lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)CCCOc1ccc(C(=O)c2cccc3ccccc23)c2ccccc12
InChIKey: CCILRSHKCPEQDF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from membrane bound human CB1 receptor after 1 hr by beta scintillation counting method
Measurement: IC50 = 14130 nM (pChEMBL 4.849999904632568)
Descriptors: MW 398.46, ALogP 5.56, HBA 4, HBD 0, PSA 52.6, QED 0.23
Compound (SMILES): COc1ccc(-c2nsc(C(F)(F)F)c2COc2c(F)cc(CCC(=O)O)cc2F)cc1
InChIKey: MPEXTWFVWCFKPA-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at PK-tagged human GPR120 long isoform expressed in CHOK1 cells co-expressing EA-tagged beta-arrestin assessed as beta-gal enzyme complex formation after 90 mins by enzyme fragment complementation assay
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 473.42, ALogP 5.71, HBA 5, HBD 1, PSA 68.65, QED 0.42
Compound (SMILES): COC(=O)c1c(Nc2ccc(-c3ccc(C#N)cc3)cc2)c2nccnc2n(O)c1=O
InChIKey: GYFSUAZVNDQKCU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 BH10 reverse transcriptase RNase H activity expressed in Escherichia coli using [32P]-labeled template primer 31Trna/21P as substrate pretreated for 5 mins followed by substrate addition by polyacrylamide gel electrophoresis method
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 413.39, ALogP 3.1, HBA 9, HBD 2, PSA 130.13, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(C2=NCCN2c2ccc(Cl)cc2)cc1
InChIKey: YUNRIGMGNUAEQV-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 608.2 nM (pChEMBL 6.21999979019165)
Descriptors: MW 335.82, ALogP 2.25, HBA 4, HBD 1, PSA 75.76, QED 0.93
Compound (SMILES): O=S(=O)(c1ccc(O)c2ncccc12)C1CCCC1
InChIKey: RRXFHJFZWNODIX-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of c-terminal hexa-His tagged human S-COMT expressed in HEK293-6E cell membrane homogenate using 7,8-dihydroxy-4-methylcoumarin as substrate after 1 hr in presence of SAM by MTase glo methyltransferase assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 277.35, ALogP 2.66, HBA 4, HBD 1, PSA 67.26, QED 0.92
Compound (SMILES): Cc1ccc(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(N3CCN(c4cc(C)nc5ncnn45)CC3)n2)cc1
InChIKey: PZHDBHCJUXSDHS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by spectroscopy based Ellman's method
Measurement: IC50 = 859 nM (pChEMBL 6.070000171661377)
Descriptors: MW 546.01, ALogP 4.53, HBA 11, HBD 2, PSA 112.29, QED 0.32
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)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]2CCCN2C1=O
InChIKey: RHMSPEBCQQOKQO-WOXYQRHUSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Inverse agonist activity at mouse MC5R expressed in HEK293 cells incubated for 2 hrs by AlphaScreen cAMP assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 985.2, ALogP -0.89, HBA 10, HBD 12, PSA 339.02, QED 0.06
Compound (SMILES): CN(C[C@H]1Cc2c(cccc2N2CCN(c3ccccn3)CC2)CN1)[C@H]1CCCc2cccnc21
InChIKey: BYRBAVZUSYTLIS-SQHAQQRYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in insect cells microsomes using AMMC as substrate preincubated for 30 mins followed by NADP addition and measured after 45 mins by fluorescence analysis
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 468.65, ALogP 3.83, HBA 6, HBD 1, PSA 47.53, QED 0.61
Compound (SMILES): Cc1nnn2c1-c1ccccc1N(c1ccc(Cl)cc1)CC2
InChIKey: JBKUGHMRISDLDL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of human His-tagged Brd2 bromodomain 2 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 310.79, ALogP 4.06, HBA 4, HBD 0, PSA 33.95, QED 0.68
Compound (SMILES): CCOC(=O)C[C@@H]1Cc2ccccc2C2(CCC(N3CCc4cc(OC)c(OC)cc4C3)CC2)O1
InChIKey: DERULDCTYFJVDG-AOHZEJALSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membranes incubated for 120 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 479.62, ALogP 4.79, HBA 6, HBD 0, PSA 57.23, QED 0.56
Compound (SMILES): C#CC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc4c[nH]c5ccc(Br)cc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: VEEQSZWXUOUXPZ-ZEGFWLDJSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 expressed in HEK293 cells at holding potential of -125 mV after 10 mins by patchxpress-based electrophysiology assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 3777.34
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Cc1cc[n+](Cc3cccc(O)c3)cc1C(N)=O)C2.[Br-]
InChIKey: CNPFVVYWSOWDLU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 = 5361 nM (pChEMBL 5.269999980926514)
