lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3c[nH]c4ncnc(N)c34)cc2F)no1
InChIKey: RTOAEFXIMHUAME-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3 (564 to end residues) using EAIYAAPFAKKK as substrate measured after 40 mins in presence of [gamma-33P]-ATP by scintillation counting analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 409.43, ALogP 4.28, HBA 6, HBD 4, PSA 134.75, QED 0.4
Compound (SMILES): Cc1c(C(=O)N2CCC3(CC2)CC3c2nnc(-c3ccccc3)o2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: JIVYXXPAOLWMFX-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 496.53, ALogP 2.98, HBA 9, HBD 1, PSA 127.21, QED 0.41
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1sc(C(c2ccccc2)c2ccccc2)c2c1CCCC2)C(=O)O
InChIKey: BNQHLRBSHPGPQX-QFIPXVFZSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity at C3a receptor in human MDM cells assessed as inhibition of C3a-induced intracellular calcium release preincubated for 30 mins followed by C3a addition and measured at 1 sec interval for => 200 secs by Fluo-3 AM dye-based FLIPR assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 504.66, ALogP 4.25, HBA 4, HBD 5, PSA 128.3, QED 0.16
Compound (SMILES): CC(=O)C1=C(O)C=C2Oc3c(-c4csc(N/N=C/c5ccccc5)n4)c(O)c(C)c(O)c3[C@@]2(C)C1=O
InChIKey: KNFLXYRKBGBPNI-IJEMPTSVSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant human full-length N-terminal His-tagged Tdp1 expressed in Escherichia coli BL21 (DE3) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 1 min for 7 mins by fluorimetric method
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 503.54, ALogP 4.49, HBA 10, HBD 4, PSA 141.34, QED 0.23
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: XILCDVOFMVFURL-HQLLGYRWSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 1672.87
Compound (SMILES): C=CC(=O)N1CCN2c3c(cnc4cc(-c5c(O)cccc5F)c(Cl)cc34)N(C)C(=O)[C@H]2C1
InChIKey: XQFCVVDSLRDCHM-LJQANCHMSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP bound biotinylated human C-terminal Avi/His6-tagged KRAS G12C mutant (1 to 166 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in SOS1-mediated GDP/GTP nucleotide exchange by preventing recognition between KRAS G12C mutant and Ras binding domain of N-terminal Avi/GST-tagged Raf-1 (51 to 149 residues) preincubated for 4 hrs followed by SOS1 and GTPgammaS addition by FRET assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 466.9, ALogP 3.58, HBA 5, HBD 1, PSA 76.98, QED 0.58
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1NC(=O)Cn1nc(C)cc1C(F)(F)F
InChIKey: ZFIGFQKLPYMEOQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 485.47, ALogP 3.66, HBA 8, HBD 2, PSA 112.88, QED 0.45
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc([C@H](O)C(F)(F)F)cc2)cc1
InChIKey: MJJOITFJPXICIV-KRWDZBQOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human biotinylated HN-Avi-MBPS-TCS-RORC2 (258 to 518 residues) assessed as recruitment of SRC-1-derived coactivator measured after 15 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.41, ALogP 3.26, HBA 4, HBD 2, PSA 83.47, QED 0.78
Compound (SMILES): Cc1cc(OCc2csc(-c3ccccc3)n2)ccc1OCC(=O)O
InChIKey: IMZMJTWOKNZYLY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of GAL4-fused human PPARdelta LBD expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.42, ALogP 4.16, HBA 5, HBD 1, PSA 68.65, QED 0.69
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccc5cnn(C)c5c4)ccc3s1)CCNC2
InChIKey: GRCJHWUWDTWLDF-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 546.72, ALogP 4.79, HBA 9, HBD 3, PSA 93.1, QED 0.23
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: JROQNNCDSHXHAA-SWQYRIONSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1664.91
Compound (SMILES): Nc1ncc2cc(-c3ccccc3-c3cccnc3)c(N)nc2n1
InChIKey: PGVJESMCPBRKFE-UHFFFAOYSA-N
Target: Biotin carboxylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: P37798
