lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC3CCCC3)CC2)cc1
InChIKey: PXHUPSZLKUMVDF-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin activated human F13a by fluorescent transamidation assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 407.49, ALogP 2.2, HBA 5, HBD 1, PSA 96.02, QED 0.76
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCC4CCCCC4C3)CC2)cc1
InChIKey: UHLAXZLHHGCTPG-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin activated human F13a by fluorescent transamidation assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 460.6, ALogP 2.75, HBA 4, HBD 1, PSA 90.03, QED 0.7
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCCC4CCCCC43)CC2)cc1
InChIKey: YJPRKLMOVDRCAS-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin activated human F13a by fluorescent transamidation assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 460.6, ALogP 2.89, HBA 4, HBD 1, PSA 90.03, QED 0.7
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCCCC3)CC2)cc1
InChIKey: KVXYMLDQLRULQZ-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin activated human F13a by fluorescent transamidation assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 406.51, ALogP 1.72, HBA 4, HBD 1, PSA 90.03, QED 0.77
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCC(F)(F)CC3)CC2)cc1
InChIKey: XMNBZHULQOIYJP-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin activated human F13a by fluorescent transamidation assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 442.49, ALogP 1.97, HBA 4, HBD 1, PSA 90.03, QED 0.72
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCCC3)CC2)cc1
InChIKey: IXGYYBUDUYQAKL-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin activated human F13a by fluorescent transamidation assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 392.48, ALogP 1.33, HBA 4, HBD 1, PSA 90.03, QED 0.78
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIKey: NWFPBQYIKXKLNF-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin activated human F13a by fluorescent transamidation assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 457.6, ALogP 2.86, HBA 4, HBD 1, PSA 86.79, QED 0.69
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)cc1
InChIKey: YDQPDMPSNNWJLX-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin activated human F13a by fluorescent transamidation assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 372.45, ALogP 1.72, HBA 5, HBD 1, PSA 82.61, QED 0.81
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ncccc3C)CC2)cc1
InChIKey: LXGRQANYXIETIX-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin activated human F13a by fluorescent transamidation assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 386.48, ALogP 2.03, HBA 5, HBD 1, PSA 82.61, QED 0.8
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cccc(C)n3)CC2)cc1
InChIKey: KFEJNIOLFTZKGK-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin activated human F13a by fluorescent transamidation assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 386.48, ALogP 2.03, HBA 5, HBD 1, PSA 82.61, QED 0.8
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1
InChIKey: YLFFVZRZVCYQKV-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin activated human F13a by fluorescent transamidation assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 440.45, ALogP 2.74, HBA 5, HBD 1, PSA 82.61, QED 0.72
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1
InChIKey: GFUHZWGGEHHBLH-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin activated human F13a by fluorescent transamidation assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 440.45, ALogP 2.74, HBA 5, HBD 1, PSA 82.61, QED 0.72
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: VIBBHXNFIOPNNL-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin activated human F13a by fluorescent transamidation assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 371.46, ALogP 2.32, HBA 4, HBD 1, PSA 69.72, QED 0.82