Descriptors: MW 433.48, ALogP 2.44, HBA 5, HBD 2, PSA 102.73, QED 0.56
Compound (SMILES): C=CC(=O)Nc1cccc(-c2ccc(NC(=O)Nc3ccc(F)cc3F)cc2)n1
InChIKey: ONWOEXHIBNPSIK-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2 (unknown origin) after 4 hrs by ADP-Glo assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 394.38, ALogP 4.8, HBA 3, HBD 3, PSA 83.12, QED 0.54
Compound (SMILES): Clc1ccc(C[n+]2ccc(Cn3c4c(c5ccccc53)CCCC4)cc2)cc1.[Cl-]
InChIKey: KEHAJABLALQMKZ-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 387.93, ALogP 5.56, HBA 1, HBD 0, PSA 8.81, QED 0.41
Compound (SMILES): Cc1cc(F)cc([C@H](Cn2c(=O)c(N3CCN(Cc4ccc(C(F)(F)F)o4)CC3)c(C)n(Cc3c(F)cccc3F)c2=O)NCCCC(=O)O)c1
InChIKey: GZTDNNCBRGJPBF-LJAQVGFWSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cells after 1 hr by microbeta scintillation counting method
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 721.7, ALogP 5.22, HBA 9, HBD 2, PSA 112.95, QED 0.14
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](CNO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: DVJYXHGLURNKGS-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as reduction in [14C]AMG uptake after 1 hr by microbeta counting method
Measurement: EC50 = 8167 nM (pChEMBL 5.090000152587891)
Descriptors: MW 423.89, ALogP 1.83, HBA 7, HBD 5, PSA 111.41, QED 0.43
Compound (SMILES): O=C(NO)c1ccc(CNC2CC2c2ccccc2)cc1
InChIKey: BWTYCKXFSJVJTA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Histone Deacetylase Assay : Histone deacetylase assay was done as per manufacturer's instructions. Briefly, assay buffer, 200 uM HDAC substrate (fluorogenic HDAC acetylated peptide substrate for class I HDACs (HDACs 1, 2, and 3) and class 2b HDACs (HDACs 6 and 10) and 1% BSA are taken as a master mix and aliquoted as 40 ul per well. Compounds (10×) were diluted in assay buffer and were added to respective wells of a black 96 well plate. HDAC6 human recombinant enzyme was thawed on ice and 5 μl (7 ng/ul) enzyme was added per well. The plate was incubated at 37° C. for 1 hour. Developer solution was then added (50 μl per well) and incubated at room temperature for 10 minutes. Fluorescence was measured at an excitation wave length of 350-380 nm and emission wavelength of 440-480 nm.
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 282.34, ALogP 2.45, HBA 3, HBD 3, PSA 61.36, QED 0.58
Compound (SMILES): O=C(O)[C@@H](CC1CCC1)[C@H]1CS1
InChIKey: SATBRUMVAPRFBK-JGVFFNPUSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A using N-(4-methoxyphenylazoformyl)-Phe-OH as substrate preincubated for 2 mins followed by susbtrate addition measured for 15 mins at 30 secs interval
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 186.28, ALogP 1.99, HBA 2, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): O=C(NC[C@@H]1[C@H]2CN(C(=O)OCc3cc(Cl)cc(Cl)c3)C[C@@H]12)c1ccc2[nH]c(=O)oc2c1
InChIKey: BMISWWBEUSGXST-OSYLJGHBSA-N
Target: Autotaxin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64610
Assay: Inhibition of ATX in rat whole blood using LPA 17:0 as substrate after 1 hr by LC-MS/MS analysis
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 476.32, ALogP 3.67, HBA 5, HBD 2, PSA 104.64, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccc(S(N)(=O)=O)cc3)[C@H](Cc3ccccc3)C2)cc1
InChIKey: DBQMDBXMFKWIGE-OAQYLSRUSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human membrane-anchored carbonic anhydrase 4 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 542.64, ALogP 1.19, HBA 6, HBD 2, PSA 160.94, QED 0.48
Compound (SMILES): CCCC[C@@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCC)NC(=O)C[C@H](CO)NC(=O)C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)C[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[C@H](CCCCN)NC(=O)C[C@@H]1CCCN1C(C)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)CC
InChIKey: ALXBWACFDJWUBG-AVLQUFTNSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of dimerization of HIS/FLAG tagged Leishmania infantum trypanothione reductase incubated for 16 hrs in presence of dimerization buffer by ELISA
Measurement: IC50 = 18040 nM (pChEMBL 4.739999771118164)
Descriptors: MW 1520.97
Compound (SMILES): COC(=O)c1c(Nc2ccc(-c3ccccc3)cc2)c2nccnc2n(O)c1=O
InChIKey: MWVCLWNQJQDACA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity using biotin-labeled double-stranded HIV-1 LTR U5 donor DNA substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins by ELISA
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 388.38, ALogP 3.23, HBA 8, HBD 2, PSA 106.34, QED 0.41
