 and efficacy were determined by plotting log [Inhibitor] vs. % Activity in GeneData Screener (Basel, Switzerland).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 486.58, ALogP 5.03, HBA 6, HBD 2, PSA 88.49, QED 0.36
Compound (SMILES): Cc1ccc(CN2CCS(=O)(=O)N(c3ccc(S(N)(=O)=O)cc3)C2)cc1
InChIKey: IHSWRKIJTVDUTO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 84.5 nM (pChEMBL 7.070000171661377)
Descriptors: MW 395.51, ALogP 1.25, HBA 5, HBD 1, PSA 100.78, QED 0.84
Compound (SMILES): CCOc1cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)nn2)cc(Cl)n1
InChIKey: WBANUGXLMVIJLV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at recombinant human S1P2 receptor in HFL1 cells assessed as inhibition of EC80 S1P-induced IL8 release incubated for 16 to 24 hrs in absence of HSA by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 469.86, ALogP 3.97, HBA 7, HBD 2, PSA 106.85, QED 0.53
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NCC(C)c1ccc(C(C)C)cc1
InChIKey: MLGLIGBDVREXSK-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in sf9 insect cell membranes co-expressing Galphai2/Gbeta1gamma2 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 416.6, ALogP 3.51, HBA 4, HBD 4, PSA 118.42, QED 0.3
Compound (SMILES): O=C(Nc1ccc(Oc2cc(NCCO)ncn2)cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: OFILTDUVSIVKNP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 433.39, ALogP 4.34, HBA 6, HBD 4, PSA 108.4, QED 0.44
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(CC(=O)NC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: QEDPLVNWJHQACU-DMWVGKOKSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from human muscarinic M4 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 917.13, ALogP -0.88, HBA 13, HBD 10, PSA 292.55, QED 0.04
Compound (SMILES): COc1cc(OC)c(F)c(N2Cc3cnc4[nH]c(-c5cnn(C)c5)cc4c3N(C)C2=O)c1F
InChIKey: BEIAIBOGYLFZCK-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB (unknown origin) incubated for 90 mins in presence of ATP by HTRF assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 454.44, ALogP 3.84, HBA 6, HBD 1, PSA 88.51, QED 0.51
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ccc2c(n1)C(O)(CC)CC2
InChIKey: OXTSYWDBUVRXFF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: Q56UN5
Assay: Inhibition of YSK4 (unknown origin)
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 526.65, ALogP 3.2, HBA 10, HBD 2, PSA 104.34, QED 0.35
Compound (SMILES): COc1cc2nc(-c3ccc(C)s3)cc(NCC3CCN(c4ncc(C(=O)NO)cn4)CC3)c2cc1OC
InChIKey: FTVLRUPQBBBASB-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human DNMT1 enzyme using polydeoxy-inosine polydeoxy-cytosine DNA as substrate incubated for 15 mins in presence of SAM by TR-FRET assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 534.64, ALogP 4.53, HBA 10, HBD 3, PSA 121.73, QED 0.22
Compound (SMILES): CC(=O)c1ccc(NC(=O)CS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: IYKLWTZEHOXAFA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 331.39, ALogP 2.61, HBA 4, HBD 1, PSA 80.31, QED 0.85
Compound (SMILES): O=C(O)c1cc(F)cc(COc2ccc(C(F)(F)F)cc2Cl)c1
InChIKey: WSQNJLCJGCKOFD-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 20 uM of deoxycholic acid by HTRF assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 348.68, ALogP 4.78, HBA 2, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): C=CC(=O)N1CC[C@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2C)C1
InChIKey: VXJXHNMYRAHBBO-SFHVURJKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: TBD: TBD
Measurement: IC50 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 539.62, ALogP 5.6, HBA 6, HBD 2, PSA 103.87, QED 0.31
Compound (SMILES): COc1ccccc1C1CC1CNC/C=C/COc1ccc2ccc(=O)[nH]c2c1
InChIKey: JPWJEOXRYREVNQ-SNAWJCMRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T cells co-expressing Rluc8-tagged Galpahi1 assessed as Galphai1 dissociation preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 390.48, ALogP 3.87, HBA 4, HBD 2, PSA 63.35, QED 0.43
Compound (SMILES): COc1ccccc1C1CC1CNCCCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: GHYIIELOMOENPF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T cells co-expressing Rluc8-tagged Galpahi1 assessed as Galphai1 dissociation preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 406.53, ALogP 4.48, HBA 4, HBD 2, PSA 63.35, QED 0.46
