lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Cl)cc2sc(C3=CCCCC3)nc12
InChIKey: NQGHRZJYPALMIE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as inhibition of prostaglandin-E2-induced increase in intracellular calcium level preincubated for 60 secs followed by prostaglandin-E2 addition measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 387.89, ALogP 5.16, HBA 5, HBD 1, PSA 68.01, QED 0.67
Compound (SMILES): O=c1cc(OCC2COc3ncccc3O2)cc2n1CCc1cc(C#CCCO)ccc1-2
InChIKey: QYTQRLALJIITKR-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at GPR84 (unknown origin) expressed in cell membranes after 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 430.46, ALogP 2.42, HBA 7, HBD 1, PSA 82.81, QED 0.64
Compound (SMILES): CC(=O)N1CCc2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)cn3c2C1
InChIKey: GBILOGDNRSDPMH-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full-length human p110alpha (1 to 1068 end residues)/N-terminal GST-tagged p85alpha (1 to 724 end residues) expressed in baculovirus expression system
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 394.44, ALogP 0.51, HBA 9, HBD 1, PSA 114.77, QED 0.67
Compound (SMILES): Fc1ccc(-c2nnc(Cc3nc4ccccc4[nH]3)o2)cc1
InChIKey: BDHWHEWTJQPQMX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF induced EGFR phosphorylation in human KB cells preincubated for 90 mins followed by EGF addition for 5 mins by sandwich ELISA method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.29, ALogP 3.34, HBA 4, HBD 1, PSA 67.6, QED 0.63
Compound (SMILES): C[C@@H]1CN(c2nc(N3CCOCC3)c3sc(-c4ccncc4)cc3n2)C[C@H](C)O1
InChIKey: FMVCVOQPDBXRFG-GASCZTMLSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human N-terminal His-tagged PI3K p110alpha/p85alpha expressed in baculovirus using PIP2 as substrate after 1 hr by kinase-glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.53, ALogP 3.2, HBA 8, HBD 0, PSA 63.61, QED 0.66
Compound (SMILES): C=CC(=O)Nc1cc(Nc2n[nH]c3ccccc23)ccc1N(C)CCN(C)C
InChIKey: MLUSPHXLWLGAGE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR in human A431 cells assessed as reduction in cell viability after 96 hrs by CellTiterGlo assay
Measurement: EC50 = 5971 nM (pChEMBL 5.21999979019165)
Descriptors: MW 378.48, ALogP 3.43, HBA 5, HBD 3, PSA 76.29, QED 0.52
Compound (SMILES): CC[C@@H]1CN(C)[C@H]2Cc3c([nH]c4ccccc34)/C(=N/Nc3cnccn3)C[C@H]1[C@@H]2C(=O)OC
InChIKey: JXBNWGDXRZHTSN-LZTSNKIRSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human ABCB1 expressed in mouse L5178Y cells assessed as reduction in cell growth after 24 hrs by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.56, ALogP 3.47, HBA 7, HBD 2, PSA 95.5, QED 0.47
Compound (SMILES): CCC(C)(C)C(=O)NCc1ccccc1F
InChIKey: QRJRCHHZMYZEDC-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human HT-29 cells assessed as reduction in TNFalpha/z-VAD-FMK-induced necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: EC50 = 898 nM (pChEMBL 6.050000190734863)
Descriptors: MW 223.29, ALogP 2.88, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): CCOC(=O)[C@@H]1C[C@H]1Cc1ccc(OC)c(OC)c1
InChIKey: TZWXCMHKEUEWIC-VXGBXAGGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using para-nitrophenylacetate as substrate measured over 3 mins by UV-vis spectrophotometric method
Measurement: Ki = 6.28 nM (pChEMBL 8.199999809265137)
Descriptors: MW 264.32, ALogP 2.45, HBA 4, HBD 0, PSA 44.76, QED 0.74
Compound (SMILES): CCN(CC)CCCCOc1ccc2c(c1)NC(=O)CC2
InChIKey: BXMCAFKPJYADCI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 290.41, ALogP 3.07, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): COc1ccc(/C=C/CN(C)Cc2coc3ccccc23)c(F)c1.Cl
InChIKey: BINMZJVNSUKQOF-IPZCTEOASA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 325.38, ALogP 4.73, HBA 3, HBD 0, PSA 25.61, QED 0.66
Compound (SMILES): COc1ccc2c(NCCc3c[nH]c4ccccc34)nc(Nc3ccc4[nH]ncc4c3)nc2c1
InChIKey: AYZACBRCHSHDAT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of recombinant human N-terminal GST-fused PAK4 (1 to 591 residues) expressed in baculovirus expression system using S2 as substrate measured after 40 mins by HTRF assay
Measurement: IC50 = 3956 nM (pChEMBL 5.400000095367432)
Descriptors: MW 449.52, ALogP 5.39, HBA 6, HBD 4, PSA 103.54, QED 0.26
Compound (SMILES): CC1Cc2ccccc2N1c1ccc([C@@]23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)c(F)c2)cc1