Compound (SMILES): O=C1/C(=C/c2cccc(OCCCCCCCCOc3ccc(Cl)cc3)c2)N=C2SCCCN12
InChIKey: QYUAAMFRQVHJMA-QQTULTPQSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at recombinant human GPR18 expressed in CHO cells assessed as increase in beta-arrestin recruitment incubated for 60 mins measured for 1 sec by luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.08, ALogP 6.81, HBA 5, HBD 0, PSA 51.13, QED 0.24
Compound (SMILES): CN1C(=N)NC(=O)/C1=C/c1cccc(OCc2ccc(Cl)cc2)c1
InChIKey: MZRQJTCZHIMXET-YBEGLDIGSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at recombinant human GPR55 expressed in CHO cells assessed as inhibition of lysophosphatidylinositol-induced beta-arrestin recruitment preincubated for 60 mins followed by lysophosphatidylinositol addition for 90 mins measured for 1 sec by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.8, ALogP 3.26, HBA 3, HBD 2, PSA 65.42, QED 0.84
Compound (SMILES): CC(=O)n1cc(C(=O)Nc2cc(COC3CCCCO3)cc(C(=O)O)c2)c2ccccc21
InChIKey: MBYTWRXIPXJQJP-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged EP300 (A1040 to G1161 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 436.46, ALogP 4.3, HBA 6, HBD 2, PSA 106.86, QED 0.6
Compound (SMILES): CC(=O)N1CCN(c2ccc(OC(=O)c3c(C)oc4c3C(=O)c3ncccc3C4=O)cc2)CC1
InChIKey: VUIBJBYVXLHVLC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of human TDP2 expressed in TDP2 deficient chicken DT40 whole cell extracts using TY19 DNA as substrate after 15 mins by by PAGE analysis
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 459.46, ALogP 2.65, HBA 8, HBD 0, PSA 110.02, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(C(=O)c3ccc4ccccc4c3)nn2)cc1
InChIKey: KKGOTVIAKMVULU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 61.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 378.41, ALogP 2.3, HBA 6, HBD 1, PSA 107.94, QED 0.55
Compound (SMILES): C#CCNC1CCc2c(OCCCOc3ccccc3)cccc21
InChIKey: GNTUDPSVRJHIBX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured over 15 mins by Amplex red reagent-based fluorimetric method
Measurement: IC50 = 10220 nM (pChEMBL 4.989999771118164)
Descriptors: MW 321.42, ALogP 3.74, HBA 3, HBD 1, PSA 30.49, QED 0.59
Compound (SMILES): C#CCNC1CCc2c(OCc3ccc(F)c(F)c3)cccc21
InChIKey: KGJMLOLXUPFLAY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured over 15 mins by Amplex red reagent-based fluorimetric method
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 313.35, ALogP 3.75, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3Cc4ccccc4[C@@H]3C(=O)N(C)CCN(C)C)cc2c1
InChIKey: NEUFTJAEBOYDKX-GMAHTHKFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor assessed as intracellular myo-IP1 secretion after 90 mins by HTRF analysis
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 418.54, ALogP 2.93, HBA 3, HBD 2, PSA 68.44, QED 0.65
Compound (SMILES): Cc1cnc(Nc2cc(N3CCOCC3)cc(S(C)(=O)=O)c2)nc1Nc1cccc(CO)c1
InChIKey: ZYUIOHBKRDLONG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (831 to 1132 residues) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate after 10 mins by caliper assay
Measurement: IC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 469.57, ALogP 3, HBA 9, HBD 3, PSA 116.68, QED 0.48
Compound (SMILES): Oc1ccc(-c2ccc3cn[nH]c3c2)cc1F
InChIKey: XYULXSDOYNJDNE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant human His-tagged FGFR2 cytoplasmic domain (403 to 822 residues) expressed in baculovirus expression system using Tyr 04 as substrate measured after 1 hr by Z'-LYTE assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 228.23, ALogP 3.07, HBA 2, HBD 2, PSA 48.91, QED 0.67
Compound (SMILES): Cc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NCC(C)(C)O)CC3)s2)cc1
InChIKey: SUIOHPLKNWRVGJ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated with cells followed by SAG addition measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 468.63, ALogP 3.35, HBA 8, HBD 3, PSA 95.31, QED 0.47
Compound (SMILES): O=C(CCCCC1CCSS1)NCc1cn(CCCOc2ccc3cc(C(=O)O)c(=O)oc3c2)nn1
InChIKey: QUNXAFQICVRYNI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 532.64, ALogP 3.88, HBA 10, HBD 2, PSA 136.55, QED 0.19
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(C(=O)NCC(=O)Nc2ccc(OC)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c2)cc1
