lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#CN1CCC(NC(=O)Nc2cccc(Oc3ccccc3)c2)C1
InChIKey: IKMSDOIVAJZXOW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Kinetic Assay/Biochemical Fluorescence Intensity Assay: USP30 Biochemical Fluorescence Intensity Kinetic Assay.Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. USP30 CD (Boston Biochem E-582 or 57-517, #64-0057-050 Ubiquigent) was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0, 0.0005, 0.001, 0.005, and 0.01 μl/well. Buffer was optimised for optimal temperature, pH, reducing agent, salts, time of incubation, and detergent. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555, Boston Biochem) at a final concentration of 100 nM. Reactions were incubated at room temperature and read every 2 min for 120 min. Readings were performed on a Pherastar Plus (BMG Labtech). Excitation 487 nm; λ Emission 535 nm.USP30 Biochemical Fluorescence Intensity IC50 AssayDilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; 2 Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 322.37, ALogP 3.16, HBA 4, HBD 2, PSA 77.39, QED 0.85
Compound (SMILES): N#Cc1nc(NCc2ccccn2)c2c(-c3ccccc3)cccc2n1
InChIKey: VHMIVHVYUOEJTK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by thallium flux assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 337.39, ALogP 4.18, HBA 5, HBD 1, PSA 74.49, QED 0.6
Compound (SMILES): CS(=O)(=O)CCn1ccc2c(Oc3cc(CN)ncn3)cccc21
InChIKey: UPOQBMCXIXVZEP-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 346.41, ALogP 1.73, HBA 7, HBD 1, PSA 100.1, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N[C@@H](Cc3ccc(O)cc3)C(=O)O)c3ccccc23)cc1
InChIKey: XWEGWGYCAHGSJS-VWLOTQADSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of FITC-LDEETGEFL-NH2 from human KEAP1 Kelch domain (322 to 609 residues) measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 7260 nM (pChEMBL 5.139999866485596)
Descriptors: MW 550.59, ALogP 3.94, HBA 7, HBD 4, PSA 153.47, QED 0.22
Compound (SMILES): C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n([C@@H](C)c5cn(C)cn5)c(NC5(C)CC5)nc34)[nH]c21
InChIKey: KFEFAUXTDOPDKJ-KGLIPLIRSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues preincubated for 30 mins followed by biotinylated BAD addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 457.54, ALogP 3.5, HBA 7, HBD 3, PSA 109.63, QED 0.42
Compound (SMILES): Clc1ccccc1CN1CCC(CNCc2cccc(Cl)c2Cl)CC1
InChIKey: PWBFGSXZNIRWOA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-CXCL12 from human CXCR4 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 397.78, ALogP 5.65, HBA 2, HBD 1, PSA 15.27, QED 0.68
Compound (SMILES): Cc1cn2c(=O)c(C(=O)Nc3cc(C#N)ccc3N3CCC(Oc4ccc(F)cc4F)CC3)cnc2s1
InChIKey: SGABXNSUMISYJS-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 521.55, ALogP 4.51, HBA 8, HBD 1, PSA 99.73, QED 0.41
Compound (SMILES): Cc1ccnn1-c1ncc(Cl)c(Nc2ccc3c(c2)n(CCC(C)(C)O)c(=O)n3C)n1
InChIKey: JCPBLVIGUOWOHW-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of recombinant His-tagged human BCL6 expressed in Escherichia coli BL21 AI cell incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 441.92, ALogP 3.18, HBA 9, HBD 2, PSA 102.79, QED 0.48
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2ccc[nH]2)c1
InChIKey: ZXQBHPWGXXQTIO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric antagonist activity at human CB1 receptor by Ca2+ assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 311.77, ALogP 4.98, HBA 1, HBD 3, PSA 56.92, QED 0.63
Compound (SMILES): CC1=CC[C@@]2(C[C@@H]1O)[C@@H](C(=O)O)CC[C@H]2C1CCCCC1
InChIKey: ZEQATYGPOXRDTP-DFGXFYAUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal MKHQHQHQHQHQHQQPL-tagged 11beta-HSD1 C272S mutant (unknown origin) expressed in Escherichia coli BL21 (DE3) using cortisol as substrate measured for 1 hr in presence of NADPH by fluorescence assay