InChIKey: JFYNDCAJJVCEDE-JVRMGLIOSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human M5 receptor expressed in CHO cells assessed as inhibition of acetyl choline-induced calcium mobilization preincubated for 150 secs followed by acetyl choline addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 521.57, ALogP 5.86, HBA 3, HBD 0, PSA 43.86, QED 0.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(N)=O
InChIKey: HWBOPMFEUGBHJS-OLDICVOASA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 receptor expressed in HEK293 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 0.0153 nM (pChEMBL 10.819999694824219)
Descriptors: MW 3711.05
Compound (SMILES): CN(C)c1ccccc1S(=O)(=O)N1CCN(c2ccc(C(=O)NCc3ccccc3)nn2)CC1
InChIKey: NVMDCCYNYDGTRV-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human full length N-terminal His-tagged dCTPase expressed in Escherichia coli BL21(DE3) using dCTP as substrate by HTS-based malachite green assay
Measurement: IC50 = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 480.59, ALogP 1.98, HBA 7, HBD 1, PSA 98.74, QED 0.55
Compound (SMILES): c1ccc(-c2ccc(Cn3cnc4c(N5CCOCC5)ncnc43)cc2)cc1
InChIKey: QXGSMFRNJHDTFJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human N-terminal GST-tagged PDE10A1 (2 to 789 residues) expressed in baculovirus infected Sf9 cells using fluorescein-labeled cAMP as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 371.44, ALogP 3.38, HBA 6, HBD 0, PSA 56.07, QED 0.55
Compound (SMILES): CCCCN1CCCN(Cc2ccccc2)[C@@H](Cc2ccccc2)C1
InChIKey: ZTOFFSNTXCFYOR-QHCPKHFHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 336.52, ALogP 4.61, HBA 2, HBD 0, PSA 6.48, QED 0.73
Compound (SMILES): O=C(O)c1ccnc2cc(C(OCCN3CCCCC3)c3ccccc3Cl)[nH]c12
InChIKey: AWPYWZMMJZGPOX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Binding affinity to ARID/PHD1/Zn binding domain truncated human N-terminal His-SUMO-tagged KDM5A (1 to 588 residues) expressed in Escherichia coli by ITC
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 413.91, ALogP 4.51, HBA 4, HBD 2, PSA 78.45, QED 0.6
Compound (SMILES): Cc1cc(C)c(CN2CCc3c(Cl)cc(C(CO)C4CCOC4)c(Cl)c3C2=O)c(=O)[nH]1
InChIKey: KAHGRMMSKGUZKR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using oligonucleosomes as substrate after 60 mins in presence of [3H]SAM by scintillation counting analysis
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 465.38, ALogP 3.61, HBA 4, HBD 2, PSA 82.63, QED 0.71
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)nc(C#Cc4ccc(Cl)s4)nc32)[C@H](O)[C@@H]1O
InChIKey: MTSSGMWKEDEGAV-MOROJQBDSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3AR expressed in HEK293T cells pre-incubated for 10 mins before radioligand addition and measured 90 mins after radioligand addition by micro beta scintillation counting analysis relative to control
Measurement: Ki = 1.55 nM (pChEMBL 8.8100004196167)
Descriptors: MW 448.89, ALogP 0.35, HBA 10, HBD 4, PSA 134.42, QED 0.42
Compound (SMILES): COc1ccc(-c2ccc(Cn3cc(C(=O)N[C@@H](Cc4ccccc4)C(=O)O)c4ccccc43)cc2)cc1
InChIKey: ZGZFESFOKMHBKD-LJAQVGFWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of N-terminal FAM-labeled Bid-BH3 peptide binding to Bcl2 (unknown origin) preincubated for 30 mins followed by N-terminal FAM-labeled Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 504.59, ALogP 5.79, HBA 4, HBD 2, PSA 80.56, QED 0.27
Compound (SMILES): Cn1c(C(=O)Nc2ccncc2)cc2sccc21
InChIKey: CHUAHUCOMQBHPL-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 257.32, ALogP 2.89, HBA 4, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): O=S(=O)(Cc1cccc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1)c1ccccc1
InChIKey: CJGFBPTTYOTAQL-XMMPIXPASA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GFP-tagged SK1 (unknown origin) expressed in HEK293 cells using Sph as substrate measured after 30 mins in presence of [gamma32P]ATP by Cerenkov counting analysis
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 451.59, ALogP 4.2, HBA 5, HBD 1, PSA 66.84, QED 0.53
Compound (SMILES): CCN(CC)CCCC(C)Nc1nc(/C=C/c2c(Cl)cc(Cl)cc2Cl)nc2ccc(N)cc12
InChIKey: SPVVMGWKAXMWAM-PKNBQFBNSA-N
Target: Tyrosine-protein kinase Fer (SINGLE PROTEIN), Homo sapiens
UniProt: P16591
Assay: Inhibition of FER (unknown origin)
Measurement: IC50 = 42700 nM (pChEMBL 4.369999885559082)
Descriptors: MW 506.91, ALogP 7.27, HBA 5, HBD 2, PSA 67.07, QED 0.28