InChIKey: NBRWUUHRQZQSPT-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-labeled geldanamycin binding to recombinant HSP90alpha (unknown origin) after 1 hr by fluorescence polarization assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 897.41, ALogP 7.78, HBA 14, HBD 7, PSA 247, QED 0.05
Compound (SMILES): CO[C@@H]1CCCN(Cc2nc(-c3cccc(Oc4ccccc4)c3)oc2C)C1
InChIKey: XUZBEGZVXFFEAV-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5-HT2A (unknown origin) expressed in membranes after 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.47, ALogP 5.05, HBA 5, HBD 0, PSA 47.73, QED 0.6
Compound (SMILES): Cc1c2c(nn1-c1ccc(/C=N/NC(=S)NCN3CCOCC3)cc1)-c1ccccc1S(=O)(=O)N2C
InChIKey: BURGWBLXQGKASY-CVKSISIWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB pre-incubated for 10 mins before p-tyramine substrate addition and measured after 10 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 525.66, ALogP 2.07, HBA 8, HBD 2, PSA 104.09, QED 0.3
Compound (SMILES): C/C=C/C(=O)Nc1ccc(OCc2cccc(NC(=O)CSc3nc(C)cc(C)n3)c2)cc1
InChIKey: ZNDVHSAZMZFIFJ-GQCTYLIASA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant His-tagged SIRT2 (56 to 356 residues) (unknown origin) expressed in Escherichia coli Transetta(DE3) using AcIQF as substrate preincubated for 30 mins followed by substrate and NAD+ addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 89125.09 nM (pChEMBL 4.050000190734863)
Descriptors: MW 462.58, ALogP 4.92, HBA 6, HBD 2, PSA 93.21, QED 0.27
Compound (SMILES): Nc1ccc(F)cc1NC(=O)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCC2(CCNCC2)C1
InChIKey: GFTDOYIMHDSQAH-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) using fluorescently-labeled substrate measured every min for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 607.63, ALogP 5.8, HBA 7, HBD 3, PSA 119.75, QED 0.23
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c(C(=O)Nc2ccc(Cl)cc2)c1
InChIKey: UXXHWBHOJLOKLX-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b expressed in HEK293 cells coexpressing tetracyclin assessed as reduction in uptake of 33P-radiolabeled Pi incubated for 20 to 30 mins prior to substrate addition
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 484.88, ALogP 5.42, HBA 4, HBD 2, PSA 84.5, QED 0.49
Compound (SMILES): Cc1ccc2nc(N3CCCCCC3)nc(Nc3cc(C4CC4)[nH]n3)c2c1
InChIKey: CLMPQGVQPATTMF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknA (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WI83
Assay: Inhibition of Mycobacterium tuberculosis PknA (M1 to A296 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells using [T-33P]ATP as substrate after 120 mins in presence of GarA by liquid scintillation method
Measurement: Ki > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 362.48, ALogP 4.66, HBA 5, HBD 2, PSA 69.73, QED 0.71
Compound (SMILES): Cn1ncc2c(Oc3ccc4c(c3)nc(Nc3ccc(OC(F)(F)F)cc3)n4C)ncnc21
InChIKey: FLWXOHWVHFVZAK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human His-tagged VEGFR2 cytoplasmic domain (789 to 1356 residues) expressed in baculovirus expression system by Z'-Lyte assay
Measurement: IC50 = 77.9 nM (pChEMBL 7.110000133514404)
Descriptors: MW 455.4, ALogP 4.68, HBA 9, HBD 1, PSA 91.91, QED 0.41
Compound (SMILES): Cc1ccc(CNC(=O)c2cccc(C(C)Oc3ccnc(NN4CCOCC4)c3)c2)cc1
InChIKey: WSVHAALEDZEQMN-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human GST-tagged ALK expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 446.55, ALogP 4.12, HBA 6, HBD 2, PSA 75.72, QED 0.54
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3ccc(C#N)cc3Cl)cs2)cc1
InChIKey: ROHQEOBEESTMOY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at biotinylated HN-Avi-MBP-TCS-human RORgammat (258 to 518 residues) assessed as inhibition of biotinylated SRC-1 peptide NCOA1 (677 to 700 residues) recruitment incubated with coactivator peptide 15 mins before enzyme addition and further incubated for 1 hr by HTRF-FRET assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 444.97, ALogP 4.91, HBA 5, HBD 1, PSA 87.03, QED 0.58
Compound (SMILES): Cn1cc(C(=O)N2CCN(C(=O)c3ccc(Br)cn3)[C@@H](c3ccc(Cl)cc3)C2)cc(-c2cccc(C#N)c2)c1=O
InChIKey: BFEHRVHTPYQIGG-HHHXNRCGSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4G-induced full length recombinant human N-terminal His6/SUMO-tagged eIF4A1 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using single stranded poly(U) RNA as substrate after 40 mins by ADP-Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 616.9, ALogP 5.07, HBA 6, HBD 0, PSA 99.3, QED 0.32
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3-c3ccn(C)n3)n2)c(OC)cc1N1CCN(C)CC1
