lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)N1CCN2c3c(cnc4cc(-c5c(C)ccc6[nH]ncc56)c(Cl)cc34)OC[C@H]2C1
InChIKey: WVMYEIUNCJOMQJ-OAHLLOKOSA-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 = 1381 nM (pChEMBL 5.860000133514404)
Descriptors: MW 459.94, ALogP 4.34, HBA 5, HBD 1, PSA 74.35, QED 0.45
Compound (SMILES): CN1CCN(c2nc(N)nc(CC3CCCCC3)n2)CC1
InChIKey: XDVBCPKSVWBVSR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist activity at muscarinic M3 receptor in guinea-pig ileum assessed as inhibition of carbachol-induced contractions after 15 mins
Measurement: Kd = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 290.42, ALogP 1.33, HBA 6, HBD 1, PSA 71.17, QED 0.91
Compound (SMILES): COc1cc(/C=C2\S/C(=N\c3ccccc3)N(CC(=O)O)C2=O)ccc1OCc1ccccc1
InChIKey: NDZZSTHGLWHOQA-WTTGCPTKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human full-length GST-fused PTP1B expressed in bacterial expression system using pNPP as substrate
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 474.54, ALogP 4.96, HBA 6, HBD 1, PSA 88.43, QED 0.46
Compound (SMILES): COc1ccccc1OCC(=O)Nc1cccnc1
InChIKey: KTNSPBLTPMWGIY-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of His6-tagged NOTUM purified from human HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 170000 nM (pChEMBL 3.7699999809265137)
Descriptors: MW 258.28, ALogP 2.11, HBA 4, HBD 1, PSA 60.45, QED 0.89
Compound (SMILES): CCOC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1ccccc1NC(=O)C(F)(F)F)c1cc(Br)ccc1O2
InChIKey: MGHNUCURWILBOX-IBGZPJMESA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma/LPS stimulated human PBMC assessed as reduction in kynurenine production after 48 hrs by RapidFire MS assay
Measurement: IC50 = 36.3 nM (pChEMBL 7.440000057220459)
Descriptors: MW 584.39, ALogP 5.19, HBA 5, HBD 2, PSA 96.97, QED 0.52
Compound (SMILES): COC(=O)C[S+]([O-])c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1
InChIKey: ULGOGZCXNCXQOQ-BPNQMYTISA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 462.96, ALogP 2.88, HBA 6, HBD 2, PSA 103.62, QED 0.41
Compound (SMILES): CO[C@H]1CC2=C3[C@H](C)C[C@@H]([C@@H](O)C(C)(C)O)O[C@H]3C[C@]2(C)[C@@]2(C)CC[C@H]3C(C)(C)C(=O)CC[C@]3(C)[C@H]12
InChIKey: VZRVZTUXWXWINB-NWRBOSGGSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of FXR (unknown origin) transfected in HepG2 cells co-expressing pBSEP/pGL4.74 incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 14380 nM (pChEMBL 4.840000152587891)
Descriptors: MW 502.74, ALogP 5.47, HBA 5, HBD 2, PSA 75.99, QED 0.5
Compound (SMILES): Cn1cc(CN2CCC(c3cnn(-c4nccc5c(=O)[nH]cnc45)c3)CC2)cn1
InChIKey: JJUBVVYZQHPFMF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of N-terminal GST-tagged recombinant human KDM4B (1 to 500 residues) expressed in baculovirus infected Sf9 insect cells assessed as decrease in demethylation of substrate using peptide (ARTKQTARK(Me3)STGGKAPRKQLA-GGKbiotin) as substrate and 2OG as cosubstrate pre-incubated for 10 mins before substrate addition followed by centrifugation for 1 min and measured after 20 mins by AlphaScreen assay
Measurement: IC50 = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 390.45, ALogP 1.62, HBA 8, HBD 1, PSA 97.52, QED 0.57
Compound (SMILES): O=C(NCCc1cc(C(=O)NO)no1)c1cccc(-c2ccccc2)c1
InChIKey: WJTIJZGSCAJHKB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length C-terminal His/FLAG tagged human HDAC1 (1 to 482 residues) expressed in baculovirus infected sf9 insect cells using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and further incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 351.36, ALogP 2.43, HBA 5, HBD 3, PSA 104.46, QED 0.47
Compound (SMILES): Cl.NCc1cc(Oc2cccc3c2ccn3Cc2ccccc2)ncn1
InChIKey: QKXSVSBTRBPUGG-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 330.39, ALogP 3.73, HBA 5, HBD 1, PSA 65.96, QED 0.61