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccccc3C(F)(F)F)CC2)cc1
InChIKey: WUWQRNVFOKPCAQ-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin activated human F13a by fluorescent transamidation assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 439.46, ALogP 3.34, HBA 4, HBD 1, PSA 69.72, QED 0.73
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(CCCc3ccccc3)CC2)cc1
InChIKey: OIUUTPUOELKWEI-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin activated human F13a by fluorescent transamidation assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 413.54, ALogP 2.75, HBA 4, HBD 1, PSA 69.72, QED 0.68
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(CCCCc3ccccc3)CC2)cc1
InChIKey: WOFVKXAEDONAOH-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin activated human F13a by fluorescent transamidation assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 427.57, ALogP 3.14, HBA 4, HBD 1, PSA 69.72, QED 0.49
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cn1
InChIKey: WBCLFDPQCIHJFJ-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin activated human F13a by fluorescent transamidation assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 396.47, ALogP 1.45, HBA 6, HBD 1, PSA 108.91, QED 0.77
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cn1
InChIKey: JGPPRCIHMLKESF-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin activated human F13a by fluorescent transamidation assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 430.49, ALogP 1.85, HBA 6, HBD 1, PSA 108.91, QED 0.7
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)C3CC3)CC2)cn1
InChIKey: XNKJXVISIPHXEU-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin activated human F13a by fluorescent transamidation assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 364.43, ALogP 0.45, HBA 5, HBD 1, PSA 99.68, QED 0.76
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cn1
InChIKey: NSTSELSWKLRPSS-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin activated human F13a by fluorescent transamidation assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 458.58, ALogP 2.26, HBA 5, HBD 1, PSA 99.68, QED 0.68
Compound (SMILES): C=CC(=O)Nc1ncc(S(=O)(=O)N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cn1
InChIKey: JGXDCZVBFXJPNG-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin activated human F13a by fluorescent transamidation assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 459.57, ALogP 1.65, HBA 6, HBD 1, PSA 112.57, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCCCN3CCCN(C(C)=O)CC3)[nH]n2)cc1
InChIKey: LKMWIEHGNOUIAH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3 receptor in SH-SY5Y cells assessed as inhibition of epibatidine-induced membrane potential measured every 1 sec for 1 min followed by every 3 secs for 3 mins by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 413.52, ALogP 2.75, HBA 5, HBD 2, PSA 90.56, QED 0.65
Compound (SMILES): COc1ccc(-c2cc(NC(=O)C(C)CCCN3CCCN(C(C)=O)CC3)[nH]n2)cc1
InChIKey: KELGFUJORMNBDM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5HT3A receptor expressed in HEK293 cells assessed as inhibition of m-chlorophenylbiguanide-induced calcium influx measured every 1 sec for 1 min followed by every 3 secs for 3 mins by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.55, ALogP 2.99, HBA 5, HBD 2, PSA 90.56, QED 0.68
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2ncc(OCc3ccc(S(C)(=O)=O)cc3)cn2)CC1
InChIKey: IUCMLAGMPMOAKS-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Displacement of [3H]-N-(2-fluoro-4-methylsulfonyl-phenyl)-6-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]-5-nitro-pyrimidin-4-amine from human GPR119 overexpressed in baculovirus infected Sf21 cell membranes after 120 mins by scintillation counting analysis
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 448.55, ALogP 2.52, HBA 8, HBD 0, PSA 101.93, QED 0.69
Compound (SMILES): C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCc2ccc(S(C)(=O)=O)cc2)cn1