InChIKey: SWKSJIUJQGXJOU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild type EGFR expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 539.64, ALogP 4.25, HBA 10, HBD 3, PSA 112.47, QED 0.27
Compound (SMILES): O=c1[nH]c2cc(-c3ccc(F)cc3)sc2c(=O)n1O
InChIKey: JNNDEFIMDQMVOX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNH activity of recombinant HIV1 reverse transcriptase RNase H assessed as reduction in internal cleavage of RNA strand using RNA/DNA duplex substrate HTS-1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 278.26, ALogP 1.79, HBA 5, HBD 2, PSA 75.09, QED 0.67
Compound (SMILES): Cn1ncc(-c2ccccc2)c1N
InChIKey: FPQCXVQVDKKHAD-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 assessed as decrease in conversion of L-tryptophan to N-formylkynurenine preincubated for 5 mins followed by 0.2 mM substrate addition measured after 15 mins by RapidFire mass spectrometry based fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 173.22, ALogP 1.67, HBA 3, HBD 1, PSA 43.84, QED 0.71
Compound (SMILES): CCc1ccccc1NC(=O)Nc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(Cl)c23)cc1
InChIKey: ZEVUIDOBQPKBIO-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant full length Aurora-B (1 to 344 residues) expressed in Sf9 cells after 90 mins by kinase-glo luminescence assay
Measurement: IC50 = 66.2 nM (pChEMBL 7.179999828338623)
Descriptors: MW 512.01, ALogP 7.4, HBA 5, HBD 3, PSA 92.08, QED 0.2
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C(C)(C)C(F)(F)F)nn3C)c12
InChIKey: KVQFONJAUWGJOI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 513.52, ALogP 6.02, HBA 8, HBD 2, PSA 106.68, QED 0.3
Compound (SMILES): CCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCC(C(=O)NO)CC1
InChIKey: QQUOMDUNWILLTB-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin) preincubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 637.61, ALogP 7.57, HBA 5, HBD 2, PSA 94.47, QED 0.22
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1NCc1ccccc1
InChIKey: BCMBBMOZXLTCFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 (30 to 291 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 440.36, ALogP 3.24, HBA 4, HBD 3, PSA 101.29, QED 0.55
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)c(F)c2F)c1
InChIKey: AKJKJYJADVPJEV-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110delta/full length untagged human p85alpha 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: Ki = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 602.71, ALogP 3.59, HBA 9, HBD 1, PSA 100.13, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(/C=C/c5ccccc5)cc4c32)ccc1C
InChIKey: CEJHRMYKGWBHHX-ZHACJKMWSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of recombinant full length His-tagged human BMX expressed in baculovirus expression system using poly (4:1 Glu, Tyr) as substrate preincubated for 1 hr followed by substrate addition measured after 1 hr by ADP-glo assay
Measurement: IC50 = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 457.53, ALogP 6.14, HBA 4, HBD 1, PSA 63.99, QED 0.2
Compound (SMILES): Cc1nc(NC(=O)[C@@H](N)Cc2ccccc2)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccccc2)c1
InChIKey: ZITUSIMEUFSBGD-IBGZPJMESA-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:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 148.5 nM (pChEMBL 6.829999923706055)
Descriptors: MW 528.06, ALogP 4.48, HBA 7, HBD 3, PSA 127.07, QED 0.29
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2cccc(COc3ccc(NC(=O)c4cnn(C)c4)cc3)c2)n1
InChIKey: NPUWKDPBMLZNJM-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His6-tagged SIRT1 (241 to 512 residues) expressed in Escherichia coli Transetta(DE3) using AcIQF as substrate preincubated for 30 mins followed by substrate and NAD+ addition measured after 2 hrs by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 502.6, ALogP 4.39, HBA 8, HBD 2, PSA 111.03, QED 0.26
Compound (SMILES): COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)COC3=C(F)F)c2)cn1
InChIKey: UQVVDBVREMLAII-GOSISDBHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SKNBE2 cells transfected with APP695 protein assessed as reduction in amyloid beta (1 to 42) levels after 18 hrs by sandwich alphalisa assay
Measurement: IC50 = 35.1 nM (pChEMBL 7.460000038146973)
Descriptors: MW 407.35, ALogP 2.59, HBA 7, HBD 2, PSA 111.72, QED 0.81
Compound (SMILES): O=C(CCCCCCCN(Cc1ccc(F)cc1)c1ncc(C(=O)NCCCn2ccnc2)s1)NO