Assay: Inhibition of recombinant N-terminal His-tagged Pseudomonas aeruginosa PAO1 biotin carboxylase expressed in Escherichia coli Rosetta(DE3) pLysS cells using biotin as substrate by spectroscopic analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 314.35, ALogP 2.92, HBA 6, HBD 2, PSA 103.6, QED 0.59
Compound (SMILES): C=CC(=O)N(Cc1ccccc1)c1nc(-c2ccccc2)cs1
InChIKey: PGJCDZLJDSGLIH-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of CMFDA binding to human N-terminal 6x-His-tagged GSTO1-1 preincubated for 30 mins followed by CMFDA addition and measured after 30 mins by in-gel fluorescence binding assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 320.42, ALogP 4.53, HBA 3, HBD 0, PSA 33.2, QED 0.65
Compound (SMILES): C=CCn1cc(C(c2ccc(Cl)cc2)n2ccnc2)cc1-c1ccc(Cl)cc1
InChIKey: QPKHNVKVKJZQJG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 in presence of NADPH by luciferase reporter gene assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 408.33, ALogP 6.48, HBA 3, HBD 0, PSA 22.75, QED 0.33
Compound (SMILES): CCn1c2ccccc2c2cc(-c3nc4cc(C(=O)O)ccc4n3CCC3CC3)ccc21
InChIKey: WFHPTQLOIAKZQP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Test for Antagonism: 4 μl of a cAMP-d2/cell suspension (625000 cells/ml) were added to a test plate containing the substance solutions already initially introduced (0.05 μl; 100% DMSO, concentration range from 0.8 nM-16.5 μM). After a 20-minute preincubation at room temperature (RT), 2 μl of a 3xPGD2 solution (6 nM, in PBS-IBMX) were added and incubated in the presence of the agonist for a further 30 min at RT (volume: ¿6 μl). Subsequently, the reaction was stopped by addition of 2 μl of lysis buffer and incubated for a further 20 min at RT before the actual measurement (volume: ¿8 μl).
Measurement: IC50 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 423.52, ALogP 6.33, HBA 4, HBD 1, PSA 60.05, QED 0.35
Compound (SMILES): NC(CC1c2ccccc2-c2cncn21)C1CCCCC1
InChIKey: OCMQWRLTHDLIRS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by spectrophotometric method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 281.4, ALogP 3.75, HBA 3, HBD 1, PSA 43.84, QED 0.93
Compound (SMILES): C[C@]1(c2ccc(Cl)cc2Cl)OC[C@@H](COc2ccc(N3CCN(c4ccc(NC(=O)c5ccc6ccccc6c5)cc4)CC3)cc2)O1
InChIKey: XAJSCYUOMNHTBK-BYYXFNHRSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of smo-mediated hedgehog signaling pathway in mouse ASZ001 cells assessed as decrease in Gli1 mRNA expression after 48 hrs by qPCR method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 668.62, ALogP 8.39, HBA 6, HBD 1, PSA 63.27, QED 0.18
Compound (SMILES): CCc1c(S(=O)(=O)NCc2ccc(Cl)cc2)[nH]c2ccc(Cl)cc12
InChIKey: DQYUAGGCSUQFEM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP55940 induced beta arrestin recruitment preincubated for 30 mins followed by addition of CP55940 for 90 mins by chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 383.3, ALogP 4.52, HBA 2, HBD 2, PSA 61.96, QED 0.68
Compound (SMILES): Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)O)sc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: HLLVAQZYLOPCMB-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITSI-labelled BID binding to human MCl-1 (171 to 327 residues) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 546.98, ALogP 4.96, HBA 5, HBD 3, PSA 112.57, QED 0.37
Compound (SMILES): N#CC1(c2ccc(-c3cnc(N)c(-c4ccc5c(c4)C4(CC4)NC5=O)n3)cc2)CC1
InChIKey: GXXJBWUCVVLEKJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 393.45, ALogP 3.68, HBA 5, HBD 2, PSA 104.69, QED 0.71
Compound (SMILES): COc1c(OCCCCBr)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIKey: LJQMGDMQRCTCJR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 (86 to 413 residues) expressed in Escherichia coli BL21 codon-plus cells using [3H]cAMP as substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.45, ALogP 6.91, HBA 6, HBD 1, PSA 78.13, QED 0.14
Compound (SMILES): CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CCCCN)C(=O)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H]1CCCN1C(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CO)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H](N)CC(C)C