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 292.42, ALogP 3.76, HBA 2, HBD 2, PSA 57.53, QED 0.76
Compound (SMILES): Fc1ccc2[nH]ccc2c1-c1nc(N2CCOCC2)c2sc(CN3CCN(CC4CC4)CC3)cc2n1
InChIKey: YDNOHCOYQVZOMC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 506.65, ALogP 4.34, HBA 7, HBD 1, PSA 60.52, QED 0.42
Compound (SMILES): Cc1ncc(C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc2ccc(CN)cc2)s1
InChIKey: DYMSMUGVJHOWOY-WHYQKWHESA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of 20S immunoproteasome beta 2 (unknown origin) by cell based ABPP assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 645.89, ALogP 3.8, HBA 8, HBD 4, PSA 160.35, QED 0.23
Compound (SMILES): CCOP(=O)(OCC)C1(c2ccccc2)N=CC2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)C21
InChIKey: AOHIJBRGGKXQOP-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8s from human CCKB incubated for 60 mins by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.84, ALogP 4.79, HBA 6, HBD 0, PSA 85.27, QED 0.42
Compound (SMILES): Cc1noc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)C6CC6)CC5)ccn4)[nH]c3c2)n1
InChIKey: XMFSUNMVGUQZBX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full length human N-terminal His-tagged TBK1 using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 10 uM of ATP by TR-FRET assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 458.53, ALogP 3.11, HBA 8, HBD 2, PSA 116.07, QED 0.45
Compound (SMILES): Cc1cc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)nc(C)n1
InChIKey: WQTIGEFQHMEUEK-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 463.49, ALogP 4.54, HBA 6, HBD 1, PSA 91.14, QED 0.6
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(C)C)C(C)C
InChIKey: UYAXLKRYKHDAOR-HLVIJMQDSA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 2374.73
Compound (SMILES): C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1
InChIKey: ZSIUEQHQNZMBNN-IBGZPJMESA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS in human MIAPaca2 cells assessed as decrease in EGF-stimulated ERK1/2 phosphorylation preincubated for 2 hrs followed by EGF stimulation
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 546.05, ALogP 5.59, HBA 6, HBD 0, PSA 71.33, QED 0.31
Compound (SMILES): CC1CCN(CCCCCOc2ccc(-c3ccccc3)cc2)CC1.O=C(O)C(=O)O
InChIKey: NXCWNFROWNNFET-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant full length H3R expressed in HEK293 cell membranes incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 337.51, ALogP 5.63, HBA 2, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): Brc1ccccc1-c1n[nH]c(-c2ccccc2)n1
InChIKey: DIWNQZNKBUKHDH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at full length human LXRalpha expressed in HEK293 cells harboring LXRE-Luc promoter by luciferase reporter gene assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 300.16, ALogP 3.9, HBA 2, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: DKPGVUYSIDXKGH-ROPHLPQBSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 604.76, ALogP 2.68, HBA 6, HBD 6, PSA 172.75, QED 0.12
Compound (SMILES): CCN(CC)CCNc1nc(/C=C/c2ccc(SC)cc2)nc2ccccc12
InChIKey: XITKSHDIMBUDOF-NTCAYCPXSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 392.57, ALogP 5.28, HBA 5, HBD 1, PSA 41.05, QED 0.5
Compound (SMILES): CC(C)(CC#N)Nc1nc(-c2ccncc2)nc2cnccc12
InChIKey: JTPSWFVPTPXJQK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 304.36, ALogP 3.19, HBA 6, HBD 1, PSA 87.38, QED 0.8
Compound (SMILES): COc1cccc(-c2nc(-c3ccccc3)n(C(C)=O)n2)c1
InChIKey: HTDDITGWSPFJKW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at full length human LXRalpha expressed in HEK293 cells harboring LXRE-Luc promoter by luciferase reporter gene assay
Measurement: EC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 293.33, ALogP 3.28, HBA 5, HBD 0, PSA 57.01, QED 0.74
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(SC2CCCCC2)cc1Cl