InChIKey: FVLQFSUNDROJBC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length human C-terminal His/flag-tagged HDAC1 expressed in baculovirus infected Sf9 insect cells after 30 mins by fluorescence assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 516.64, ALogP 4.15, HBA 8, HBD 3, PSA 112.38, QED 0.15
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: RLQLKZTYUYIWDB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human C-terminal His-tagged/C-terminal Flag-tagged HDAC1 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.64, ALogP 5.18, HBA 7, HBD 1, PSA 63, QED 0.43
Compound (SMILES): N=C(N)Nc1cccc(C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCCc2ccc3ccccc3c2)c1
InChIKey: HOXLTGNIFJUOIA-NRFANRHFSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of p53 from MDM2 in human U87MG cells incubated for 10 mins by sandwich ELISA method
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 504.55, ALogP 1.19, HBA 5, HBD 7, PSA 186.5, QED 0.15
Compound (SMILES): CCOC(=O)c1sc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)nc1-c1ccc(Br)cc1
InChIKey: YXEYOFVHHBSTGO-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 515.39, ALogP 5.15, HBA 7, HBD 1, PSA 86.75, QED 0.46
Compound (SMILES): CN1CCN(CCCN(C[C@H]2Cc3ccccc3CN2C)[C@H]2CCCc3cccnc32)CC1
InChIKey: RHSXOHDQPQXKJI-SXOMAYOGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in insect cell microsomes using AMMC as substrate pretreated for 30 mins followed by NADPH addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 5140 nM (pChEMBL 5.289999961853027)
Descriptors: MW 447.67, ALogP 3.46, HBA 5, HBD 0, PSA 25.85, QED 0.65
Compound (SMILES): Cc1ccc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)nc1C
InChIKey: LXHVNSRNPIAUDK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARalpha LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.44, ALogP 4.65, HBA 6, HBD 1, PSA 86.47, QED 0.5
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CN)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]2CCCN2C1=O
InChIKey: PBBNRZYWKQOVEJ-NPSJJVBESA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Inverse agonist activity at mouse MC5R expressed in HEK293 cells incubated for 2 hrs by AlphaScreen cAMP assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 915.11, ALogP -1.19, HBA 10, HBD 10, PSA 303.14, QED 0.07
Compound (SMILES): N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCC(C(=O)Nc5ccccc5N)CC4)cc3)n2)cc1
InChIKey: YUQFJWYELUHKAL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant HDAC1 expressed in baculovirus expression system using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 546.64, ALogP 4.58, HBA 8, HBD 4, PSA 149.06, QED 0.19
Compound (SMILES): CCCCNS(=O)(=O)c1ccc(Nc2ncc3c(n2)N(C2CCCC2)[C@H](CC)C(=O)N3C)cc1
InChIKey: XEXSGNRGTBSSOU-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition human recombinant full length His-tagged Plk1 expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 40.7 nM (pChEMBL 7.389999866485596)
Descriptors: MW 486.64, ALogP 3.8, HBA 7, HBD 2, PSA 107.53, QED 0.52
Compound (SMILES): Cn1c(-c2cccc(Cl)c2)nc2c(NC3CCCC3)ncnc21
InChIKey: OVFDSJYMTIFUQO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity after 20 mins by [alpha-32P]ATP assay
Measurement: Ki = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 327.82, ALogP 4.04, HBA 5, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NCc3nc(C)no3)c2)cc1
InChIKey: VJYNZHZECWCNGU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of fluorescent-labelled dofetilide from human ERG expressed in HEK293 cell membrane homogenates
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 386.43, ALogP 2.42, HBA 6, HBD 2, PSA 114.19, QED 0.67
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NO)cc2)cc1
InChIKey: WWCLIIDYSGNTQD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 incubated for 90 mins using fluorogenic substrate ZMAL (Z-Lys(Ac)-AMC) by fluorescence based assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 460.53, ALogP 2.83, HBA 5, HBD 3, PSA 101.98, QED 0.34
Compound (SMILES): COc1ccc(NC(=O)N[C@H](Cc2ccc(C#N)cc2)C(=O)NCC2(c3ccc(F)c(Cl)c3)CC2)cc1
InChIKey: XGGVKMKGFJGDRC-RUZDIDTESA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 expressed in human HL60 cells assessed as induction of calcium mobilization measured every 5 secs for 240 secs by Fluo-4-AM dye based fluorometric method
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 520.99, ALogP 4.94, HBA 4, HBD 3, PSA 103.25, QED 0.37