InChIKey: YKOIOKNRHWOHFY-PWWIMVBGSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to CXCR4 (unknown origin) expressed in CHO cells measured after 40 mins by 12G5 antibody competition assay
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 2313.62
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: JZFOHQGAQQCFDX-OAMCLMRDSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2652.05
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4C(C)C)CCC5)n3)cc2F)cn1
InChIKey: RPHWSLBXUOMLGT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 422.53, ALogP 5.45, HBA 7, HBD 1, PSA 60.56, QED 0.46
Compound (SMILES): CCCCCCNC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: XTYRJIREBHFBBE-DEOSSOPVSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 assessed as reduction in deacetylase activity using acetylated H3K9 as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by UV-HPLC analysis
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 498.69, ALogP 5.13, HBA 4, HBD 4, PSA 91.49, QED 0.2
Compound (SMILES): COc1ccc(-c2cc3ccc(OC)cc3nc2Nc2ccc(NC(=O)CN3CCCCC3)cc2)cc1
InChIKey: NUYHSGOCUPWAEP-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 measured after 1 hr by HTRF assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 496.61, ALogP 6.09, HBA 6, HBD 2, PSA 75.72, QED 0.31
Compound (SMILES): O=C(O)c1ccc(COc2ccccc2C(F)(F)F)cc1
InChIKey: SMJGJPDGEPJJLF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at human Gal4-DBD fused RXRgamma LBD expressed in HEK293T cells after 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 296.24, ALogP 3.98, HBA 2, HBD 1, PSA 46.53, QED 0.93
Compound (SMILES): C[C@H]1CO[C@@H](c2ccc(N)nc2)CN1C[C@H]1C[C@@H]1CCNC(=O)c1cc2ccccc2[nH]1
InChIKey: JQBHQHNVJCDNEL-SLHLXQHXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D2L receptor expressed in HEK293 cell membranes measured after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 87.8 nM (pChEMBL 7.059999942779541)
Descriptors: MW 433.56, ALogP 3.36, HBA 5, HBD 3, PSA 96.27, QED 0.53
Compound (SMILES): C=CCc1cc(/C=C/C(=O)c2ccccc2N2CCCCC2)c(OC)cc1O
InChIKey: UCEAYEMPBDXKSK-OUKQBFOZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate measured after 30 mins
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 377.48, ALogP 5.02, HBA 4, HBD 1, PSA 49.77, QED 0.42
Compound (SMILES): COc1cc(-c2ccc3ncc(-c4cccc(NC(C)=O)c4)n3n2)cc(OC)c1OC
InChIKey: UNYDHZMQHRDXHY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 3134 nM (pChEMBL 5.5)
Descriptors: MW 418.45, ALogP 4.05, HBA 7, HBD 1, PSA 86.98, QED 0.51
Compound (SMILES): N#Cc1c(=O)n(-c2ccc(Cl)cc2)nc2c(=O)n(N)c(-c3ccccc3Cl)cc12
InChIKey: KUULMSWEJXCTSE-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 424.25, ALogP 3.11, HBA 7, HBD 1, PSA 106.7, QED 0.5
Compound (SMILES): CCCC#CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3)n1)CCCC2
InChIKey: OFOPSXAAUKZUCN-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of His-tagged p97 (unknown origin) in presence of ATP and PNP by UV-transparent microplate assay
Measurement: Ki = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 477.61, ALogP 5.96, HBA 5, HBD 2, PSA 71.84, QED 0.34
Compound (SMILES): CC(C)[C@H](NC(=O)Oc1ccccc1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)Oc5ccccc5)C(C)C)s4)cc3)cc2)s1
InChIKey: ZKPSOCIHHHLQDB-QDPHNKLRSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7 replicon cells assessed as reduction in subgenomic viral RNA replication treated for 2 days followed by compound washout and subsequent compound dosing measured after 1 day by SEAP reporter gene assay
Measurement: EC50 = 2815.6 nM (pChEMBL 5.550000190734863)
Descriptors: MW 897.14, ALogP 10.55, HBA 10, HBD 2, PSA 143.06, QED 0.12
Compound (SMILES): Br.COc1cc(OC(C)C)c(-c2cn3ccc(N4CCCC4)cc3n2)cc1Br
InChIKey: PZIVYYXFMDZKJI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 430.35, ALogP 5.16, HBA 5, HBD 0, PSA 39, QED 0.56
Compound (SMILES): Cc1ccc(-c2cn(Cc3ccc(C#N)cc3)nn2)cc1C(=O)NCCN1CCOCC1