InChIKey: PSEDAEWMXCWYRT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 392.93, ALogP 2.13, HBA 5, HBD 3, PSA 109.49, QED 0.69
Compound (SMILES): COc1cc(S(N)(=O)=O)ccc1-c1noc(-c2ccc(C#N)cc2)n1
InChIKey: SFFCRBNVNYZCHO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as reduction in CO2 hydration after 15 mins by phenol red staining-based stopped flow assay
Measurement: Ki = 779.4 nM (pChEMBL 6.110000133514404)
Descriptors: MW 356.36, ALogP 1.93, HBA 7, HBD 1, PSA 132.1, QED 0.75
Compound (SMILES): CC(=O)c1c(O)c2c(=O)oc3ccc(C)cc3c2oc1=O
InChIKey: KSZNQINLEOJSJL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of His6-tagged HIV-1 reverse transcriptase RNase H using 5'-GTTTTCTTTTCCCCCCTGAC-3'-Fluorescein-labeled RNA/5'-CAAAAGAAAAGGGGGGACUG-3'-Dabcyl-labeled DNA as susbtrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 6750 nM (pChEMBL 5.170000076293945)
Descriptors: MW 286.24, ALogP 2.12, HBA 6, HBD 1, PSA 97.72, QED 0.42
Compound (SMILES): CCCOc1cc(C)c(-c2cccc(CNc3ccc(OCC(=O)O)c(F)c3)c2)c(C)c1
InChIKey: HBNXSLKZUGSSQM-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFA1 receptor (unknown origin) stably expressed in CHO cells assessed as increase in calcium flux by Fluo4-AM based FLIPR assay
Measurement: EC50 = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 437.51, ALogP 5.97, HBA 4, HBD 2, PSA 67.79, QED 0.41
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)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](CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C)Cc1ccccc1)[C@@H](C)O
InChIKey: UARKCALBUFTEMR-JTIXBIIUSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1789.08
Compound (SMILES): Cc1ccc(OCCCC(=O)Nc2ncc(Cl)s2)cc1Cl
InChIKey: QCYOLVIMQJHHJI-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 HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 345.25, ALogP 4.56, HBA 4, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): Clc1cc(-c2ccnn2Cc2ccccc2)cc2c1nnn2-c1ccc2cn[nH]c2c1
InChIKey: LQHZNGIKJBHUFR-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by colorimetric assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 425.88, ALogP 4.86, HBA 6, HBD 1, PSA 77.21, QED 0.44
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC1=O
InChIKey: GKNVRADFDTVOIQ-JNBUQZMHSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 2928.6
Compound (SMILES): Clc1ccc2c(c1)CCc1cccnc1C2=C1CCN(Cc2ccncn2)CC1
InChIKey: BMIWNDUSWHNGHB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from N-terminal HA-tagged H1R (unknown origin) expressed in HEK293T cells measured after 4 hrs by microbeta scintillation counting method
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 402.93, ALogP 4.72, HBA 4, HBD 0, PSA 41.91, QED 0.62
Compound (SMILES): O=C(C1=C(O)C(=O)N(c2ccc(Br)cc2F)C1C1CCCCC1)C1CC1
InChIKey: RNACQQZSXILTHA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR2b expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 422.29, ALogP 4.67, HBA 3, HBD 1, PSA 57.61, QED 0.77
Compound (SMILES): CC[C@@H]1C(=O)Nc2cnc(Nc3ccc(C(=O)NC4CCCC4)cc3OC)nc2N1C1CCCC1
InChIKey: JTYDPPQNZSHIQR-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant full length human His-tagged PLK1 expressed in baculovirus expression system using ser/thr 16 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 52.06 nM (pChEMBL 7.28000020980835)
Descriptors: MW 478.6, ALogP 4.38, HBA 7, HBD 3, PSA 108.48, QED 0.54
Compound (SMILES): CC1=C(CC[N+]2(C)CCOCC2)c2ccccc2/C1=C/c1cccc2ccccc12.[I-]
InChIKey: ZAIRFLDHOJHECW-UTGUOAKPSA-M
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor
Measurement: Ki = 1614 nM (pChEMBL 5.789999961853027)
Descriptors: MW 396.55, ALogP 6.03, HBA 1, HBD 0, PSA 9.23, QED 0.49
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCc2cccc(Br)c2)C3)n(C)c1=O
InChIKey: ZHLVSBIQTSSPCX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells preincubated for 30 mins followed by addition of p-tyramine as substrate measured over 45 mins by Amplex Red MAO assay