Compound (SMILES): O=C(Nc1cc(Br)ccc1-c1nnn[nH]1)c1ccc(C(F)(F)F)cc1
InChIKey: GXVBWQSVRLVEOE-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Desensitization of GPR35 in human HT-29 cells assessed as inhibition of zaprinast-induced dynamic mass redistribution pretreated for 1 hr followed by zaprinast stimulation
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 412.17, ALogP 3.9, HBA 4, HBD 2, PSA 83.56, QED 0.68
Compound (SMILES): COc1ccc(-c2cc3ccc(OCCCCCn4cc(CNC(=O)CCCCC5CCSS5)nn4)cc3oc2=O)cc1
InChIKey: PNZYLPXLBAEYEA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 622.81, ALogP 6.64, HBA 10, HBD 1, PSA 108.48, QED 0.08
Compound (SMILES): Cl.Cl.Cl.Cl.NCc1ccc(-c2cnccc2-c2cncnc2)o1
InChIKey: RRBBDWXYROBIIX-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 252.28, ALogP 2.26, HBA 5, HBD 1, PSA 77.83, QED 0.77
Compound (SMILES): O=C(NC1CC1)c1nn2c(c1-c1cc(F)c(Cl)cc1F)OC[C@@H](F)C2
InChIKey: QMOPFHQOZKALTC-ZETCQYMHSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of full length human PDE4A3
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 371.75, ALogP 3.1, HBA 4, HBD 1, PSA 56.15, QED 0.84
Compound (SMILES): O=c1[nH]c2c(c(=O)n1O)C1CCCCC1S2
InChIKey: AAEGSDHYBKABPZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase pre-incubated for 10 mins before DNA substrate addition and measured after 30 mins
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 240.28, ALogP 0.91, HBA 5, HBD 2, PSA 75.09, QED 0.52
Compound (SMILES): NC(=O)c1ccc(-n2cccc2Cc2ccccc2O)cc1N[C@H]1CC[C@H](O)CC1
InChIKey: DAFDTRSWRWXFIR-IRJFHVNHSA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Inhibition of FITC-geldanamycin binding to canine GRP94 incubated for 5 hrs by fluorescence polarization assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 405.5, ALogP 3.59, HBA 5, HBD 4, PSA 100.51, QED 0.5
Compound (SMILES): CC(=O)c1c(O)c2cc([N+](=O)[O-])ccc2oc1=O
InChIKey: MPUAVUMOBFBLDR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 44.2 nM (pChEMBL 7.360000133514404)
Descriptors: MW 249.18, ALogP 1.61, HBA 6, HBD 1, PSA 110.65, QED 0.37
Compound (SMILES): CCN1C(=O)[C@@H](CC2CC2)Oc2cc(-c3c(C)noc3C)ccc21
InChIKey: DMPTWBYHBZUWMB-QGZVFWFLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His6-tagged human BRD4 bromodomain-1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) by ITC
Measurement: Kd = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 326.4, ALogP 3.87, HBA 4, HBD 0, PSA 55.57, QED 0.86
Compound (SMILES): COCc1ccc(-c2cc3c(cc2F)ncc2c3n([C@H]3C[C@H](OC)C3)c(=O)n2C)cn1
InChIKey: HAYQMMTYYBRDQT-WKILWMFISA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM autophosphorylation at Ser1981 in human HT29 cells preincubated for 1 hr followed by X ray irradiation and measured after 1 hr by Hoechst 33342 dye-based immunofluorescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 422.46, ALogP 3.59, HBA 7, HBD 0, PSA 71.17, QED 0.49
Compound (SMILES): CC(C)c1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cnccn12
InChIKey: IUGBGEUCXVKGQK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 (unknown origin) incubated for 1 hr in presence of Tyrosine-2 peptide substrate by FRET based Z'-Lyte assay
Measurement: IC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 560.62, ALogP 5.27, HBA 6, HBD 1, PSA 65.77, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Cn2ccc(=O)[nH]c2=O)cc1
InChIKey: KGUDYRYHHCBFOD-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 1780 nM (pChEMBL 5.75)
Descriptors: MW 352.37, ALogP -1.46, HBA 6, HBD 3, PSA 144.12, QED 0.58
Compound (SMILES): CCOC(=O)c1cnc2ccc(OCc3ccccc3)cc2c1S(=O)(=O)CC
InChIKey: OYYCOGQBTWZSLO-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60551
Assay: Inhibition of N-terminal deletion human NMT2 expressed in Escherichia coli BL21 (DE3) using Hs pp60src (2 to 9 residues) as substrate measured every min for 30 mins by CPM-based fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 399.47, ALogP 3.78, HBA 6, HBD 0, PSA 82.56, QED 0.56
Compound (SMILES): CNC(=O)C1(NC(=O)c2ccc(-c3ccc(CSc4nc5c(c(=O)[nH]4)CCC5)c(F)c3)o2)CCCCC1
InChIKey: LQPLCSWGMYVKEF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 524.62, ALogP 4.13, HBA 6, HBD 3, PSA 117.09, QED 0.32
Compound (SMILES): CC(=O)OCOC(=O)c1ccc(/C(Cl)=C/[C@@H]2C=C(C)C[C@H]3C[C@H](CCn4cc(-c5cccnc5)nn4)C=C[C@]32C(=O)OCOC(C)=O)cc1