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)/C(=C/c4ccccc4)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: NBLXUGSNAYWTNA-IWPLGJONSA-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 cell membranes by microbeta scintillation counting analysis
Measurement: Ki = 499 nM (pChEMBL 6.300000190734863)
Descriptors: MW 443.54, ALogP 3.52, HBA 5, HBD 1, PSA 59, QED 0.73
Compound (SMILES): COc1ccc(/C=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)O)c2cc(-c3ccc(O)c(O)c3)oc12
InChIKey: WKQDSTMPZZPFIF-JTPHSUOKSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of Xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 3 mins followed by substrate addition measured every 15 secs for 7 mins by spectrophotometry
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 473.48, ALogP 4.34, HBA 6, HBD 4, PSA 129.23, QED 0.22
Compound (SMILES): Cc1cc(NCCc2c[nH]c3ccccc23)n2nc(SCc3ccccc3)nc2n1
InChIKey: OQBWFDWKZHCPGC-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 (157 to 852 residues) expressed in Escherichia coli BL21(DE3) using H3K4me2 as substrate preincubated for 1 hr followed by substrate addition by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.54, ALogP 4.86, HBA 6, HBD 2, PSA 70.9, QED 0.37
Compound (SMILES): COc1ccc(NC(=O)c2cc(O)cc(O)c2)cc1
InChIKey: VXUIVOFEVWOPJE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1 expressed in HEK293 cells assessed as decrease in AITC-induced calcium influx preincubated for 6 mins followed by AITC addition measured for 1 min by Fluo-4 dye-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.26, ALogP 2.36, HBA 4, HBD 3, PSA 78.79, QED 0.79
Compound (SMILES): COc1ncc(-c2ccc3ncc(NCc4ccccc4)c(OC)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: OQZZSWSWHCTRNO-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha/p85alpha (unknown origin) using PIP2 as substrate after 1 hr by luminescent kinase-Glo assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 562.6, ALogP 6.01, HBA 7, HBD 2, PSA 102.44, QED 0.23
Compound (SMILES): CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(OCCCC(=O)NC(C)(C)C(=O)N4CCN(C)CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: XYMKHYJDUDXRID-ZOROSQJXSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human HA-tagged SGLT1 expressed in HEK293 cells assessed as decrease in [14C]-AMG uptake measured after 1 to 2 hrs by scintillation counting method
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 629.82, ALogP 2.26, HBA 9, HBD 4, PSA 131.8, QED 0.28
Compound (SMILES): O=C(O)CC(=O)N1CCC(NC(=O)c2cc3ccccc3[nH]2)CC1
InChIKey: GJGBAUUSRRVJKH-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli ATCC 25922 DNA gyrase B using relaxed pNO1 DNA as substrate incubated for 30 mins and measured by sybrGOLD staining based fluorescence assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 329.36, ALogP 1.36, HBA 3, HBD 3, PSA 102.5, QED 0.74
Compound (SMILES): CC[C@@H]1C[C@](O)(C(F)(F)F)[C@@H](Nc2cc(F)cc3nc(C)ncc23)c2ccc(F)c(O)c21
InChIKey: HXWXJCYFLVBYHO-FAORDRHVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to recombinant human glucocorticoid receptor expressed in baculovirus infected sf9 cells
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 453.41, ALogP 5.27, HBA 5, HBD 3, PSA 78.27, QED 0.47
Compound (SMILES): CN1CCN(Cc2cn(S(=O)(=O)c3ccc(F)cc3F)c3ccccc23)CC1
InChIKey: UNSBRKQBJSWJJM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 405.47, ALogP 2.9, HBA 5, HBD 0, PSA 45.55, QED 0.67
Compound (SMILES): Cn1c(C(=O)Nc2ccccc2COc2ccc(OCC3CNC3)cc2)cc2sccc21
InChIKey: ISNHLBSSCQSOIX-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as substrate incubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 618 nM (pChEMBL 6.210000038146973)
Descriptors: MW 447.56, ALogP 4.67, HBA 6, HBD 2, PSA 64.52, QED 0.41
Compound (SMILES): Cc1ccccc1NC(=O)c1c(NC(=O)C(F)(F)C(F)(F)F)sc2c1CCCCC2
InChIKey: KCEUFRJCFJHLPQ-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A expressed in FRT cells co-expressing iodide sensitive fluorescent protein YFP-H148Q/I152L/F46L assessed as reduction in ATP-induced Ca2+ activation-mediated chloride current by measuring decrease in iodide influx preincubated for 10 mins followed by ATP/iodide addition by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 446.44, ALogP 5.71, HBA 3, HBD 2, PSA 58.2, QED 0.47
Compound (SMILES): CCOC(=O)C1=NNc2c(C(=O)OCC)ncn2C1(O)C(F)(F)F
InChIKey: HSDZXUCXQQORQZ-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 34400 nM (pChEMBL 4.460000038146973)