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 418.3, ALogP 1.25, HBA 7, HBD 0, PSA 65.06, QED 0.64
Compound (SMILES): NC(=O)c1cccc(-c2cnc(N)c(C(=O)Nc3ccncc3)c2)c1
InChIKey: ARMYQZBDNOLOQT-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human full length N-terminal GST-fused PKCi (1 to 587 residues) expressed in baculovirus expression system using 5-FAM-RFARKGSLRQKNV as substrate measured after 60 mins by caliper microfluidic mobility shift assay
Measurement: IC50 > 384000 nM (pChEMBL 3.4159998893737793)
Descriptors: MW 333.35, ALogP 2.08, HBA 5, HBD 3, PSA 123.99, QED 0.67
Compound (SMILES): N#C/C(C(=O)N1CCC1)=C(/N)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: RQWRPZTVJRQILY-FLIBITNWSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 304.26, ALogP 0.43, HBA 7, HBD 3, PSA 153.72, QED 0.24
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
InChIKey: OSLQJEOTXSNYSW-VLSRZGDXSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 3422.84
Compound (SMILES): Cc1cc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)ccc1C#CCNC(C)C
InChIKey: HDMRXIDIJWESIK-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) assessed as reduction in ATPase activity by biomol green reagent based assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 461.64, ALogP 4.93, HBA 7, HBD 1, PSA 64.86, QED 0.48
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1)c1cccc(-c2cscn2)c1
InChIKey: DBTYFKHMIUGZMN-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 359.43, ALogP 2.43, HBA 5, HBD 2, PSA 88.16, QED 0.69
Compound (SMILES): Fc1ccc(-c2cccc3nc(-c4cncnc4)nc(NCc4ccccn4)c23)cc1
InChIKey: YAGQCFROEHNHFC-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 transfected in mouse LTK cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 408.44, ALogP 4.9, HBA 6, HBD 1, PSA 76.48, QED 0.45
Compound (SMILES): O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)c2)s1)c1cc(F)c(F)c(O)c1F
InChIKey: WHHDACZXNMFBDX-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 652.39, ALogP 7.23, HBA 6, HBD 2, PSA 92.7, QED 0.12
Compound (SMILES): CC(=O)c1cccc(C(=O)Nc2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@](C)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1
InChIKey: CZRAKZRYPDKNPT-KUFVUHJUSA-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 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 660.6, ALogP 7.44, HBA 7, HBD 1, PSA 80.34, QED 0.19
Compound (SMILES): C#CCN1CCC(/C=C\c2cccc(F)c2)CC1
InChIKey: NWGHDZJPSJYPKW-SREVYHEPSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human microsomal MAOA expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by amplex red reagent-based horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 68.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 243.32, ALogP 3.18, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Cc1cnc2cc(C(C)(F)F)ccc2c1N1CC[C@H](C(=O)N2CCn3c(nnc3C(F)(F)F)C2)[C@H](C)C1
InChIKey: CKAFJOPIUWKVSI-WBVHZDCISA-N
Target: 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNU6
Assay: Inhibition of CYP8B1 in human liver microsomes using 7alpha-hydroxy-4-cholesten-3-one as substrate preincubated followed by substrate addition in presence of NADPH and measured after 45 mins by ESI-MS analysis
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 522.52, ALogP 4.77, HBA 6, HBD 0, PSA 67.15, QED 0.46
Compound (SMILES): CCC[S+]([O-])CCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(F)cc2)c1C
InChIKey: IFQFTAVRFSFDFF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX-1 in mouse J774 cells assessed as inhibition of PEG2 production using arachidonic acid as substrate pretreated for 15 mins followed by substrate addition measured after 30 mins by radioimmuno assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.6, ALogP 4.7, HBA 4, HBD 0, PSA 62.13, QED 0.47
Compound (SMILES): COc1cc(CC(=O)c2ccc3c(c2O)C=CC(C)(C)O3)cc(OC)c1OC