InChIKey: JLZYNWFAAMGGLS-QCNMDADRSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FITC-Ahx-Bim-OH binding to human Bcl2 isoform 2 after 2 hrs by fluorescent polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 689.17, ALogP 5.9, HBA 12, HBD 0, PSA 148.8, QED 0.13
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N(CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O)Cc1ccc(O)cc1
InChIKey: LFQSIIRCZLCHJR-FXRUNAACSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Displacement of [3H]-NMU-8 from human NMUR1 expressed in HEK293 cell membranes after 3 hrs by microscintillation counting
Measurement: IC50 = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1169.36
Compound (SMILES): Cc1ccc(-c2coc3cc4oc(=O)c(CC(=O)O)c(C)c4cc23)cc1
InChIKey: DKDQZTRRMYSVQA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human carbonic anhydrase 1 by stopped flow CO2 hydration method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 348.35, ALogP 4.45, HBA 4, HBD 1, PSA 80.65, QED 0.55
Compound (SMILES): O=C(O)/C=C\c1nc2sc3c(c2c(=O)[nH]1)CCC3
InChIKey: YWWAIYPSKRSMGH-PLNGDYQASA-N
Target: Exoenzyme S (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q93SQ1
Assay: Inhibition of Pseudomonas aeruginosa PAK secreted full length ExoS using human GST-fused vH-Ras as substrate preincubated for 10 mins followed by epsilonNAD+ addition measured at 30 mins in presence of 14.3.3beta and epsilonNAD+ by real-time fluorescent assay
Measurement: IC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 262.29, ALogP 1.57, HBA 4, HBD 2, PSA 83.05, QED 0.8
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccc4nc(-c5ccccn5)[nH]c4c3)nc12
InChIKey: CQPLWGHMXBOGJC-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of Ca2+/calmodulin-induced full-length recombinant human N-terminal GST-tagged PDE1C expressed in baculovirus infected Sf9 insect cells using cAMP as substrate pretreated for 10 mins followed by substrate addition and measured after 30 mins by kinase-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.38, ALogP 3.35, HBA 6, HBD 1, PSA 84.65, QED 0.53
Compound (SMILES): O=C1/C(=C/c2cccc(OCc3ccc(Br)cc3)c2)N=C2SCCCN12
InChIKey: WGRUZPUCMYXYQH-PDGQHHTCSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at recombinant human GPR18 expressed in CHO cells assessed as inhibition of delta9-THC-induced beta-arrestin recruitment preincubated for 60 mins followed by delta9-THC addition for 90 mins measured for 1 sec by luminescence assay
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 429.34, ALogP 4.7, HBA 4, HBD 0, PSA 41.9, QED 0.66
Compound (SMILES): CN1CCN(c2cccc3c2C[C@H](CN(C)[C@H]2CCCc4cccnc42)NC3)CC1
InChIKey: VQKPLQVBEMYPHE-QPPBQGQZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 405.59, ALogP 2.86, HBA 5, HBD 1, PSA 34.64, QED 0.85
Compound (SMILES): N/C(=N\S(=O)(=O)c1ccccc1SCc1ccccc1)NNc1nc(Cl)nc(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: FCWLVTVJPMJSLM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 78.8 nM (pChEMBL 7.099999904632568)
Descriptors: MW 634.17, ALogP 2.7, HBA 10, HBD 5, PSA 207.44, QED 0.07
Compound (SMILES): Cc1[nH]c2c(N3CCC(N)(C(N)=O)CC3)c(C#N)c(C(F)(F)F)nc2c1Cl
InChIKey: SJDLSGMOAPOMGA-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2C (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N130
Assay: Inhibition of human NaPi2c expressed in HEK293 cells coexpressing tetracyclin assessed as reduction in uptake of 33P-radiolabeled Pi incubated for 20 to 30 mins prior to substrate addition
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 400.79, ALogP 2.2, HBA 5, HBD 3, PSA 124.82, QED 0.71
Compound (SMILES): NCc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccc(NS(=O)(=O)c5ccc(Cl)s5)cc4)nc3c2)cc1
InChIKey: DJQGHSUYOXRRKE-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 30 mins by spectrophotometric method
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 575.09, ALogP 5.27, HBA 8, HBD 3, PSA 144.39, QED 0.23
Compound (SMILES): FC1(F)CCC(CN(C[C@H]2Cc3c(cccc3N3CCNCC3)CN2)[C@H]2CCCc3cccnc32)CC1
InChIKey: BOKACOBDBAIIFX-NAKRPHOHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 5620 nM (pChEMBL 5.25)
Descriptors: MW 509.69, ALogP 4.71, HBA 5, HBD 2, PSA 43.43, QED 0.59
Compound (SMILES): COc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)nc2)c(F)cn1.[Na+]
InChIKey: NVHIVSPHWIVTQD-BMUDFBNSSA-M
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 60 mins in presence of 100% human serum by HTRF assay
Measurement: EC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 462.52, ALogP 5.57, HBA 5, HBD 1, PSA 81.54, QED 0.49