Descriptors: MW 350.25, ALogP 0.61, HBA 9, HBD 2, PSA 115.04, QED 0.76
Compound (SMILES): CN(C)[C@H]1CC[C@H](Nc2ncnc3cc(F)c(F)cc23)CC1
InChIKey: MOLGGOJZVAIFAL-XYPYZODXSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant human full length GST tagged IRAK4 expressed in baculovirus infected Sf9 cells using RP7030 peptide as substrate after 30 mins in presence of ATP by fluorescence polarization assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 306.36, ALogP 3.19, HBA 4, HBD 1, PSA 41.05, QED 0.95
Compound (SMILES): CO[C@@H]1C2C(=O)c3c(O)c4c(c(CC=C(C)C)c3O[C@@]23[C@H]2C[C@@H]1C(=O)[C@]3(C/C=C(/C)C(=O)O)OC2(C)C)OC(C)(C)C=C4
InChIKey: YWPUDSYPVZVGNW-FVFQGOTJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate incubated for 10 mins measured for 30 mins by spectrometric analysis
Measurement: IC50 = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 592.69, ALogP 5.22, HBA 8, HBD 2, PSA 128.59, QED 0.34
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccccc2)ccc1OCCCCCN1CCCCC1
InChIKey: YKHAIGLEUINAGM-JQIJEIRASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine iodide as substrate after 25 mins by Ellmann method
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 422.57, ALogP 5.38, HBA 4, HBD 1, PSA 50.8, QED 0.39
Compound (SMILES): CN(C)CCN1C2CCC1CC(NC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: TUKRLSWWPGKJAA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat brain SERT after 60 mins by liquid scintillation counting method
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 399.53, ALogP 4.2, HBA 3, HBD 1, PSA 18.51, QED 0.75
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCC(Cc3ccccc3)CC2)ccc1OCCCCN1CCN(c2ccccn2)CC1
InChIKey: TUJGALDAMUJXGJ-FYWRMAATSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 568.76, ALogP 5.57, HBA 6, HBD 0, PSA 58.14, QED 0.21
Compound (SMILES): Nc1ccc(-n2nc3c(=O)[nH]c(-c4ccccc4)cn3c2=O)cc1
InChIKey: QSOUUAMNAQVKHV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine receptor A2A expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 319.32, ALogP 1.42, HBA 6, HBD 2, PSA 98.18, QED 0.55
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2cn(nn2)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)O
InChIKey: QTVHJSADIBWBHL-HQLJFIJGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at EYFP-fused human MC4R expressed in HEK293 cells after 16 to 20 hrs by CRE-driven reporter assay
Measurement: EC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 1083.29
Compound (SMILES): O=C(CSC(=S)NN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)NCc1ccc2c(c1)OCO2
InChIKey: ZDWACNOUAONLJG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocyte carbonic anhydrase-1
Measurement: IC50 = 0.903 nM (pChEMBL 9.039999961853027)
Descriptors: MW 489.58, ALogP 2.28, HBA 9, HBD 2, PSA 109.21, QED 0.34
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(NC(=O)CCCCC(=O)NO)cc3)nc2n1C1CCCC1
InChIKey: DBSOZGMFMXFGTO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 507.6, ALogP 4, HBA 8, HBD 4, PSA 141.48, QED 0.18
Compound (SMILES): CCN(CC)CCC(C)Nc1nc(/C=C/c2c(Cl)cc(Cl)cc2Cl)nc2ccc(N)cc12
InChIKey: XTOLGKYAGHUFBS-VQHVLOKHSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK (unknown origin)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 492.88, ALogP 6.87, HBA 5, HBD 2, PSA 67.07, QED 0.32
Compound (SMILES): O=C(O)c1cccc(/C=C/c2ccc(B(O)O)cc2Cl)c1
InChIKey: ZEPBMSWEDHLTGZ-SNAWJCMRSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Competitive binding affinity to human wild type TTR expressed in Escherichia coli BL-21 assessed as equilibrium dissociation constant of second site in presence of ANS by spectrofluorometer
Measurement: Kd = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 302.52
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C#N)cc3)CC2)nc2ccsc12
InChIKey: YMVYYIAONWMWNZ-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase L100I mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 7.36 nM (pChEMBL 8.130000114440918)
Descriptors: MW 520.66, ALogP 6.59, HBA 8, HBD 1, PSA 97.86, QED 0.27
Compound (SMILES): Cc1ccc2nc(-c3cccs3)c(Cc3ccccc3)n2c1
InChIKey: DQIYGNLARNIQAV-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 304.42, ALogP 4.96, HBA 3, HBD 0, PSA 17.3, QED 0.52
Compound (SMILES): COc1cccc2c1O[C@@H]1CC(=O)N[C@]13[C@H]2O[C@@]1(C(=O)N(Cc2ccccc2)c2ccccc21)[C@H]3c1ccc(C)cc1