InChIKey: OXAMLOIUZIXLFK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-geldanamycin binding to recombinant human full-length C-terminal His-tagged HSP90alpha N-terminal domain (1 to 732 residues) expressed in Escherichia coli after 1 hr by fluorescence polarization assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 384.43, ALogP 4.03, HBA 6, HBD 1, PSA 74.22, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)C2CC2)cc1NC(=O)c1ccc2c(c1)CCO2
InChIKey: KTHPFKWIUMENDI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged P38 alpha MAPK expressed in baculovirus infected Sf9 insect cells using p38 peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 336.39, ALogP 3.53, HBA 3, HBD 2, PSA 67.43, QED 0.9
Compound (SMILES): O=C(Nc1ccc2[nH]ccc2n1)c1ccc(Cl)c(Cl)c1
InChIKey: QAHBZSXHNUAECQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Sprague-Dawley rat liver MAO-A using p-tyramine as substrate preincubated for 15 mins and measured after 45 mins by resorufin-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.15, ALogP 4.12, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): CC(C)(C)c1ccc(N2C(=O)c3ccccc3[C@H](C(=O)O)[C@H]2c2ccc3c(c2)SCCS3)cc1Cl
InChIKey: IKKDTHSQPKJBRP-LOSJGSFVSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: H-cGAMP Filtration Binding Assay (HAQ STING): The ability of compounds to bind STING is quantified by their ability to compete with tritiated cGAMP ligand for human STING receptor membrane using a radioactive filter-binding assay. The binding assay employs STING receptor obtained from Trichoplusia ni (T. ni; Expression Systems, cat #94-002F, Expression Systems, Davis, Calif., USA) cell membranes overexpressing full-length HAQ STING prepared in-house and tritiated cGAMP ligand also purified in-house.
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 524.11, ALogP 7.41, HBA 4, HBD 1, PSA 57.61, QED 0.39
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3ccc(N)nc3)cc1C(Nc1nn(C)c3ccccc13)CC2
InChIKey: MUMNSNIYPROWMF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human recombinant BRD4 BD1 (44 to 168 residues) by fluorescence polarization assay
Measurement: Ki = 10641 nM (pChEMBL 4.96999979019165)
Descriptors: MW 436.52, ALogP 4.21, HBA 8, HBD 2, PSA 99.47, QED 0.44
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(SCC(O)CO)nc12
InChIKey: PUGYWDPWHGQJCY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/Cyclin-E1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured in presence of [gamma-33P]ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 450.57, ALogP 3.6, HBA 8, HBD 4, PSA 119.84, QED 0.23
Compound (SMILES): CC(=O)Nc1cccc(OC(=O)/C=C/c2cccc(Oc3ccccc3)c2)c1
InChIKey: JHWUQSJYZBIYMR-BUHFOSPRSA-N
Target: Lipoxygenase (SINGLE PROTEIN), Glycine max
UniProt: Q39829
Assay: Inhibition of soya bean LOX assessed as reduction in formation of 13-hydroperoxylinoleic acid using sodium linoleate as substrate
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 373.41, ALogP 5.06, HBA 4, HBD 1, PSA 64.63, QED 0.37
Compound (SMILES): Cc1cccc(N2CCN(C(=O)Nc3ccc(OS(N)(=O)=O)c(Cl)c3)CC2)c1C
InChIKey: BXLPXKFGERXDRH-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human JEG3 cell using [3H] E1S as substrate after 1 hr by scintillation spectrometry analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 438.94, ALogP 2.89, HBA 5, HBD 2, PSA 104.97, QED 0.76
Compound (SMILES): CC(C)NC[C@H](O)COc1ccccc1CCC(=O)NCCNC(=O)CCc1ccccc1OC[C@@H](O)CNC(C)C
InChIKey: DLWQCNIEYRGGDL-NSOVKSMOSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at beta2 adrenergic receptor (unknown origin) expressed in HEK293 cell assessed as inhibition of isoproterenol-induced cAMP production preincubated for 15 mins followed by isoproterenol addition and measured after 15 mins
Measurement: IC50 = 3.311 nM (pChEMBL 8.479999542236328)
Descriptors: MW 586.77, ALogP 1.96, HBA 8, HBD 6, PSA 141.18, QED 0.12