InChIKey: LMLPLWPZYOTASZ-MRXNPFEDSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Displacement of [3H]-N-(2-fluoro-4-methylsulfonyl-phenyl)-6-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]-5-nitro-pyrimidin-4-amine from human GPR119 overexpressed in baculovirus infected Sf21 cell membranes after 120 mins by scintillation counting analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 462.57, ALogP 2.9, HBA 8, HBD 0, PSA 101.93, QED 0.67
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2ncc(OCc3ccncc3C#N)cn2)CC1
InChIKey: RHLKIVUEHCVGSH-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Displacement of [3H]-N-(2-fluoro-4-methylsulfonyl-phenyl)-6-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]-5-nitro-pyrimidin-4-amine from human GPR119 overexpressed in baculovirus infected Sf21 cell membranes after 120 mins by scintillation counting analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 396.45, ALogP 2.38, HBA 8, HBD 0, PSA 104.47, QED 0.78
Compound (SMILES): C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCc2ccncc2C#N)cn1
InChIKey: SWOVRIONHBWLMV-OAHLLOKOSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Displacement of [3H]-N-(2-fluoro-4-methylsulfonyl-phenyl)-6-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]-5-nitro-pyrimidin-4-amine from human GPR119 overexpressed in baculovirus infected Sf21 cell membranes after 120 mins by scintillation counting analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 410.48, ALogP 2.77, HBA 8, HBD 0, PSA 104.47, QED 0.76
Compound (SMILES): C[C@@H]1CN(C(=O)OCC(F)(F)F)CCN1c1ncc(OCc2ccncc2C#N)cn1
InChIKey: UFJZVFBUUIBTHV-CYBMUJFWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 436.39, ALogP 2.53, HBA 8, HBD 0, PSA 104.47, QED 0.7
Compound (SMILES): CC(C)c1nc(N2CCN(c3ncc(OCc4ccncc4C#N)cn3)[C@H](C)C2)no1
InChIKey: UNGZTVLHLKAKQE-OAHLLOKOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 by high-throughput fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.48, ALogP 2.54, HBA 10, HBD 0, PSA 117.09, QED 0.59
Compound (SMILES): CCCCNC(=O)c1ccc2c(c1)C(=C(c1ccccc1)c1nc3ccccc3[nH]1)C(=O)N2
InChIKey: XZPCRXOMUZGUNA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR in human HUVEC cells assessed as inhibition of VEGF-induced ERK phosphorylation incubated for 1 hr prior to VEGF-stimulation measured after 5 mins by ELISA
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 436.52, ALogP 5, HBA 3, HBD 3, PSA 86.88, QED 0.29
Compound (SMILES): COCCNC(=O)c1ccc2c(c1)C(=C(c1ccccc1)c1nc3ccccc3[nH]1)C(=O)N2
InChIKey: NAHZLQDLUYGRTF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR in human HUVEC cells assessed as inhibition of VEGF-induced ERK phosphorylation incubated for 1 hr prior to VEGF-stimulation measured after 5 mins by ELISA
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 438.49, ALogP 3.85, HBA 4, HBD 3, PSA 96.11, QED 0.31
Compound (SMILES): CN1CCN(C(=O)c2ccc3c(c2)C(=C(c2ccccc2)c2nc4ccccc4[nH]2)C(=O)N3)CC1
InChIKey: TWCZHQYHTGRVAU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 in human SK-N-MC cells assessed as inhibition of FGF-induced ERK phosphorylation incubated for 1 hr prior to VEGF-stimulation measured after 30 mins by ELISA
Measurement: IC50 = 983 nM (pChEMBL 6.010000228881836)
Descriptors: MW 463.54, ALogP 3.86, HBA 4, HBD 2, PSA 81.33, QED 0.45
Compound (SMILES): CCCCNS(=O)(=O)c1ccc2c(c1)C(=C(c1ccccc1)c1nc3ccccc3[nH]1)C(=O)N2
InChIKey: MRFCSJAZCKMBDU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST-tagged KDR after 4 hrs by luciferase-luciferin coupled chemiluminescence assay
Measurement: IC50 = 1134 nM (pChEMBL 5.949999809265137)
Descriptors: MW 472.57, ALogP 4.55, HBA 4, HBD 3, PSA 103.95, QED 0.27
Compound (SMILES): COCCNS(=O)(=O)c1ccc2c(c1)C(=C(c1ccccc1)c1nc3ccccc3[nH]1)C(=O)N2
InChIKey: BJAASXVXFJHSDM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR in human HUVEC cells assessed as inhibition of VEGF-induced ERK phosphorylation incubated for 1 hr prior to VEGF-stimulation measured after 5 mins by ELISA