InChIKey: OKUMLMUOHYXASE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE preincubated for 6 mins followed by addition of S-butyrylthiocholine iodide by Ellman's method
Measurement: IC50 = 92830 nM (pChEMBL 4.03000020980835)
Descriptors: MW 430.51, ALogP 2.24, HBA 7, HBD 1, PSA 96.07, QED 0.62
Compound (SMILES): CCC(CC)CNc1c(C(N)=O)cnc2ccc(-c3ccc(COC)cc3)cc12
InChIKey: LWCNAFKJBINERT-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM phosphorylation at Ser-1981 residue in human HT-29 cells incubated for 1 hr followed by X-ray irradiation by Hoechst staining based fluorescence plate reader analysis
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 391.52, ALogP 5, HBA 4, HBD 2, PSA 77.24, QED 0.54
Compound (SMILES): COc1ccc(-c2c(NCCO)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: IXXMATCXAWXCPZ-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 452.51, ALogP 4.44, HBA 6, HBD 3, PSA 91.65, QED 0.34
Compound (SMILES): CCOc1cc([C@H](c2cc3cc(C#N)ccc3nc2OC)[C@@](O)(CCN(C)C)c2cc(OC)nc(OC)c2)cc(OC(C)C)n1
InChIKey: FUQGJFGOOZVTKH-ZFEZZJPFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 615.73, ALogP 5.08, HBA 11, HBD 1, PSA 132.08, QED 0.2
Compound (SMILES): Cl.O=C(O)C1CCCN(CCO/N=C/c2cc(F)ccc2-c2ccc(Cl)cc2Cl)C1
InChIKey: BTXUKHKKGQWFFR-CYUVEUGNSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT-1 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition and measured after 4 mins by scintillation counting analysis
Measurement: IC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 439.31, ALogP 4.95, HBA 4, HBD 1, PSA 62.13, QED 0.38
Compound (SMILES): O=C(COc1ccc(C(F)(F)F)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: WVKZKXBJXVTSRR-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG tagged human recombinant ATX expressed in insect sf9 cells using FS-3 as substrate measured every 2 mins for 60 mins by FRET assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 409.36, ALogP 3.34, HBA 5, HBD 0, PSA 75.92, QED 0.56
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H]2CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3ccc(-c4ccccc4)cc3)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
InChIKey: GXKRJORRZFTFJK-GGENUGBISA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1683.96
Compound (SMILES): C#CCNC1CCc2c(OCCc3cc(NC(=O)COC(C)=O)ccc3Cl)cccc21
InChIKey: ZTJCUWKGZATUKR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured over 15 mins by Amplex red reagent/horseradish peroxidase coupled fluorescence assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 440.93, ALogP 3.67, HBA 5, HBD 2, PSA 76.66, QED 0.46
Compound (SMILES): CCC(=O)c1ccc(OCCCCN2CCN(C3CCCO3)CC2)cc1
InChIKey: LBOSCZWBRKMXDH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from full length recombinant human H3R expressed in HEK293 cell membranes after 90 mins by beta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.5, ALogP 3.19, HBA 5, HBD 0, PSA 42.01, QED 0.5
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)(C)C)C(C)C
InChIKey: ZQXCWHVVJNPZTQ-SGUNMTIHSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 3.12 nM (pChEMBL 8.510000228881836)
Descriptors: MW 2430.85
Compound (SMILES): COc1ccc2c(c1)c(C1=CCNCC1)cn2S(=O)(=O)c1cnc2ccccc2c1
InChIKey: JWYNCXRVASIXNF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells by microbeta liquid scintillation counting
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 419.51, ALogP 3.81, HBA 6, HBD 1, PSA 73.22, QED 0.54
Compound (SMILES): Cc1cc(F)cc2c(=O)[nH]c(-c3ccc(C(C)(C)OCCO)cc3)nc12
InChIKey: IFGZJOCKQVPMQP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length Myc/His-tagged Parp-1 expressed in baculovirus infected Sf21 insect cells assessed as reduction in auto-PARsylation using activated DNA as substrate incubated for 150 mins in presence of NAD and bio-NAD as co-substrate by TR-FRET assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 356.4, ALogP 3.28, HBA 4, HBD 2, PSA 75.21, QED 0.74
Compound (SMILES): Cc1ccc(Oc2ccc(Nc3c(C#N)cnc4ccc(NC(=O)C5CSSC5)cc34)cc2C)cn1