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: LKSQYDJAPDOHRU-WCTYMAGYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse 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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 882.8, ALogP 3.33, HBA 6, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): Cc1nc2c([C@H](C)c3ccc(C(C)(C)C)cc3)nn(CCF)c2c(=O)[nH]1
InChIKey: BJQIRHYYUPTLHG-GFCCVEGCSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 356.45, ALogP 3.85, HBA 4, HBD 1, PSA 63.57, QED 0.77
Compound (SMILES): CCN(C(=O)c1cc(C(C)C)c(O)cc1O)c1cccnc1
InChIKey: CFNZXIBOGQPSNR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate by LC-MS/MS analysis
Measurement: IC50 = 14970 nM (pChEMBL 4.829999923706055)
Descriptors: MW 300.36, ALogP 3.28, HBA 4, HBD 2, PSA 73.66, QED 0.91
Compound (SMILES): O=C1CCc2ccc(OCCCCNCC3CC3c3cccc(Cl)c3Cl)cc2N1
InChIKey: QFYZGXPIOVYJOV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T cells co-expressing Rluc8-tagged Galpahi1 assessed as Galphai1 dissociation preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 433.38, ALogP 5.43, HBA 3, HBD 2, PSA 50.36, QED 0.52
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nncc(-c4cnc(N5CCOCC5)nc4)c3c2)cnc1Cl)c1ccccc1
InChIKey: JDQJRYKTFFQLMZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 = 4.42 nM (pChEMBL 8.359999656677246)
Descriptors: MW 560.04, ALogP 4.44, HBA 9, HBD 1, PSA 123.09, QED 0.3
Compound (SMILES): CC1(C)CCc2cc(Cl)ccc2N1Cc1ccc(C(=O)NO)cc1
InChIKey: QXPUBTPSDQKZSP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human HDAC6 expressed in baculovirus infected Sf9 insect cells using RHKKAc fluorogenic peptide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 2 hrs by fluorescence assay
Measurement: IC50 = 19550 nM (pChEMBL 4.710000038146973)
Descriptors: MW 344.84, ALogP 4.19, HBA 3, HBD 2, PSA 52.57, QED 0.65
Compound (SMILES): O=C1c2ccc(F)cc2CC1CCN1CCN(c2ccccn2)CC1
InChIKey: ZEDZOJZPJMLGQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from human 5-HT2A receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 75.9 nM (pChEMBL 7.119999885559082)
Descriptors: MW 339.41, ALogP 2.79, HBA 4, HBD 0, PSA 36.44, QED 0.86
Compound (SMILES): C/C=C1/CN2CC[C@@]34c5cc(O)ccc5N(C)[C@]35OC[C@@]4(C(=O)OC)[C@H]1C[C@H]25
InChIKey: YILKZADAWNUTTB-QLWRWLBVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO-K1 cells by radioligand binding assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 382.46, ALogP 2.02, HBA 6, HBD 1, PSA 62.24, QED 0.59
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.O=c1[nH]/c(=N\OCc2ccccc2)c(F)cn1[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: WZXVVDKODWTTKZ-ZBRBXNJLSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat CD73 using [3H]-AMP as substrate by radiometric assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 525.32, ALogP -0.7, HBA 10, HBD 6, PSA 213.13, QED 0.18
Compound (SMILES): CC12CC3CC(C)(C1)CC(NCc1ccc(NC(=O)CCCCCCC(=O)NO)cc1)(C3)C2
InChIKey: WLSVOCQBROCUNL-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using [RHKK(Ac)] fluorogenic substrate
Measurement: IC50 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 455.64, ALogP 5.31, HBA 4, HBD 4, PSA 90.46, QED 0.21
Compound (SMILES): Cc1ccc(S(=O)(=O)SCc2ccc(C(C)C)cc2)cc1
InChIKey: QEPADCWYAPMDGA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured by Ellman's method
Measurement: Ki = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 320.48, ALogP 4.74, HBA 3, HBD 0, PSA 34.14, QED 0.75
Compound (SMILES): Cc1n[nH]c2cc(F)c3nc(-c4c[nH]nc4C(F)(F)F)c4c(c3c12)CCCC4
InChIKey: PHLVHKVYPBUWOL-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) in presence of [32P]gammaATP by image analyser
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 389.36, ALogP 4.85, HBA 3, HBD 2, PSA 70.25, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccc(Cl)s3)CC2)cc1
InChIKey: HPMWHZIEQIOVQB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of full length human CA12 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 413.91, ALogP 1.65, HBA 5, HBD 1, PSA 100.78, QED 0.83
Compound (SMILES): NCCCn1nnc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIKey: ZJBABFDZOGBDCB-UHFFFAOYSA-N
Target: Cytochrome P450 3A5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20815
Assay: Reversible inhibition of CYP3A5 in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH by LC-MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 329.79, ALogP 3.13, HBA 6, HBD 1, PSA 78.85, QED 0.75
Compound (SMILES): FC(F)c1cncc(-c2ccc3ncc4[nH]nc(C5CCOCC5)c4c3c2)c1
InChIKey: HXIMOOZRCPTJDQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PI(4,5)P2 as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 380.4, ALogP 5, HBA 4, HBD 1, PSA 63.69, QED 0.54
Compound (SMILES): CC(C)Oc1cc(F)ccc1Nc1ncnc2ccc(-c3ccc(C(=O)N4CCNCC4)cc3)nc12
InChIKey: FWTKVRZMQJINSD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant human PIM1 using KKRNRTLTV as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 486.55, ALogP 4.41, HBA 7, HBD 2, PSA 92.27, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])s3)CC2)cc1
InChIKey: YURDMJLUHPHUMG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of full length human CA12 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 424.46, ALogP 0.9, HBA 7, HBD 1, PSA 143.92, QED 0.57
Compound (SMILES): Fc1ccc(-c2n[nH]cc2N2CCCNCC2)cc1
InChIKey: JLFGIHQJKUNEJH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki = 1683 nM (pChEMBL 5.769999980926514)
Descriptors: MW 260.32, ALogP 2.02, HBA 3, HBD 2, PSA 43.95, QED 0.87
Compound (SMILES): CC(=O)N[C@@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](CCNC(=N)N)NCCN1CCN(CCC(=O)NC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: AFDRPMSXUAAFLL-XAJDFITESA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]-NMS from human muscarinic M5 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 903.1, ALogP -1.27, HBA 13, HBD 10, PSA 292.55, QED 0.05
Compound (SMILES): CN(C)C1CCN(c2ccc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)nc2)CC1
InChIKey: PBJMGYJAKOSSSQ-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin) using Z-Leu-Arg-AMC as substrate pretreated for 60 mins followed by substrate addition incubated for 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.95, ALogP 5.56, HBA 7, HBD 2, PSA 69.21, QED 0.47
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3C[C@@H](C)O[C@@H](C)C3)cc2)c1
InChIKey: MZWRJTXPNXCLMU-OYRHEFFESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P120gamma expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 550.68, ALogP 4.37, HBA 8, HBD 1, PSA 102.88, QED 0.44
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: ATDHPNPDBDEQAK-BCTYQQKGSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of rat alpha2beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1706.98
Compound (SMILES): Cc1cccc(CN(CC2(c3ccccc3F)CCCC2)c2ccc(OCCn3cc(COCCOCCOc4cc(-c5scnc5C)ccc4CNC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@@H](NC(=O)C4(F)CC4)C(C)(C)C)nn3)cc2)c1Cl
InChIKey: LDKOGDKHHNDSAU-FIQOJKKOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human MCF7 cells assessed as reduction in PGR gene expression incubated for 24 hrs by qPCR analysis
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1151.82
Compound (SMILES): Cc1ccc(-c2cc3cnc4[nH]ccc4c3n2-c2cnn(CCCC#N)c2)s1
InChIKey: JZOIEFIDJQJNID-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 signaling pathway in human THP-1 cells assessed as reduction in IL-4 induced STAT6 phosphorylation preincubated for 2 hrs followed by IL-4 addition and measured after 10 mins by HTRF method
Measurement: IC50 = 5430 nM (pChEMBL 5.260000228881836)
Descriptors: MW 386.48, ALogP 5.04, HBA 6, HBD 1, PSA 75.22, QED 0.43
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3CCCCC3)s2)c1
InChIKey: VHVDCFXFNAMIPR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as reduction in cytostim-stimulated IFNgamma production preincubated for 1 hr followed by cytostim stimulation and measured after 20 hrs by electrochemiluminescence assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 526.68, ALogP 4.8, HBA 8, HBD 1, PSA 93.65, QED 0.45
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)N2CC[C@H](OC)C2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: AWOSHOXWJZWZLO-KVUQKWMSSA-N
Target: Proteasome subunit beta type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P28070
Assay: Inhibition of human trypsin-like activity of 20s proteasome beta 2c subunit using SUC-KQL-AMC as flurogenic substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 580.68, ALogP 1.63, HBA 7, HBD 3, PSA 138.6, QED 0.31
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCN3CCN(c4ccc(-n5ccc6ncccc6c5=O)cc4)CC3)c2c1
InChIKey: QGUBOPJCHFVENQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of 5-HT2a (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.6, ALogP 4.49, HBA 6, HBD 1, PSA 80.95, QED 0.38
Compound (SMILES): CN(CCC=C1c2ccccc2-c2ccccc21)C(CCO)C(=O)NCc1ccc(F)cc1
InChIKey: KWEXLOGIZOTABQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 978 nM (pChEMBL 6.010000228881836)
Descriptors: MW 444.55, ALogP 4.63, HBA 3, HBD 2, PSA 52.57, QED 0.4
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)NC(=O)NCCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: YIFYGPPLHVPKOD-SKGSPYGFSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK299 from human neuropeptide Y Y1 receptor in human SK-N-MC cells measured after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1162.37
Compound (SMILES): COc1cc(OC)c(F)c(N2Cc3cnc4[nH]ccc4c3N(C)C2=O)c1F
InChIKey: LHWABYLWRJNIIY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human FGFR3 using biotinylated-EQEDEPEGDYFEWLE peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 374.35, ALogP 3.43, HBA 4, HBD 1, PSA 70.69, QED 0.76
Compound (SMILES): CC(=O)N1CCCN(c2cccc(Nc3nccc(-c4c[nH]c5ncccc45)n3)c2)CC1
InChIKey: JISLYHZGPUPOHU-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin) using HYSPTSPSYSPTSPSYSPTSPSKKKK-O substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 427.51, ALogP 3.82, HBA 6, HBD 2, PSA 90.04, QED 0.51
Compound (SMILES): COc1ccc(-c2c3oc(=O)c(C(=O)O)cc3cc3cc(C(=O)O)c(=O)oc23)cc1
InChIKey: PXEIGYMKOKMIOT-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in CHO-K1 cells assessed as desensitization of zaprinast-induced DMR response preincubated for 1 hr followed by zaprinast stimulation by DMR desensitization assay
Measurement: IC50 = 48.15 nM (pChEMBL 7.320000171661377)
Descriptors: MW 408.32, ALogP 2.97, HBA 7, HBD 2, PSA 144.25, QED 0.38
Compound (SMILES): COc1cc2nc(NC3CC3)nc(NC3CCN(C(C)C)CC3)c2cc1OC.O=C(O)C(F)(F)F
InChIKey: NDSGSTXTTGUGQD-UHFFFAOYSA-N
Target: Inactive serine/threonine-protein kinase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: P49842
Assay: Inhibition of recombinant human STK19 assessed as NRAS phosphorylation in presence of 300 uM ATP
Measurement: IC50 = 680.7 nM (pChEMBL 6.170000076293945)
Descriptors: MW 385.51, ALogP 3.51, HBA 7, HBD 2, PSA 71.54, QED 0.76
Compound (SMILES): CNC(=O)CCCCCCCn1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21
InChIKey: ZLJFPDJEZABMJB-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Ac-peptide as a substrate pretreated for 15 mins followed by substrate addition
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 422.49, ALogP 2.89, HBA 9, HBD 3, PSA 150.77, QED 0.35
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3CCCC3)c(F)c2)c1
InChIKey: KWXLBZZHWIABCM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as reduction in cytostim-stimulated IFNgamma production preincubated for 1 hr followed by cytostim stimulation and measured after 20 hrs by electrochemiluminescence assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 527.62, ALogP 3.52, HBA 8, HBD 1, PSA 96.89, QED 0.48
Compound (SMILES): O=C1CCc2cc(OCCCN3CCN(c4ccccn4)CC3)ccc21
InChIKey: ZKLWDLIUAFTPCZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 351.45, ALogP 2.8, HBA 5, HBD 0, PSA 45.67, QED 0.75
Compound (SMILES): Cc1cccc(S(=O)(=O)n2ccc3c(N4CCNCC4)nc4ccccc4c32)c1
InChIKey: IPEQZSDWFQRQIF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 4139 nM (pChEMBL 5.380000114440918)
Descriptors: MW 406.51, ALogP 3.14, HBA 6, HBD 1, PSA 67.23, QED 0.57
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(Br)c3)n2)C[C@@H]1O
InChIKey: PZCKLTWSXFDLLP-OGWOLHLISA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE in human HCT116 cells assessed as redistribution of SUMO2/3 proteins from nucleus to cytosol preincubated for 2 hrs followed by compound washout and measured after 8 hrs by immunofluorescence assay
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 551.42, ALogP 1.49, HBA 10, HBD 3, PSA 162.32, QED 0.33
Compound (SMILES): O=C(O)CCCn1nnc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIKey: AQANURZKWAQXDO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Reversible inhibition of CYP2D6 in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH by LC-MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 358.79, ALogP 3.65, HBA 6, HBD 1, PSA 90.13, QED 0.69
Compound (SMILES): CC1(C)CN(c2cc(C(F)(F)F)cc3cncn23)CC[C@@]12NC(=O)NC2=O
InChIKey: UBMTZODMRPHSBC-INIZCTEOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using sulfaphenazole as substrate incubated for 10 mins in presence of NADPH by LCMS/MS analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 381.36, ALogP 2.17, HBA 5, HBD 2, PSA 78.74, QED 0.74