InChIKey: IKIIZHOJZSAECR-IYCGSLBKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B catalytic domain expressed in Escherichia coli BL21-CodonPlus (DE3) using pNPP as substrate measured for 2 mins
Measurement: IC50 = 7070 nM (pChEMBL 5.150000095367432)
Descriptors: MW 558.63, ALogP 5.32, HBA 5, HBD 1, PSA 77.1, QED 0.37
Compound (SMILES): Cc1ccc2occ(/C=N/c3cc(F)ccc3O)c(=O)c2c1
InChIKey: ADOILJDDWHXCPR-UFWORHAWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using p-tyramine as substrate pretreated for 15 mins followed by substrate addition after 20 mins by Amplex red reagent based fluorimetric method
Measurement: IC50 = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 297.29, ALogP 3.7, HBA 4, HBD 1, PSA 62.8, QED 0.73
Compound (SMILES): Cc1nc(N=C(N)N)nc2ccc(F)cc12
InChIKey: ZRANMLRZCWTDDP-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO (unknown origin) assessed as reduction in taurine chloramine production preincubated with enzyme and taurine followed by H2O2 addition measured after 5 mins
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 219.22, ALogP 0.98, HBA 3, HBD 2, PSA 90.18, QED 0.55
Compound (SMILES): CC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: CIFUBNJEFZRCAW-KMSCUOMXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 844.76, ALogP 2.41, HBA 6, HBD 7, PSA 212.6, QED 0.04
Compound (SMILES): Cc1ccc(N(C)C2=CC(=O)C(=O)c3ccccc32)cc1
InChIKey: UMKUHPXMNZCQHI-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CES1 expressed in baculovirus infected sf9 cells using o-nitrophenyl acetate as substrate monitored at 15 secs interval for 5 mins
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 277.32, ALogP 3.24, HBA 3, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1OCc1cccc(Oc2ccc(Br)cc2)c1)C(=O)O
InChIKey: LJDIOKOXWVZWFB-VWLOTQADSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/chimeric Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr
Measurement: EC50 = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 652.43, ALogP 5.23, HBA 9, HBD 3, PSA 163.84, QED 0.1
Compound (SMILES): CCCCCCCCNc1cc(C)nc(NCCN(C)C)n1
InChIKey: KXSDQUGMAMOWPL-UHFFFAOYSA-N
Target: Dynamin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50570
Assay: Inhibition of dynamin 2 in human U2OS cells assessed as reduction in clathrin-mediated endocytosis by measuring transferrin-A594 uptake preincubated for 30 mins followed by Tfn-A594 addition for 8 mins by DAPI staining based HTS assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 307.49, ALogP 3.53, HBA 5, HBD 2, PSA 53.08, QED 0.58
Compound (SMILES): COc1cc(OC(=O)NCCCCN2CCN(c3ccccc3OC)CC2)ccc1-c1ccccc1
InChIKey: NTSOURPESZESOK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at recombinant human dopamine D3 receptor expressed in CHO-K1 cells assessed as increase in cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 489.62, ALogP 5.06, HBA 6, HBD 1, PSA 63.27, QED 0.4
Compound (SMILES): NC(=O)OCc1cnccc1-c1n[nH]c(CNc2cccc(C(=O)NCc3ccccc3)c2)n1
InChIKey: NWNHIBJKHOMOCC-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 457.49, ALogP 3, HBA 7, HBD 4, PSA 147.91, QED 0.3
Compound (SMILES): Cc1nnc2sc(C(=O)NC3CN(c4nc5ccccc5s4)C3)c(N)c2c1C
InChIKey: BDLKJPSKYAMDGJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 410.53, ALogP 3.12, HBA 8, HBD 2, PSA 97.03, QED 0.54
Compound (SMILES): CCCCCCCCS(=O)(=O)Oc1ccc2c(C)c(C#N)c(=O)oc2c1
InChIKey: RBUNZKLINLPRDR-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of human TNAP using CDP-star as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins by spectrophotometric method
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 377.46, ALogP 4.04, HBA 6, HBD 0, PSA 97.37, QED 0.37
Compound (SMILES): Nc1nc2c(ncn2C(COCCP(=O)([O-])[O-])COCCP(=O)([O-])[O-])c(=O)[nH]1.[Na+].[Na+].[Na+].[Na+]
InChIKey: GZDJWLRJXMXTOH-UHFFFAOYSA-J
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of N-terminal hexa-histidine-tagged human HGPRT using PRib-PP as substrate in presence of guanine by Hanes plot analysis
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 441.27, ALogP -1.37, HBA 9, HBD 6, PSA 223.11, QED 0.18
Compound (SMILES): CN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(F)cc5F)c4)s3)ccc2C1=O
InChIKey: WACMJJOTLMIGKP-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin) assessed as decrease in lysis of 51Cr-labelled human Jurkat cells by measuring 51Cr release preincubated for 30 mins followed by cell line addition measured after 4 hrs in presence of 0.1% BSA by gamma counting method