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](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C)[C@@H](C)O
InChIKey: QPPXLNXZUQAPGL-WZDVQYLFSA-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 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 1785.05
Compound (SMILES): O=C(c1c(O)cc(Cl)cc1Cl)N1CCc2ccccc2C1
InChIKey: YHUQGYYXVWYZPC-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 322.19, ALogP 3.9, HBA 2, HBD 1, PSA 40.54, QED 0.86
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@@](C)(Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCCC(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: LAIYSGZLCZNUFF-GVCQATRHSA-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 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 1827.13
Compound (SMILES): CCN1CCN(c2ccc3c(c2)oc(=O)n3C(=O)NCCCCc2ccccc2)CC1
InChIKey: ZMXGDZLUFFFOLR-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human acid ceramidase expressed in HEK293 cells using Rbm14-12 as substrate preincubated for 10 mins followed by substrate addition and measured after 3 hrs by fluorescence assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 422.53, ALogP 3.32, HBA 6, HBD 1, PSA 70.72, QED 0.59
Compound (SMILES): Cc1cccc(Cn2nc(C)c3c(NC(=O)c4csc5c(N)ncnc45)cccc32)n1
InChIKey: KZVIZFHCMVWFNT-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Antagonist activity at recombinant human N-terminal His6-tagged FMS (538 to end residues) expressed in baculovirus infected Sf21 insect cells using IGF-R1tide as substrate in presence of [gamma-33P]-ATP or [gamma-32P]-ATP
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 429.51, ALogP 3.94, HBA 8, HBD 2, PSA 111.61, QED 0.45
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1NC(=O)Cc1ccc(C(F)(F)F)nn1
InChIKey: XREMWMKKVDOJQS-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 483.45, ALogP 3.49, HBA 8, HBD 2, PSA 120.84, QED 0.45
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5cccnc5)cc4)c12)CCC3
InChIKey: JYKIVYDYXAHRRV-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 384.44, ALogP 3.07, HBA 6, HBD 2, PSA 98.72, QED 0.56
Compound (SMILES): Cc1ccc(C)n1-c1ncccc1C(=O)NS(C)(=O)=O
InChIKey: CNRAHCRDQNBUAQ-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.35, ALogP 1.18, HBA 5, HBD 1, PSA 81.06, QED 0.92
Compound (SMILES): CC(C)(Nc1nc(-c2ccncc2Cl)nc2cnccc12)C(F)(F)F
InChIKey: GPKFECYSQTWZCI-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 367.76, ALogP 4.49, HBA 5, HBD 1, PSA 63.59, QED 0.74
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)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](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: CKIUEVKNYNRCFO-BALDRSJZSA-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 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 1653.92
Compound (SMILES): COCCN(C)C(=O)[C@H]1CC[C@H](c2cc3c(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)nc(C)nc3cc2OC)CC1
InChIKey: VDMQSRPDPGVLGR-MISYRCLQSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 573.66, ALogP 6.1, HBA 7, HBD 2, PSA 102.6, QED 0.3
Compound (SMILES): CCN(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)nc1
InChIKey: LJSVNIIDJZHSGQ-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 < 10 nM (pChEMBL 8)
Descriptors: MW 438.51, ALogP 1.71, HBA 7, HBD 2, PSA 131.17, QED 0.62
Compound (SMILES): Cc1c(C(=O)N2CCN(c3ncc(-c4ccc(F)cc4)o3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: KXFSIBNDNICFDT-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 488.48, ALogP 2.27, HBA 9, HBD 1, PSA 117.56, QED 0.41
Compound (SMILES): Cl.NCc1ccc(-n2c(-c3cccnc3N)nc3ccc(-c4ccccc4)nc32)cc1
InChIKey: UAUMLXOVAOBIIT-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of full length unphosphorylated AKT1 (1 to 480 residues) (unknown origin) expressed in baculovirus infected Sf9 insect cells using biotin-GRPRTSSFAEG as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 392.47, ALogP 4.19, HBA 6, HBD 2, PSA 95.64, QED 0.48