InChIKey: YXFRZZSNPQBMER-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of probe binding to EGFR L858R mutant (unknown origin) using rabbit reticulate lysate system after 1 hr by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.65, ALogP 6.6, HBA 8, HBD 2, PSA 99.93, QED 0.28
Compound (SMILES): C=C(c1ccccc1)[C@@]12CC[C@H](NS(N)(=O)=O)C1CC(CCCCCC)=C2c1ccccc1
InChIKey: COQCBADNBTZWQG-KKGVWULHSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Binding affinity to N-terminal 6-His tagged human LRH-1 LBD (299 to 541 residues) expressed in Escherichia coli BL21-(DE3) assessed as inhibition constant using 6N-FAM as substrate by fluorescence polarization competition assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 464.68, ALogP 6.09, HBA 2, HBD 2, PSA 72.19, QED 0.42
Compound (SMILES): Cc1c(Cc2ccc(NC(=O)Nc3cccc(Cl)c3)nc2)c(=O)oc2cc(O)c(C(C)(C)C)cc12
InChIKey: DPLLVTZSXIIYTA-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT phosphorylation in human K562 cells
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 491.98, ALogP 6.39, HBA 5, HBD 3, PSA 104.46, QED 0.29
Compound (SMILES): C[C@]1(O)CC[C@H](n2c(=O)[nH]c3cnc(-c4cnc5ccc(F)cn45)nc32)CC1
InChIKey: YNRDKRQTLMFUKL-GGZYXLCDSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human N-terminal His-tagged JAK2 (826 to 1132 residues) expressed in baculovirus expression system using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 382.4, ALogP 2.44, HBA 7, HBD 2, PSA 101.1, QED 0.55
Compound (SMILES): COc1ncc(Cc2c(C)cccc2C)c2c1C[C@]1(c3ccc(F)cc3F)N=C(N)SC[C@@H]1C2
InChIKey: WVRKURQZXYBXNI-MYUZEXMDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 (unknown origin) using Mca-APP Swedish Lys-Met/Asn-Leu mutant-Dnp quencher as substrate measured at 30 mins interval for 120 mins during 450 mins incubation period by FRET assay
Measurement: IC50 = 10.23 nM (pChEMBL 7.989999771118164)
Descriptors: MW 479.6, ALogP 5.25, HBA 5, HBD 1, PSA 60.5, QED 0.56
Compound (SMILES): C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)Nc2ccc(OC(F)(F)F)cc2)[C@H](C)OC(=O)[C@@H]2CCCN2C1=O
InChIKey: FWIPTHVBLDXGRY-ACJIGFETSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Activation of Staphylococcus aureus ClpP using BODIPY-FL-casein as substrate incubated for 30 mins by Enz-Check protease assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 837.8, ALogP 2.36, HBA 9, HBD 4, PSA 195.79, QED 0.24
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CN3CCN(CC3)CC(=O)Nc3ccc(cc3)C[C@@H](NC(=O)Cc3ccccc3)C(=O)N2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: SOOWAQPZCMMZQQ-RXMGXJPNSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using Mes-DSer(Bzl)-Phe-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki = 81.3 nM (pChEMBL 7.090000152587891)
Descriptors: MW 757.9, ALogP 1.79, HBA 8, HBD 7, PSA 201.85, QED 0.11
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1nccs1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)c1ccc(OCc2ccc(C(F)(F)F)cc2)cc1
InChIKey: AKRJOEANBCUPHB-SDHOMARFSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of N-terminal His6-SUMO tagged Zika virus Puerto Rico NS2B-NS3 unlinked protease expressed in Escherichia coli BL21 Codon Plus (DE3) cells preincubated for 10 mins followed by pyr-TGKR-AMC addition and measured every 5 secs for 2 mins by fluorometric enzyme assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 719.79, ALogP 2.06, HBA 9, HBD 8, PSA 240.43, QED 0.05
Compound (SMILES): OC(Cc1ccccc1)c1cc(Br)cc2[nH]ncc12
InChIKey: WXDMVKATBBLMLN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Binding affinity to recombinant ferrous state of IDO1 (unknown origin) expressed in Escherichia coli assessed as dissociation constant incubated for 30 mins by UV-Visible spectrophotometric method
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 317.19, ALogP 3.6, HBA 2, HBD 2, PSA 48.91, QED 0.78
Compound (SMILES): Cc1c(C(=O)N2CCN(c3ccc(F)cc3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: GGYNTUUCGKNFRH-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 421.44, ALogP 1.62, HBA 7, HBD 1, PSA 91.53, QED 0.54