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 497.55, ALogP 5.14, HBA 5, HBD 1, PSA 79.37, QED 0.41
Compound (SMILES): Cc1oc2cc3oc(=O)c4c(c3cc2c1C)CCCC4
InChIKey: XHLNYQWMGGXIOS-UHFFFAOYSA-N
Target: Retinal dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94788
Assay: Inhibition of full length recombinant human ALDH1A2 expressed in Escherichia coli BL21(DE3) assessed as reduction in dehydrogenase activity by measuring NAD(P)H level preincubated for 2 mins followed by addition of propionaldehyde as substrate in presence of NAD+ by spectrophotometric method
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 268.31, ALogP 4.03, HBA 3, HBD 0, PSA 43.35, QED 0.58
Compound (SMILES): CC(C)CC(=O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: YDWYMAHAWHBPPT-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P93836
Assay: Inhibition of Arabidopsis thaliana HPPD expressed in Escherichia coli JM105 using 4-HPP as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by HPLC analysis
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 266.34, ALogP 1.99, HBA 4, HBD 0, PSA 68.28, QED 0.73
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC4CC(=O)N(c5cccc(F)c5)C4)cc3)nc2n(CCC)c1=O
InChIKey: ZRRQIBGDHZSYTH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine receptor A2b expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 519.58, ALogP 3.94, HBA 7, HBD 1, PSA 102.22, QED 0.36
Compound (SMILES): CCCc1nc2ccc(-c3cccc(Cl)c3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: TWIVKWZEQFFZJU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of Gal4 fused human PPARgamma LBD expressed in African green monkey COS7 cells after 42 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 481, ALogP 7.72, HBA 3, HBD 1, PSA 55.12, QED 0.26
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccccc3C(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(N)=O)Cc3ccccc3)Cc3ccccc3)Cc3ccccc3)Cc3ccccc3)Cc3ccccc3)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: XOMTXQAVJZXHLI-DMPSJYFKSA-O
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Antagonist activity at FPR2 in human peripheral blood polymorphonuclear neutrophils assessed as inhibition of WKYMVM-peptide induced ROS production preincubated for 5 mins followed WKYMVM-peptide stimulation by isoluminol/HRP-based chemiluminescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 1889.48
Compound (SMILES): CCN(CCOc1ccc(/C=C2\SC(=O)NC2=O)cc1)c1nc2ccccc2s1
InChIKey: LODHKEHMEJTUCI-AQTBWJFISA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation activity at Gal4 fused full length human PPARgamma LBD expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 425.54, ALogP 4.53, HBA 7, HBD 1, PSA 71.53, QED 0.56
Compound (SMILES): COc1ccc(OC)c(N2CC(c3ccc(F)cc3)OC2=O)c1
InChIKey: HMXHMRJOGMIMQI-UHFFFAOYSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O60427
Assay: Inhibition of D5D in human HepG2 cells assessed as [14C]AA formation from [14C]DGLA preincubated for 30 mins followed by [14C]eicosatrienoic acid addition measured after 3 hrs by TLC analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 317.32, ALogP 3.54, HBA 4, HBD 0, PSA 48, QED 0.87
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)nc2sccc12
InChIKey: CZWPFWOPGZGECY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase L100I mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 7.85 nM (pChEMBL 8.109999656677246)
Descriptors: MW 547.71, ALogP 5.45, HBA 9, HBD 1, PSA 108.21, QED 0.33
Compound (SMILES): COc1cc2nc(N3CCOCC3)nc(NC3CCN(C)CC3)c2cc1F
InChIKey: DQZNQZNMQLVCHG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of recombinant G9a catalytic SET domain (913 to 1193 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) codon plus RIL assessed as inhibition of methylation activity using biotin-labeled H3 (1 to 25 residues) as substrate and [3H]-SAM after 2 hrs by scintillation proximity assay
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 375.45, ALogP 2.12, HBA 7, HBD 1, PSA 62.75, QED 0.88
Compound (SMILES): COc1cccc2c(Cc3c[nH]c4c(OC)cccc34)c[nH]c12
InChIKey: JMHVDHYKJJWDDG-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at Gi coupled human GPR84 expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 15 mins in presence of [3H]-cAMP by radiometric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.37, ALogP 4.26, HBA 2, HBD 2, PSA 50.04, QED 0.59