Compound (SMILES): CC(C)C[C@@H](NC(=O)O[C@H](CCC(=O)O)C(=O)O)C(=O)O
InChIKey: WQDZXAWSGIQGKR-HTQZYQBOSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of N-terminally tagged human recombinant GCP2 (44 to 750 residues) extracellular domain expressed in Drosophila melanogaster S2 cells preincubated for 20 mins followed by [3H]-NAAG addition and measured after 20 mins by liquid scintillation counting assay
Measurement: IC50 = 8530 nM (pChEMBL 5.070000171661377)
Descriptors: MW 305.28, ALogP 0.53, HBA 5, HBD 4, PSA 150.23, QED 0.48
Compound (SMILES): COc1ccc2c(c1OC)-c1ccc(Br)c3c1[C@H](C2)N(C)CC3
InChIKey: QCXMWEJEZDJYLD-HNNXBMFYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at C-terminal RLuc8-fused D1R (unknown origin) transfected in human HEK293T cells co-expressing N-terminal Venus-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment measured after 5 mins in presence of coelenterazine H by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.28, ALogP 4.22, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): CC(=O)NCSC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)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)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1csc2ccccc12)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](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NCCS)C(C)(C)C)C(C)C
InChIKey: FIEJZBBJFUAWMF-LKWGDNCUSA-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 = 157.63 nM (pChEMBL 6.800000190734863)
Descriptors: MW 2611.19
Compound (SMILES): Cc1nn(-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)c2cccc(-c3cnc4ccccc4c3)c12
InChIKey: AXCOYFUJIGDTOH-AFARHQOCSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of biotin-labeled geldanamycin from His-tagged HSP90alpha NTD (unknown origin) preincubated for 2 hrs followed by biotin-labeled geldanamycin addition and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 491.6, ALogP 5.36, HBA 6, HBD 3, PSA 106.06, QED 0.31
Compound (SMILES): Brc1ccc(Nc2ncnc3sc4c(c23)CCN(Cc2ccccc2)C4)cc1
InChIKey: HECPMBLTPWOSCD-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human MNK1 using CREBtide substrate by gamma-[32P]-ATP competitive inhibition assay
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 451.39, ALogP 5.76, HBA 5, HBD 1, PSA 41.05, QED 0.43
Compound (SMILES): NCc1cccc2c(-c3cccc(C(N)=S)c3)c[nH]c12
InChIKey: AROOVPVEYNAEBD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 281.38, ALogP 2.93, HBA 2, HBD 3, PSA 67.83, QED 0.65
Compound (SMILES): CC(C)c1nn(-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)c2nccc(-n3cnc(-c4ccoc4)c3)c12
InChIKey: LVORWQJQVXJYNE-XUTJKUGGSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of biotin-labeled geldanamycin from His-tagged HSP90alpha NTD (unknown origin) preincubated for 2 hrs followed by biotin-labeled geldanamycin addition and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 525.61, ALogP 4.8, HBA 9, HBD 3, PSA 137.02, QED 0.28
Compound (SMILES): O=C1C(N[C@H](Cc2ccccc2)C(=O)Nc2ccccc2Br)=C/C(=N/O)c2ccccc21
InChIKey: ADBKJTBBPTWYPX-WEHFJGPMSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 using L-tryptophan as substrate incubated under dark conditions measured after 60 mins by fluorescence microplate reader assay
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 490.36, ALogP 4.55, HBA 5, HBD 3, PSA 90.79, QED 0.35
Compound (SMILES): Oc1cccc(-c2nnc3ccc(-c4ccoc4)cn23)c1
InChIKey: LEPWESHXAZZZPV-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 = 15610 nM (pChEMBL 4.809999942779541)
Descriptors: MW 277.28, ALogP 3.36, HBA 5, HBD 1, PSA 63.56, QED 0.61
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CCN1CCc2ccccc2C1