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OCCCOc2cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc2-3)[nH]1)C(C)C
InChIKey: YVWRRSHHNCQQSR-SEXBWERRSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 2a infected in human Huh7.5/J6/JFH1/EMCVIRES/hRlucNeo cells assessed as inhibition of replicon levels incubated for 72 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.314 nM (pChEMBL 9.5)
Descriptors: MW 810.95, ALogP 6.38, HBA 10, HBD 4, PSA 193.1, QED 0.14
Compound (SMILES): O=C(c1ccccc1)N1CCc2c([nH]c3ccccc23)C1c1cccc(Cl)c1
InChIKey: NVUJCJKAAMFJDS-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux pre-incubated for 30 mins before Hoechst 33342 addition and measured for 120 mins by microplate reader analysis
Measurement: IC50 = 869 nM (pChEMBL 6.059999942779541)
Descriptors: MW 386.88, ALogP 5.61, HBA 1, HBD 1, PSA 36.1, QED 0.48
Compound (SMILES): CCC(=O)N[C@H](CCCC[C@@H](N)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: QJZDTDUMJIUCEP-DHVYHOMASA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human NPY Y4 receptor expressed in HEK293 cells co-expressing CRE-Luc gene assessed as inhibition of forskolin stimulated luciferase activity after 4.5 hrs by luminescence assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1762.1
Compound (SMILES): CCc1cc(-c2c(C)noc2C)cc(S(=O)(=O)c2cnc(CN)s2)c1.Cl
InChIKey: YCPKTNZSFIZQEU-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 20 hrs by luminescence based assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 377.49, ALogP 3.27, HBA 7, HBD 1, PSA 99.08, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](CCC2CCCCC2)C(N)=O)cc1NC(=O)c1cc(-c2ccccc2)n[nH]1
InChIKey: ZOBASLIIGIMPDL-QFIPXVFZSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of recombinant human His-tagged P38beta MAPK (1 to 364 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 = 1282 nM (pChEMBL 5.889999866485596)
Descriptors: MW 487.6, ALogP 4.58, HBA 4, HBD 4, PSA 129.97, QED 0.35
Compound (SMILES): CNC(=O)O[C@@H](CC(C)C)c1nc([C@@H](O)[C@@H](C)/C=C/C=C(\C)[C@@H](OC)[C@@H](C)[C@H](O)/C=C/C(C)=C\C(C)=C/[C@H](C)[C@H](O)/C=C(C)/C=C/CC(=O)OC)cs1
InChIKey: CHCVPROLISNQDZ-PJXSTYGASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human A3 adenosine receptor expressed in CHO cell membranes incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 1611 nM (pChEMBL 5.789999961853027)
Descriptors: MW 757.05, ALogP 8.28, HBA 10, HBD 4, PSA 147.44, QED 0.07
Compound (SMILES): CCOC(=O)Nc1ccc(NCc2ccc(C(F)(F)F)nc2)c(F)c1N
InChIKey: QGMYAHJROPECLZ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56696
Assay: Agonist activity at Kv7.4 (unknown origin) expressed in CHO cells co-expressing GFP
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 372.32, ALogP 4, HBA 5, HBD 3, PSA 89.27, QED 0.55
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(-c3ccc(F)c(F)c3)n2)n(C2CCCCC2)n1
InChIKey: PGYRVSRXVYBHGK-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of human GIRK1/4 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 401.42, ALogP 3.27, HBA 7, HBD 1, PSA 90.52, QED 0.71
Compound (SMILES): COc1ccc(OC)c(Cc2cc(C)nn(CC(=O)Nc3ccc(Cl)cc3)c2=O)c1
InChIKey: VQCALKNQUPUYNG-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Biased agonist activity at human FPR1 expressed in FlpIn-CHO cells assessed as intracellular calcium mobilization by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 427.89, ALogP 3.45, HBA 6, HBD 1, PSA 82.45, QED 0.62
Compound (SMILES): Cc1c(C(=O)N2CC(S(=O)(=O)c3ccccc3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: HKPUYMNIZXQUMH-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 438.47, ALogP 0.82, HBA 8, HBD 1, PSA 122.43, QED 0.5
Compound (SMILES): CN(C)CCSc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: JCTGBFAPKIJFCW-AKAIJSEGSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 449.52, ALogP -2.1, HBA 13, HBD 4, PSA 191.94, QED 0.32