Compound (SMILES): CC(=O)c1ccc(OCCCCCN2CCN(Cc3ccccc3)CC2)cc1O
InChIKey: KANJVYYGBUDVHT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 396.53, ALogP 3.96, HBA 5, HBD 1, PSA 53.01, QED 0.49
Compound (SMILES): C[n+]1c2ccccc2c(-c2ccccc2)c2ccccc21.F[B-](F)(F)F
InChIKey: QJIQQDHJZNJCAK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 61300 nM (pChEMBL 4.210000038146973)
Descriptors: MW 270.36, ALogP 4.48, HBA 0, HBD 0, PSA 3.88, QED 0.35
Compound (SMILES): O=C1C[C@@H](c2c[nH]c3ccc(F)cc23)C(=O)N1
InChIKey: MXKLDYKORJEOPR-QMMMGPOBSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Assay for IDO1 Enzymatic Activity Determination: To measure enzymatic activity of human IDO1, the reaction mixture contained (final concentrations) potassium phosphate buffer (50 mM, pH 6.5), ascorbic acid (10 mM), methylene blue (5 μM) and human recombinant IDO1 enzyme (prepared as described in Rohrig et al. J Med Chem, 2012, 55, 5270-5290; final concentration 5 μg/mL) without or with the IDO1 inhibitory compounds provided herein at the indicated concentrations (total volume 112.5 μL). The reaction was initiated by the addition of 37.5 μL of L-Trp (final concentration 100 μM) at room temperature. The reaction was conducted at room temperature during 15 minutes and stopped by the addition of 30 μL of 30% (w/v) trichloroacetic acid.To convert N-formylkynurenine into kynurenine, the reaction mixture was incubated at 65° C. for 30 min. Then 120 μL of 2.5% (w/v) 4-(dimethylamino)-benzaldehyde in acetic acid were added and the mixture incubated for 5 min at room temperature. Kynurenine concentrations were determined by measuring the absorbance at 480 nm. A standard curve was made with pure kynurenine. The IDO1 activity was measured as described above using ten serial concentrations of the IDO1 inhibitory compounds provided herein. Data were fitted using the Prism software (GraphPad Software, Inc.).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 232.21, ALogP 1.44, HBA 2, HBD 2, PSA 61.96, QED 0.73
Compound (SMILES): COc1cccc(Nc2nc(-c3ccncc3)nc3ccccc23)c1
InChIKey: KAENFKKOUQCPPE-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured immediately at 60 sec time interval for 120 mins by fluorescence assay
Measurement: IC50 = 558 nM (pChEMBL 6.25)
Descriptors: MW 328.38, ALogP 4.44, HBA 5, HBD 1, PSA 59.93, QED 0.6
Compound (SMILES): COc1cc2ncnc(-n3nc(Nc4ccc(C5CCN(C)CC5)cc4)nc3N)c2cc1OC
InChIKey: WUUMPUXBJDJUOV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl in human HeLa cells assessed as reduction in AKT phosphorylation at Ser 473 residues pre-incubated for 1 hr before preclustered anti-Axl antibody stimulation by Western blot analysis
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 460.54, ALogP 3.36, HBA 10, HBD 2, PSA 116.24, QED 0.45
Compound (SMILES): CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(=N)N
InChIKey: MIABPWGZSAFDDC-RTMXLORFSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from ACKR3 (unknown origin) expressed in CHO cells after 1 hr by scintillation counting method
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 755.88, ALogP 0.15, HBA 8, HBD 8, PSA 253.14, QED 0.08
Compound (SMILES): COc1cccc(NC(=O)c2c(O)n(-c3ccccc3)c(=S)n(-c3ccccc3)c2=O)c1
InChIKey: ILUSUPVARROJDY-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha expressed in baculovirus-infected insect cells assessed as reduction in pBR322 supercoiled DNA relaxation after 60 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 445.5, ALogP 4.32, HBA 7, HBD 2, PSA 85.49, QED 0.45
Compound (SMILES): COc1cc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)ccc1F.[Na+]
InChIKey: QZTACYQYIFJANH-UHFFFAOYSA-M
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Antagonist activity at human P2Y4 receptor transfected in human 1321N1 cells assessed as inhibition of UTP-activated intracellular calcium mobilization preincubated for 30 mins followed by UTP addition by fluo-4-dye based fluorescence assay
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 442.42, ALogP 3.18, HBA 7, HBD 3, PSA 135.79, QED 0.32
Compound (SMILES): CNC(=O)[C@H]1[Se][C@@H](n2cnc3c(NC4CC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WOXOFZPIPNQHKA-AEISUSGSSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting analysis
Measurement: Ki = 2.49 nM (pChEMBL 8.600000381469727)
Descriptors: MW 397.3
Compound (SMILES): Cc1ccc(NC(=O)c2c(NC(=O)C(F)(F)F)sc3c2CCCC3)cc1