InChIKey: JFYMYKHSDMIJPH-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells pretreated for 15 mins followed by substrate and [3H]-SAM addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 31620 nM (pChEMBL 4.5)
Descriptors: MW 338.41, ALogP 2.86, HBA 4, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): COc1ccc(C(=O)N2CCC(n3cncc3-c3ccc(OS(=O)(=O)c4cccc5cnccc45)cc3)CC2)cc1
InChIKey: PTDKDGSKFGXJBG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced EtBr uptake measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 568.66, ALogP 5.35, HBA 8, HBD 0, PSA 103.62, QED 0.24
Compound (SMILES): COC(=O)C(C)(C)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)c(Cl)c(C)nc3n2C)cc1
InChIKey: HYAOBPBPNGKETH-GFCCVEGCSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 526.44, ALogP 4.4, HBA 7, HBD 1, PSA 107.36, QED 0.48
Compound (SMILES): CC(=O)SCC(CSC(C)=O)C(=O)Nc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c(C#N)cnc2cc1OC[C@H](O)CO
InChIKey: LHJVOUDPKROHFZ-AREMUKBSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to human partial length EGFR L858R mutant (R669 to V1011 residues) expressed in bacterial expression system under full equilibrating condition by scanKINETIC assay
Measurement: Kd = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 727.24, ALogP 6.07, HBA 12, HBD 4, PSA 170.87, QED 0.11
Compound (SMILES): COC(=O)CCCCCn1c2cc(OC)ccc2c2ccnc(C)c21
InChIKey: AZCAKTVAQNDAPW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by FRET-based Lantha-screen Eu kinase binding assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 340.42, ALogP 4.24, HBA 5, HBD 0, PSA 53.35, QED 0.48
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cncnc3s1)CCNC2
InChIKey: TVGYQXFKNGLCOD-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 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 418.55, ALogP 2.03, HBA 9, HBD 3, PSA 101.06, QED 0.48
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C(C)c3ccc4c(c3)COB4O)S(C)(=O)=O)c(C3CC3)cc12
InChIKey: CBCGDDWZVGSJDX-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b wild-type NS5B RNA dependent RNA polymerase infected in human HuH7 Lunet replicon cells assessed as reduction in viral replication after 48 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 562.43
Compound (SMILES): Cl.Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(N2CCNCC2)cc1)c1ccccc1
InChIKey: MHJROKGEBXKHJA-YOYNBWDYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Binding affinity to ERRalpha (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.55, ALogP 4.53, HBA 4, HBD 3, PSA 55.73, QED 0.5
Compound (SMILES): CC(C)Nc1nc(COCCN(C)C)c(C#N)nc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: NOMQPSGUNOBQOM-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Antagonist activity at GPR6 (unknown origin) expressed in CHOK1 cells assessed as reduction in cAMP accumulation incubated for 45 mins and measured after 10 mins by Eu-cAMP tracer-based HTRF assay
Measurement: EC50 = 62500 nM (pChEMBL 4.199999809265137)
Descriptors: MW 474.56, ALogP 3.57, HBA 8, HBD 1, PSA 86.54, QED 0.52
Compound (SMILES): O=C(O)c1ccccc1-n1c(Br)ccc1C(F)(F)F
InChIKey: NBXFHRFPPPEHJM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 334.09, ALogP 3.96, HBA 2, HBD 1, PSA 42.23, QED 0.9
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2F)c2cc([C@]3(O)CC[C@H](O)CC3)ccc2n1
InChIKey: JBJQVINNHLYPLR-DBOTXTLRSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 463.48, ALogP 5.39, HBA 5, HBD 3, PSA 78.27, QED 0.45
Compound (SMILES): C=CC(=O)NCC(=O)N1CCN(c2ccc(C(F)(F)F)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1
InChIKey: NYTXQRHJIKPXKY-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: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 551.53, ALogP 2.7, HBA 5, HBD 3, PSA 114.61, QED 0.32
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1cnccn1)c1ccccc1)C(=O)C(F)(F)C(=O)NCC(F)(F)F