Compound (SMILES): CC(C(=O)Nc1ccc(-n2c3c(c4ncnc(N)c42)CCC3)cc1)c1ccccc1
InChIKey: LRJZQARIEAUSMB-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 397.48, ALogP 4.23, HBA 5, HBD 2, PSA 85.83, QED 0.54
Compound (SMILES): Cn1cccc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ncc(F)cc3F)CC2)c1=O
InChIKey: UEOQDLOWVJWSSX-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 465.46, ALogP 3.23, HBA 7, HBD 1, PSA 100.25, QED 0.62
Compound (SMILES): Cc1nc(N/N=C/c2ccc(O)cc2O)nc(N2CCOCC2)n1
InChIKey: FXTJYHYWPGRZJN-CXUHLZMHSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 330.35, ALogP 0.87, HBA 9, HBD 3, PSA 115.99, QED 0.56
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C
InChIKey: KNXLMOXBSWIDQA-UXBMOAHYSA-N
Target: Dickkopf-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94907
Assay: Inhibition of biotin-labeled human recombinant DKK1 assessed as reduction in DKK1 interaction with LRP-6/Fc incubated overnight by chemiluminescence based Alpha-screen assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 4632.17
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: AXHDTRLJDUVXJP-KSIMUTONSA-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 1705.92
Compound (SMILES): CC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(CCc3ccc(C(=O)NO)cc3)c2c(=O)n1-c1ccccc1
InChIKey: KYZLRDASIUNFBY-QHCPKHFHSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1125 residues) expressed in baculovirus infected insect cells using fluorogenic peptide p53 residues 379-382 (RHKK(Ac)AMC) as substrate measured after 1 to 2 hrs by fluorescence assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 575.63, ALogP 3.68, HBA 11, HBD 5, PSA 197.86, QED 0.13
Compound (SMILES): c1ccc2ncc(-c3ccc4ncncc4c3)cc2c1
InChIKey: BCDKNQLNLXQSJE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin) using phosphatidyl inositol as substrate after 30 to 60 mins in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 257.3, ALogP 3.85, HBA 3, HBD 0, PSA 38.67, QED 0.52
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(O)c(O)cc2Br)C1=O
InChIKey: XUCBEVXLKDEGCU-OQFOIZHKSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 330.16, ALogP 2.53, HBA 5, HBD 2, PSA 77.84, QED 0.61
Compound (SMILES): CSc1ccccc1[C@H]1CCCN1C(=O)C(=O)NCc1ccc2c(c1)[C@H]1C[C@@H](N2)[C@H](O)CO1
InChIKey: QNURHBKOBGDDTR-GXRSIYKFSA-N
Target: Peptidyl-prolyl cis-trans isomerase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08752
Assay: Displacement of fluorescein labelled cyclosporine A derivative from human recombinant CypD (30 to 207 residues) expressed in Escherichia coli cells incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 467.59, ALogP 3, HBA 6, HBD 3, PSA 90.9, QED 0.47
Compound (SMILES): Brc1ccc2c3ccc(Br)cc3n(CCc3nnn[nH]3)c2c1
InChIKey: GICNUWGVVDSUOL-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Activation of K2P2.1 (unknown origin) expressed in Xenopus oocytes assessed as effect on channel currents at -80 mV holding potential by two-electrode voltage clamp assay
Measurement: EC50 > 38500 nM (pChEMBL 4.414999961853027)
Descriptors: MW 421.1, ALogP 4.08, HBA 4, HBD 1, PSA 59.39, QED 0.54
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OCCO)nc2N1C1CCCC1
InChIKey: ZAJAQZFUONWQPQ-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant full length human His-tagged PLK1 expressed in baculovirus expression system using ser/thr 16 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 4.27 nM (pChEMBL 8.369999885559082)
Descriptors: MW 551.69, ALogP 2.92, HBA 9, HBD 3, PSA 123.16, QED 0.43
Compound (SMILES): CN(C)c1cccc(-c2ccc(NC(=O)Nc3ccc(Cl)cc3)s2)c1
InChIKey: AJHJQNKTWHOYQV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulator activity at human CB1 receptor expressed in CHO-RD-HGA16 cells co-expressing Galpha16 assessed as suppression of 100 nM CP55,940-induced calcium mobilization pre-incubated for 15 mins by Calcium 5 dye based FLIPR assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 371.89, ALogP 5.78, HBA 3, HBD 2, PSA 44.37, QED 0.61