Compound (SMILES): CN1CCN(P(=O)(Oc2ccc(S(N)(=O)=O)cc2)c2ccccc2)CC1
InChIKey: IVUJWXBHGNCGLZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated with enzyme for 1 hr prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 395.42, ALogP 1.48, HBA 5, HBD 1, PSA 92.94, QED 0.77
Compound (SMILES): CC(C)(O)C(=O)Nc1cc(Oc2ccc(Nc3nccc4[nH]cc(-c5ccc(F)cc5)c(=O)c34)cc2F)ccn1
InChIKey: ZINUEVNIMBKMMA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant MET kinase domain (unknown origin) using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 543.53, ALogP 5.51, HBA 7, HBD 4, PSA 129.23, QED 0.21
Compound (SMILES): CCn1cnc2c(NCc3cccc(/C=C/C(=O)NO)c3)nc(N3CCOCC3)nc21
InChIKey: RSHKUDAKRMLDCT-VOTSOKGWSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of wild-type human N-terminal GST-tagged CDK2/cycA2 expressed in Sf21 insect cells using FAM-labelled substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 423.48, ALogP 1.81, HBA 9, HBD 3, PSA 117.43, QED 0.3
Compound (SMILES): Cc1ccc(-n2cc(NC(=O)c3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3)cn2)cc1
InChIKey: RSCDBIIALXKRIR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) incubated for 30 mins by enzyme immunoassay
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 466.95, ALogP 4.89, HBA 5, HBD 2, PSA 93.09, QED 0.42
Compound (SMILES): COc1ccccc1Cc1cc(C(F)(F)F)nn(CC(=O)Nc2ccc(Cl)cc2)c1=O
InChIKey: QRWIRJVWNJABIU-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Biased agonist activity at human FPR1 expressed in FlpIn-CHO cells assessed as intracellular calcium mobilization by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 451.83, ALogP 4.15, HBA 5, HBD 1, PSA 73.22, QED 0.61
Compound (SMILES): CC(C)c1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: XLLGDESQDODKCI-ZRFIDHNTSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 388.41, ALogP -1.63, HBA 11, HBD 4, PSA 188.7, QED 0.46
Compound (SMILES): COc1ccc(-c2cc(C(N)=O)nc3cc(COc4ccc(C(F)(F)F)nc4)nn23)c(F)c1
InChIKey: JOSLFAPFDFTKSD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Negative allosteric modulation of rat mGlu2R expressed in HEK293 cells co-expressing Galpha15 assessed as decrease in glutamate-induced calcium mobilization preincubated for 2.3 mins followed by glutamate addition and measured after 1.7 mins by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 461.38, ALogP 3.64, HBA 7, HBD 1, PSA 104.63, QED 0.44
Compound (SMILES): Cc1c(C(=O)N2CCC(c3nc(-c4cccnc4)cs3)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: WDDFORBAGMTWKN-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 487.59, ALogP 3.29, HBA 8, HBD 1, PSA 109.66, QED 0.47
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)CCc2cccs2)nc(N2CCOCC2)nc1OCCOC(=O)Nc1ccccn1
InChIKey: NONLTBWVEZEZFY-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [125I]-ET-1 from human ETB receptor expressed in CHO cell membranes after 2 hrs by scintillation counting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 656.74, ALogP 4.18, HBA 13, HBD 2, PSA 163.33, QED 0.19
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIKey: VGLHIQCPZGCAJL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 71.5 nM (pChEMBL 7.150000095367432)
Descriptors: MW 393.77, ALogP 3.65, HBA 3, HBD 3, PSA 101.29, QED 0.74
Compound (SMILES): COc1cc(NCc2cc3cc(Cl)cc(OC)c3[nH]c2=O)ccc1C#N
InChIKey: CQVRJZBBBURMFP-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human Myc-DDK-tagged IDH1 R132C mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketoglutarate substrate and NADPH addition after 45 mins by diaphorase and resazurin dye based assay
Measurement: IC50 = 88600 nM (pChEMBL 4.050000190734863)
Descriptors: MW 369.81, ALogP 3.68, HBA 5, HBD 2, PSA 87.14, QED 0.72
Compound (SMILES): Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)OCC(C)C)cc3)n(C)c2c1
InChIKey: MKLLTXMMPFKDCY-QGZVFWFLSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH in human MDA-MB-468 cells assessed as reduction in [13C3]-serine production incubated for 180 mins by LC/MS/MS analysis