InChIKey: SLVYXCYYWSSTFN-XWGVYQGASA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic-PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 697.06, ALogP 3.35, HBA 7, HBD 4, PSA 159.25, QED 0.15
Compound (SMILES): N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3C[C@H](O)CN3)cc2)cc1
InChIKey: KWPRPAMWUBNTIJ-UFYCRDLUSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of recombinant human DPPI using H-Gly-Arg-AFC as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 360.42, ALogP 1.5, HBA 5, HBD 3, PSA 108.94, QED 0.75
Compound (SMILES): CC[C@@H](C(=O)N(C)C)N(c1cc(C#CC(C)(C)C)sc1C(=O)O)C(=O)[C@H]1CC[C@H](C)CC1
InChIKey: JWIBANYZPONULW-LNLFQRSKSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Allosteric inhibition of HCV genotype 1b NS5A infected in human l389lucubi- neo/NS3-375.1-containing Huh7ET cells assessed as RNA replication/translation after 4 days by luciferase reporter gene assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 460.64, ALogP 4.87, HBA 4, HBD 1, PSA 77.92, QED 0.61
Compound (SMILES): Cc1noc(C)c1CSCC(=O)N1CCN(c2ccccc2F)CC1
InChIKey: JSXBFJSTDXQCOA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human C4-2-PSA-rl cells incubated for 24 hrs in presence of androgen R1881 by dual-glo luciferase reporter gene assay
Measurement: EC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 363.46, ALogP 3.01, HBA 5, HBD 0, PSA 49.58, QED 0.82
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)COCCOCCN)P(=O)(O)C[C@@H](CCc1ccccc1)C(=O)O
InChIKey: XPIPNUJNPAGORG-XRODADMRSA-N
Target: Carboxypeptidase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P48052
Assay: Inhibition of human CPA2 using AAFP as substrate preincubated for 45 mins to 2 hrs measured at 30 sec intervals for 15 mins by UV/vis-spectrophotometry
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 593.61, ALogP 1.48, HBA 8, HBD 6, PSA 197.51, QED 0.1
Compound (SMILES): CC(C1=Nc2ccccc2S(=O)(=O)N1c1ccccc1)n1cnc2c(N)ncnc21
InChIKey: LBIWHPFCTHZQKZ-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of His-tagged recombinant human PI3K p110delta/p85alpha using lipid substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 419.47, ALogP 2.91, HBA 8, HBD 1, PSA 119.36, QED 0.55
Compound (SMILES): N#Cc1cccc(C2=NCCN2)c1
InChIKey: HUUKMKTVSXPIFR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in insect cell microsomes using kynuramine as substrate preincubated with substrate for 30 mins followed by enzyme addition and measured after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 171.2, ALogP 0.91, HBA 3, HBD 1, PSA 48.18, QED 0.68
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)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](CCCNC(=N)N)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)NC1=O
InChIKey: PAHMMFRWWXIRMX-NMLBRUEXSA-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 2907.43
Compound (SMILES): COc1ccc(C(O)(c2ccccc2)c2nc3ccc(C)cc3n2C)cn1
InChIKey: UEZQKTRJFABWTQ-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 359.43, ALogP 3.57, HBA 5, HBD 1, PSA 60.17, QED 0.61
Compound (SMILES): COc1cc(CC(=O)Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)cc(OC)c1OC
InChIKey: UXMOTLPQGDBXOT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) using ATF-2 as substrate after 1 hr by ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 508.58, ALogP 5.21, HBA 7, HBD 2, PSA 98.36, QED 0.3
Compound (SMILES): COc1ccc(-c2cc(C(N)=O)nc3cc(CN4CCOCC4)sc23)cc1
InChIKey: VAGJZHYRXRYBBV-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 = 2512 nM (pChEMBL 5.599999904632568)
Descriptors: MW 383.47, ALogP 2.9, HBA 6, HBD 1, PSA 77.68, QED 0.73
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C(C)(C)C)C4)c3c2)cc1NS(C)(=O)=O