InChIKey: HMPIYZSQVFPJJY-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A expressed in FRT cells co-expressing iodide sensitive fluorescent protein YFP-H148Q/I152L/F46L assessed as reduction in ATP-induced Ca2+ activation-mediated chloride current by measuring decrease in iodide influx preincubated for 10 mins followed by ATP/iodide addition by fluorescence assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 382.41, ALogP 4.69, HBA 3, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIKey: NFYOODCIQOKJEY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human N-terminal GST-tagged FGFR4 cytoplasmic domain (460 to 802 end residues) expressed in baculovirus expression system using CSKtide as substrate after 90 mins
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 495.37, ALogP 6.49, HBA 6, HBD 2, PSA 85.37, QED 0.29
Compound (SMILES): c1ccc(CSc2nc(Sc3ccccn3)c3nnn(Cc4ccccc4)c3n2)cc1
InChIKey: TXGIXVXSJROFEA-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of full length recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21(DE) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 564 nM (pChEMBL 6.25)
Descriptors: MW 442.57, ALogP 5.11, HBA 8, HBD 0, PSA 69.38, QED 0.2
Compound (SMILES): O=S(=O)(Nc1cc(Cl)c(Oc2cnc3ccccc3c2)c(Cl)c1)c1cc(F)c(Br)cc1F
InChIKey: IMNDKCZZKHFDEJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human GAL4 fused PPARgamma-Hinge-LBD expressed in HEK293T cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 560.2, ALogP 7.18, HBA 4, HBD 1, PSA 68.29, QED 0.26
Compound (SMILES): CCOc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(CCOC)C[C@H]2c2ccc(F)c(F)c2)c1C
InChIKey: SQGLEZDWHPDRDX-NZQKXSOJSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of juxtamembrane region containing recombinant human N-terminal His6-tagged/GST-tagged TrkA (473 to 796 residues) expressed in baculovirus infected Hi5 cells using TK substrate after 60 mins by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 499.56, ALogP 4.09, HBA 6, HBD 2, PSA 80.65, QED 0.46
Compound (SMILES): CC(=O)[C@@H]1CC[C@]2(C(=O)NCCN)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: FTANKQIZJOHADH-JVRMVBBZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Uncompetitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 1 min for 30 mins by Cornish-Bowden plot method
Measurement: Ki = 9710 nM (pChEMBL 5.010000228881836)
Descriptors: MW 500.77, ALogP 5.09, HBA 4, HBD 3, PSA 92.42, QED 0.5
Compound (SMILES): Cn1c(C(=O)Nc2ccccc2)cc2ccsc21
InChIKey: KURXTFWISRRYET-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 38800 nM (pChEMBL 4.409999847412109)
Descriptors: MW 256.33, ALogP 3.49, HBA 3, HBD 1, PSA 34.03, QED 0.75
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nc5ccccc5n(-c5ccccc5F)c4=O)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIKey: IHLDUYHYMVUCMO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 13.14 nM (pChEMBL 7.880000114440918)
Descriptors: MW 705.76, ALogP 7.77, HBA 9, HBD 1, PSA 107.81, QED 0.14
Compound (SMILES): COc1ccc(-n2nc3c(=O)[nH]c(-c4ccccc4)cn3c2=O)cc1
InChIKey: MIGXWMDQJSZTOR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine receptor A2A expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.34, ALogP 1.85, HBA 6, HBD 1, PSA 81.39, QED 0.62
Compound (SMILES): CC(=O)Nc1cc(-c2cc(S(N)(=O)=O)c(C)s2)no1
InChIKey: RJYIYDGTQURBHU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 assessed as reduction in enzyme-catalyzed hydration activity using CO2 as substrate preincubated for 15 mins followed substrate addition measured after 10 to 100 sec by phenol red dye based stopped flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 301.35, ALogP 1.32, HBA 6, HBD 2, PSA 115.29, QED 0.89
Compound (SMILES): CCc1ccc(Cn2c(=O)n(CC3CC3)c(=O)c3c2nc2cc(OC)ccn23)cc1
InChIKey: VSOZZMAKGFIDLM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed on CHO cell membranes after 2 hrs by scintillation spectrometry
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 404.47, ALogP 2.84, HBA 7, HBD 0, PSA 70.53, QED 0.5
Compound (SMILES): N#Cc1ccc(Nc2nccc(OCc3ccc(Br)cc3F)n2)cc1
InChIKey: MYWXYCHFGHQGHM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase E138K mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect measured at 5 days post infection by MTT assay
Measurement: EC50 = 35810 nM (pChEMBL 4.449999809265137)
Descriptors: MW 399.22, ALogP 4.57, HBA 5, HBD 1, PSA 70.83, QED 0.68