Measurement: IC50 = 70.1 nM (pChEMBL 7.150000095367432)
Descriptors: MW 505.04, ALogP 4.6, HBA 6, HBD 1, PSA 94.47, QED 0.45
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2ncc(-c3ccn4nccc4n3)cc2F)C1
InChIKey: LORIXYUTELMIGV-GFCCVEGCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 351.35, ALogP 1.22, HBA 7, HBD 1, PSA 99.21, QED 0.71
Compound (SMILES): O=C(Nc1nnc(-c2ccc(F)cc2)o1)c1ccc(-c2ccccc2)cc1
InChIKey: YYANCHHBPIHJIW-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of human AC8 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 359.36, ALogP 4.8, HBA 4, HBD 1, PSA 68.02, QED 0.57
Compound (SMILES): CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)C(C)C
InChIKey: HXTQCXKPVNTRCI-DNQDTOHISA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 30 mins by IP1 accumulation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 960.11, ALogP -1.71, HBA 12, HBD 13, PSA 355.05, QED 0.02
Compound (SMILES): Cc1cc(C)c2c(N)c(C(O)c3ccncc3)sc2n1
InChIKey: NBKYNQXJQOYCAD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation activity at rat M4 receptor expressed in CHO cells co-expressing Gqi5 protein assessed as potentiation of EC20 acetyl choline-induced response by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.37, ALogP 2.97, HBA 5, HBD 2, PSA 72.03, QED 0.76
Compound (SMILES): COc1cc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)COC4)cc2)ccc1C
InChIKey: LFCPKHVLEHIQEG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged KDR cytoplasmic domain (789 to 1356 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 429.48, ALogP 3.53, HBA 7, HBD 2, PSA 104.29, QED 0.5
Compound (SMILES): CO[C@H]1O[C@H](CNC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: LSYTUPPARVNPRZ-JLDUMIBSSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Competitive inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)-thiocarbamide binding to Pseudomonas aeruginosa PA14 LecB after 8 to 22 hrs by fluorescence polarization assay
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 297.31, ALogP -1.13, HBA 6, HBD 4, PSA 108.25, QED 0.56
Compound (SMILES): N#Cc1cccc(-c2ccc3nc(C(=O)N[C@@H]4CCN(C#N)C4)c(F)n3c2)c1
InChIKey: JNGWYURLKFMQRJ-MRXNPFEDSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 374.38, ALogP 2.3, HBA 6, HBD 1, PSA 97.22, QED 0.71
Compound (SMILES): N#Cc1cnc(NC(=O)CCCOc2ccccc2)s1
InChIKey: FSSKJYAKNOXFJJ-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in J-Lat 10.6 cells harboring LTR driven GFP reporter co-expressing CMV driven RFP reporter assessed as LTR-driven gene expression incubated for 48 hr by FACSCalibur flow cytometry
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 287.34, ALogP 2.81, HBA 5, HBD 1, PSA 75.01, QED 0.83
Compound (SMILES): CC(=O)N1CCN(c2ccc(NC(=O)Cc3cnc(-c4ccnc(C)c4)c(C)c3)nc2)CC1
InChIKey: NEQNTAAQXJOQOM-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of PORCN in mouse Leydig cells overexpressing Wnt3A co-cultured with TM3 cells transfected with Wnt-luciferase gene after 24 hrs by luminescence assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 444.54, ALogP 3.01, HBA 6, HBD 1, PSA 91.32, QED 0.65
Compound (SMILES): CC(NC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)c1=N)c1ccccc1
InChIKey: JQHLCUIHVLWGLE-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of human acidic mammalian chitinase catalytic domain overexpressed in Pichia pastoris using 4MU-(GlcNAc)2 as substrate after 30 mins by fluorescence based microplate reader analysis
Measurement: Ki = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 449.51, ALogP 3.67, HBA 6, HBD 2, PSA 92.25, QED 0.4
Compound (SMILES): COc1ccc(-c2cc3c(N[C@H](CO)CC4CC4)c(C(N)=O)cnn3c2)cn1
InChIKey: ACLSCELQVISBCN-HNNXBMFYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged JAK1 (unknown origin) using fluoresceinated peptide as substrate measured after 3 hrs by electrophoresis method
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 381.44, ALogP 2.08, HBA 7, HBD 3, PSA 114.77, QED 0.55