Compound (SMILES): Nc1ncc2ccn(-c3ccnc(C#CC4(O)CCCC4)c3)c2n1
InChIKey: YSKINKFATIJMKM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant human N-terminal GST-tagged NIK (318 to 947 residues) expressed in baculovirus infected Sf9 cells using ultrapure ATP as substrate measured after 1 hr by ADP-glo assay
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 319.37, ALogP 2.05, HBA 6, HBD 2, PSA 89.85, QED 0.67
Compound (SMILES): C=CC(=O)N1CCN(c2ccc([N+](=O)[O-])c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1
InChIKey: NFOCQUAETSVAIY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed in baculovirus expression system in presence of 6 uM ATP by HTRF assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 471.47, ALogP 2.48, HBA 6, HBD 2, PSA 128.65, QED 0.25
Compound (SMILES): C[C@H](CS)C(=O)NCB(O)O
InChIKey: HXSZVYICUWXMQS-SCSAIBSYSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Bacteria
UniProt: P62593
Assay: Inhibition of bacterial N-terminal His-tagged TEV protease site linked TEM-1 (24 to 286 amino acids) expressed in Escherichia coli Transetta (DE3) preincubated for 10 mins followed by FC5 fluorescent substrate addition by fluorescence assay
Measurement: Ki = 40970 nM (pChEMBL 4.389999866485596)
Descriptors: MW 177.03
Compound (SMILES): COCCn1c(=O)n(CCc2ccccc2)c(=O)c2c(C)c(C(=O)N3CC(O)C3)sc21
InChIKey: DPGITMAUTQKSQY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2B adenosine receptor expressed in HEK293 cell membranes after 60 mins by radioligand displacement assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 443.53, ALogP 1.24, HBA 8, HBD 1, PSA 93.77, QED 0.59
Compound (SMILES): N#CC1=C(N)SC(N)=C(C#N)C1c1ccccc1
InChIKey: JAMKVNSBEKQPQS-UHFFFAOYSA-N
Target: Cullin-4A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13619
Assay: Inhibition of GST-tagged CUL4A/Rbxl ubiquitin ligase activity (unknown origin) assessed as reduction in reconstituted DDB1 ubiquitination in presence of ubiquitin, El, E2 and DDB1 incubated for 1 hr by Western blotting analysis
Measurement: IC50 = 5040 nM (pChEMBL 5.300000190734863)
Descriptors: MW 254.32, ALogP 1.9, HBA 5, HBD 2, PSA 99.62, QED 0.8
Compound (SMILES): O=C(c1ccc(-c2ccccc2)o1)N1CCN(Cc2ccc(OC3CCNCC3)c(Cl)c2)CC1
InChIKey: KNGKMDYIAHOGSZ-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of Eu-labelled UT2 from recombinant human UT2 receptor expressed in HEK293 cell membranes preincubated for 10 mins followed by Eu-labelled UT2 addition and measured after 90 mins by TRF assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 480.01, ALogP 4.69, HBA 5, HBD 1, PSA 57.95, QED 0.56
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)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)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)N[C@@H](CCCNC(=N)N)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
InChIKey: VZKUZNODWUCRTM-LKMFUSOOSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 2550.95
Compound (SMILES): C#CCN(Cc1ccc(Br)cc1)Cc1ccc(Br)cc1
InChIKey: FGSUJMHBJHABRE-UHFFFAOYSA-N
Target: Pyrroline-5-carboxylate reductase 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P32322
Assay: Inhibition of 6x-His-tagged and SUMO tagged human PYCR1 expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in NADH oxidation incubated for 1 hr
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 393.12, ALogP 4.85, HBA 1, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): Cc1c(C(=O)N2CCOCC2)oc2c1-c1nn(CC(=O)NC3CCCCC3C)cc1CC2
InChIKey: MYQASAHYBCFGLD-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 440.54, ALogP 2.72, HBA 6, HBD 1, PSA 89.6, QED 0.79
Compound (SMILES): CCN(CC)CCCNc1nc(/C=C/c2ccc(OC)cc2)nc2cc(Cl)ccc12
InChIKey: IHFBOYQIZKCKRI-NTEUORMPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 10630 nM (pChEMBL 4.96999979019165)