InChIKey: FSWRVDCJZOTPMV-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) using lipid substrate measured after 40 mins in presence of ATP by Kinase-Glo plus reagent based luminescence assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 498.61, ALogP 3.13, HBA 8, HBD 2, PSA 126.41, QED 0.53
Compound (SMILES): O=C1CC(O)(C(F)(F)F)c2c(C3CCN(c4ncc(-c5ccccc5)s4)CC3)n[nH]c2N1
InChIKey: HUQQOALYKBWWCQ-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 463.49, ALogP 4.01, HBA 6, HBD 3, PSA 94.14, QED 0.55
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc2nnn(C)c2c1
InChIKey: OBCLEBRRPCDSPM-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of His6-tagged NOTUM purified from human HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 296.33, ALogP 2.29, HBA 5, HBD 1, PSA 69.04, QED 0.8
Compound (SMILES): Cc1ccc(Oc2ccc(-c3cnc(-c4cc(O)c(O)c(Br)c4Br)o3)cc2)cc1
InChIKey: RWNXHFJDYZGYKR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of LAR (unknown origin)
Measurement: IC50 > 38900 nM (pChEMBL 4.409999847412109)
Descriptors: MW 517.17, ALogP 7.05, HBA 5, HBD 2, PSA 75.72, QED 0.28
Compound (SMILES): O=C(O)c1cc(NCc2ccc(OCc3ccc(F)cc3)cc2)ccc1F
InChIKey: KCVLTOIVFQOUNB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in nonhuman mammalian cells assessed as increase in receptor transcriptional activity incubated for 22 to 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 369.37, ALogP 4.85, HBA 3, HBD 2, PSA 58.56, QED 0.62
Compound (SMILES): C[C@H]1CC[C@@H](c2cn(C)c3cc(C(=O)NS(=O)(=O)C4CC4)ccc23)C1
InChIKey: LSTKSEATDGHIEL-QWHCGFSZSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 at -60 mV holding potential by cell-based IonWorks barracuda automated electrophysiology method
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 360.48, ALogP 3.3, HBA 4, HBD 1, PSA 68.17, QED 0.91
Compound (SMILES): Cl.N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4cccc(F)c4F)C(=O)[C@H]3[C@@H]3CCCN32)cc1
InChIKey: BCZGWDMLTMVZNZ-CMPKFCAVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 424.45, ALogP 2.57, HBA 4, HBD 2, PSA 90.49, QED 0.45
Compound (SMILES): O=C(Nc1nc(-c2ccc(O)cc2)c(Cc2ccccc2)s1)c1cc(O)c(O)c(O)c1
InChIKey: STRUGCOEAJDULA-UHFFFAOYSA-N
Target: Phospholipid transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P55058
Assay: Inhibition of PLTP in plasma (unknown origin) assessed as reduction in phospholipid transfer from phospholipid liposome to HDL measured after 1 hr
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 434.47, ALogP 4.48, HBA 7, HBD 5, PSA 122.91, QED 0.3
Compound (SMILES): Cc1nc2ccc(-c3c(C)[nH]c4c(-c5ccccc5)c(-c5ccccc5)nn4c3=O)cc2cc1O
InChIKey: WZBXRVQUKXJJRJ-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 458.52, ALogP 5.89, HBA 5, HBD 2, PSA 83.28, QED 0.35
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3)c([N+](=O)[O-])cnc2cc1OCCCN(C)Cc1ccccc1
InChIKey: XROQYDFRMMFXOS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 17450 nM (pChEMBL 4.760000228881836)
Descriptors: MW 506.99, ALogP 6.45, HBA 7, HBD 1, PSA 89.76, QED 0.14
Compound (SMILES): Cc1cc(C(=O)c2ccc3c(ccn3-c3ccc(C(=O)O)cc3)c2)c([N+](=O)[O-])cc1C
InChIKey: XCPAMUSDZVTBEJ-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin) using biotinylated histone H3 (1 to 21 residues) as substrate measured after 90 mins in presence of Acetyl CoA by AlphaLISA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.42, ALogP 5.08, HBA 5, HBD 1, PSA 102.44, QED 0.28
Compound (SMILES): Cc1c(C(=O)N[C@@H](C)c2cccc(C(F)(F)F)c2F)cnn1-c1ccc(Cl)cc1
InChIKey: WIOXCUDZMUVDLA-NSHDSACASA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha-induced calcium flux by Fluo-4 NW or Calcium 4 dye based FLIPR TETRA assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 425.81, ALogP 5.48, HBA 3, HBD 1, PSA 46.92, QED 0.56
Compound (SMILES): COc1cc(OC)c(-c2nc3cc(N4CCN(C(=O)OC(C)(C)C)CC4)ccn3c2Br)cc1Cl
InChIKey: KILGSCOFGYZZNU-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 = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 551.87, ALogP 5.49, HBA 7, HBD 0, PSA 68.54, QED 0.43
Compound (SMILES): c1cnc2c(Nc3ccc4c(C5CC5)nsc4c3)n[nH]c2c1
InChIKey: KORQLNIAJHVCSJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization preincubated for 142 secs followed by EC20 glutamate addition and subsequent EC80 glutamate addition after 147 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 307.38, ALogP 4.19, HBA 5, HBD 2, PSA 66.49, QED 0.6
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3Cl)c3c2CCS(=O)(=O)O3)cc1
InChIKey: KDBPSMFJVTWLGA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 390.85, ALogP 3.47, HBA 6, HBD 0, PSA 70.42, QED 0.64
Compound (SMILES): CCCCCn1c(=O)oc2cc(C(=O)C3CCCCC3)ccc21
InChIKey: UOLGZPLNZZHWMB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by beta-counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 315.41, ALogP 4.55, HBA 4, HBD 0, PSA 52.21, QED 0.58
Compound (SMILES): Cc1cc(N)nc2sc(C(=O)NCCc3ccc(N4CCNCC4)cc3)c(N)c12
InChIKey: AJFDZWXJBDXDNT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 410.55, ALogP 2.15, HBA 7, HBD 4, PSA 109.3, QED 0.51
Compound (SMILES): O=C(c1cnn(-c2nn3cccc3c(=O)[nH]2)c1)N1CCC2(CC1)CC2
InChIKey: NOGJLJRPBPSZKZ-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 = 1 nM (pChEMBL 9)
Descriptors: MW 338.37, ALogP 1.22, HBA 6, HBD 1, PSA 88.29, QED 0.76
Compound (SMILES): COc1ncc(-c2ccc3c(c2)N(c2ccc(C)cc2)C(=O)CO3)cc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: VSSMIYHJVDZVQW-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kalpha (1 to 1068 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 519.55, ALogP 5.06, HBA 6, HBD 1, PSA 97.83, QED 0.38
Compound (SMILES): Cc1cnc(NCc2ccnn2-c2nnc(N3CCC(C(=O)NC4CCCCC4C)CC3)s2)cn1
InChIKey: XCPCXJRSRKPYJT-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated with cells followed by SAG addition measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 495.66, ALogP 3.35, HBA 10, HBD 2, PSA 113.75, QED 0.51
Compound (SMILES): Cc1c(C(=O)N2CCC(c3nc(-c4ccccn4)cs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: GTHMPINSCSBMGC-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 = 1 nM (pChEMBL 9)
Descriptors: MW 486.56, ALogP 3.06, HBA 9, HBD 1, PSA 114.07, QED 0.42
Compound (SMILES): CN1CCOc2c1cnn1c(-c3ccc4cccc(NCC5CCOCC5)c4n3)nnc21
InChIKey: DVANQYCQWXMWPM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of His tagged human recombinant PIM1 using PIM tide (ARKRRRHPSGPPTA) as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 431.5, ALogP 3.01, HBA 9, HBD 1, PSA 89.7, QED 0.53
Compound (SMILES): COc1ncc(-c2nc(C(=O)NC(=N)N)c(N)nc2N)cn1
InChIKey: XFGYFQDKMRBURI-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human kidney uPA using fluorogenic Z-Pyr-Gly-Arg-MCA as substrate measured after 15 mins by fluorometric analysis
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 303.29, ALogP -1.27, HBA 9, HBD 5, PSA 191.8, QED 0.34
Compound (SMILES): CC(C)(C)CNc1nccc(NC2CCNCC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: YCZAUAWPFJPAIT-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of 40 nM [3H]-histamine from human H4R expressed in Sf9 cell membranes co-expressing Gia2 and beta1gamma2 by competition binding assay
Measurement: Ki = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 263.39, ALogP 2.1, HBA 5, HBD 3, PSA 61.87, QED 0.78
Compound (SMILES): O=c1oc2ccccc2c2nn(CN3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)cc12
InChIKey: JYVIERAMBICZRE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using diC8-PI(4,5)P2 as substrate incubated for 3 hrs in presence of ATP by fluorescence polarization assay
Measurement: IC50 = 8910 nM (pChEMBL 5.050000190734863)
Descriptors: MW 442.47, ALogP 2.25, HBA 7, HBD 0, PSA 88.65, QED 0.45
Compound (SMILES): O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccc(C(F)(F)F)cc32)cc1
InChIKey: LDANZSVZHVZFQZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human full-length recombinant HDAC1 expressed in baculovirus infected Sf9 insect cells using fluorogenic peptide RHKKAc as substrate after 2 hrs
Measurement: IC50 = 8021 nM (pChEMBL 5.099999904632568)
Descriptors: MW 483.45, ALogP 3.59, HBA 6, HBD 2, PSA 93.33, QED 0.32
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(C(F)(F)F)nc3)c(Oc3cccc(Cl)c3)cnc21
InChIKey: CKLYQGCLFSNGFD-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) expressed in HEK293/TREx cells assessed as reduction in intracellular calcium level measured for 3 mins by fluo4 dye-based fluorescence assay
Measurement: IC50 >= 14 nM (pChEMBL 7.854000091552734)
Descriptors: MW 520.9, ALogP 3.93, HBA 8, HBD 1, PSA 99.24, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)CC(CCO)c2nnc(CCCC(C)C)n2C2CC2)c(C)c1
InChIKey: JNGZDUVXOISEOK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human GAL4-fused RORgamma LBD transcriptional activity expressed in CHOK1 cells after 2 days by luciferase reporter gene assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 412.58, ALogP 4.7, HBA 5, HBD 2, PSA 80.04, QED 0.56
Compound (SMILES): COc1ccc(C[C@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](Cc2ccccc2)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)cc1
InChIKey: BMGARJFJTRPMRG-PEFUXEICSA-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 = 5.14 nM (pChEMBL 8.289999961853027)
Descriptors: MW 2388.76
Compound (SMILES): O=C(O)/C=C/c1ccc(/C(=C(\c2ccccc2)C2CCC2)c2ccc(-c3cncs3)cc2)cc1
InChIKey: AQXUYAJUSGOWMZ-GLDINAPMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal-stripped FBS incubated for 4 hrs by IRDye 800CW/DRAQ5 dye based in-cell Western assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 463.6, ALogP 7.67, HBA 3, HBD 1, PSA 50.19, QED 0.23
Compound (SMILES): O=C(O)/C=C/c1cccc(Oc2ccccc2)c1
InChIKey: RYTBBLWPDBZDHT-MDZDMXLPSA-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 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 240.26, ALogP 3.58, HBA 2, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): Nc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc2ccccc2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: HQDQKMVQJREOAX-LWPKXAGOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin using varying levels of Tos-Gly-Pro-Arg-AMC-TFA as substrate by fluorescence based Michaelis-Menten equation analysis
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 367.45, ALogP 0.84, HBA 5, HBD 3, PSA 114.34, QED 0.7
Compound (SMILES): O=C(c1ccc(-c2cc(NS(=O)(=O)c3ccc(F)cc3)c(F)cc2F)s1)c1cc(F)c(F)c(O)c1F
InChIKey: HNXVLHDEEPNFTM-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 543.47, ALogP 5.99, HBA 5, HBD 2, PSA 83.47, QED 0.18
Compound (SMILES): CC(=O)c1cnc(N)nc1N1CC[C@H]1c1nn2ccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: WEHWXEIMYUDVOQ-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human full-length His-tagged PI3K p110gamma expressed in baculovirus expression system using PIP2 as substrate measured after 80 mins by transcreener fluorescence polarization assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 435.88, ALogP 2.66, HBA 9, HBD 1, PSA 111.41, QED 0.49
Compound (SMILES): Cc1c(C(=O)N2CC(c3ccc(F)c(F)c3)C2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: DCNYREMNSILLAT-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 411.41, ALogP 2.27, HBA 5, HBD 1, PSA 83.88, QED 0.72
Compound (SMILES): c1cc(CNc2ccn3ncc(-c4ccc5cn[nH]c5c4)c3n2)ccn1
InChIKey: PJONNNARWQLZOH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant N-Terminal GST-tagged human RET V804M mutant (658 to end residues) incubated for 15 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 341.38, ALogP 3.28, HBA 6, HBD 2, PSA 83.79, QED 0.52