Descriptors: MW 424.98, ALogP 5.61, HBA 5, HBD 1, PSA 50.28, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)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](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: TWMFVXVXVQITRB-GLUALZKSSA-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 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 1845.06
Compound (SMILES): Clc1ccc(N2CCN(CCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)c(Cl)c1
InChIKey: BJWFCJGIOUDICA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]-5-dopamine reuptake in human DAT expressed in HEK293 cells by liquid scintillation counting method
Measurement: IC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 507.47, ALogP 5.37, HBA 6, HBD 0, PSA 50.08, QED 0.32
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CCC3(CCOCC3)C2)CC1
InChIKey: OOOQRTKEXJOOQK-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of PLA2G7 derived from human PC3 cell lysates preincubated for 30 mins followed by JW912 addition after 30 mins by gel-based ABPP assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 577.49, ALogP 5.46, HBA 5, HBD 0, PSA 45.25, QED 0.45
Compound (SMILES): COc1cc2nccc(Oc3ccc(NS(=O)(=O)c4ccccc4)c(F)c3)c2cc1OC
InChIKey: HSQKIZVXJIIOOT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) phosphorylation after 1 hr by ELISA
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 454.48, ALogP 4.98, HBA 6, HBD 1, PSA 86.75, QED 0.42
Compound (SMILES): CCc1cc(NC(=O)N2CC=C(c3cnc(Nc4cc(N5CCN(CC)CC5)nc(C)n4)s3)CC2)no1
InChIKey: XOSHNFWHVQJBGN-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant human N-terminal 6x-His-tagged c-KIT (547 to 935 residues)/(694 to 753 residues deletion) expressed in baculovirus infected Sf9 insect cells assessed as decrease in poly (Glu,Tyr) 4:1 phosphorylation measured after 150 mins in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 523.67, ALogP 4, HBA 10, HBD 2, PSA 115.55, QED 0.47
Compound (SMILES): COc1ccc(/C=C2\NC(=O)N(CCCN3CCN(c4cccc(Cl)c4Cl)CC3)C2=O)cc1OC1CCCC1
InChIKey: UBFFPTOHRJBROW-NKFKGCMQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cells incubated for 60 mins by microbeta2 scintillation counter
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 573.52, ALogP 5.43, HBA 6, HBD 1, PSA 74.35, QED 0.32
Compound (SMILES): C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1
InChIKey: PLWUHRVBTOATQZ-SFHVURJKSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP bound recombinant human His-tagged KRAS G12C/C118A mutant (1 to 169 residues) assessed as reduction in SOS1-mediated GDP/GTP nucleotide exchange by measuring the disruption between GDP-bound recombinant His-tagged KRAS G12C/C118A (1 to 169 residues) and Ras binding domain of GST-tagged c-RAF (1 to 149 residues) preincubated for 5 mins followed by SOS1 and GTP addition and further incubated for 30 mins by AlphaLISA assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 562.05, ALogP 5.29, HBA 7, HBD 1, PSA 91.56, QED 0.33
Compound (SMILES): O=C(O)[C@H]1CNC[C@@H](CN/N=C/c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)C1
InChIKey: SXAHEDLFNDVVMN-WORATJAXSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of NO711 binding to mouse GAT1 expressed in HEK293 cell membranes assessed as residual binding preincubated for 4 hrs followed by NO711 addition and measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: Ki = 1479.11 nM (pChEMBL 5.829999923706055)
Descriptors: MW 406.83, ALogP 2.74, HBA 7, HBD 3, PSA 130, QED 0.37
Compound (SMILES): O=C(c1c(O)cc(Cl)cc1F)N1CCC2(CCC2)C1
InChIKey: PZTBKANCMGMLDD-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of TNAS binding to human sepiapterin reductase by 19F-NMR spectra analysis
Measurement: IC50 = 7720 nM (pChEMBL 5.110000133514404)
Descriptors: MW 283.73, ALogP 3.2, HBA 2, HBD 1, PSA 40.54, QED 0.86