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 474.54, ALogP 3.4, HBA 5, HBD 3, PSA 113.18, QED 0.28
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc3c(c2)C(=C(c2ccccc2)c2nc4ccccc4[nH]2)C(=O)N3)CC1
InChIKey: QBVSDKQSKUMRFT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR in human HUVEC cells assessed as inhibition of VEGF-induced ERK phosphorylation incubated for 1 hr prior to VEGF-stimulation measured after 5 mins by ELISA
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 499.6, ALogP 3.41, HBA 5, HBD 2, PSA 98.4, QED 0.42
Compound (SMILES): CCN1CCC(Oc2ccc3c(c2)C(=C(c2ccccc2)c2nc4cc(OC)ccc4[nH]2)C(=O)N3)CC1
InChIKey: MVPVPEPQINQQJL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR in human HUVEC cells assessed as inhibition of VEGF-induced ERK phosphorylation incubated for 1 hr prior to VEGF-stimulation measured after 5 mins by ELISA
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 494.6, ALogP 5.35, HBA 5, HBD 2, PSA 79.48, QED 0.35
Compound (SMILES): CCN1CCCC(Nc2ccc3c(c2)C(=C(c2ccccc2)c2nc4cc(OC)ccc4[nH]2)C(=O)N3)C1
InChIKey: SYFRIDPPPMYGGR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR in human HUVEC cells assessed as inhibition of VEGF-induced ERK phosphorylation incubated for 1 hr prior to VEGF-stimulation measured after 5 mins by ELISA
Measurement: IC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 493.61, ALogP 5.38, HBA 5, HBD 3, PSA 82.28, QED 0.31
Compound (SMILES): CCN1CCC(Nc2ccc3c(c2)C(=C(c2ccccc2)c2nc4cc(OC)ccc4[nH]2)C(=O)N3)CC1
InChIKey: LETIJBVXDGOQFG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR in human HUVEC cells assessed as inhibition of VEGF-induced ERK phosphorylation incubated for 1 hr prior to VEGF-stimulation measured after 5 mins by ELISA
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 493.61, ALogP 5.38, HBA 5, HBD 3, PSA 82.28, QED 0.31
Compound (SMILES): COCCN1CCC(Nc2ccc3c(c2)C(=C(c2ccccc2)c2nc4ccccc4[nH]2)C(=O)N3)CC1
InChIKey: RWHCDDJSGYJEHN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR in human HUVEC cells assessed as inhibition of VEGF-induced ERK phosphorylation incubated for 1 hr prior to VEGF-stimulation measured after 5 mins by ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 493.61, ALogP 5, HBA 5, HBD 3, PSA 82.28, QED 0.32
Compound (SMILES): CCN1CCC(Nc2ccc3c(c2)C(=C(c2ccccc2)c2nc4ccccc4[nH]2)C(=O)N3)CC1
InChIKey: QSWVENZGENITTQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR in human HUVEC cells assessed as inhibition of VEGF-induced ERK phosphorylation incubated for 1 hr prior to VEGF-stimulation measured after 5 mins by ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 463.59, ALogP 5.37, HBA 4, HBD 3, PSA 73.05, QED 0.35
Compound (SMILES): CCN1CCC(Nc2ccc3c(c2)C(=C(c2ccc(C)cc2)c2nc4ccccc4[nH]2)C(=O)N3)CC1
InChIKey: ACSSIWPJCYCXGD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR in human HUVEC cells assessed as inhibition of VEGF-induced ERK phosphorylation incubated for 1 hr prior to VEGF-stimulation measured after 5 mins by ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 477.61, ALogP 5.68, HBA 4, HBD 3, PSA 73.05, QED 0.32
Compound (SMILES): CCN1CCC(Nc2ccc3c(c2)C(=C(c2ccc(OC)cc2)c2nc4ccccc4[nH]2)C(=O)N3)CC1
InChIKey: OAFIHAHWHDARSB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR in human HUVEC cells assessed as inhibition of VEGF-induced ERK phosphorylation incubated for 1 hr prior to VEGF-stimulation measured after 5 mins by ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 493.61, ALogP 5.38, HBA 5, HBD 3, PSA 82.28, QED 0.31
Compound (SMILES): CCN1CCC(Nc2ccc3c(c2)C(=C(c2cccc(F)c2)c2nc4ccccc4[nH]2)C(=O)N3)CC1
InChIKey: IRVGRHMDHCZIOZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR in human HUVEC cells assessed as inhibition of VEGF-induced ERK phosphorylation incubated for 1 hr prior to VEGF-stimulation measured after 5 mins by ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 481.58, ALogP 5.51, HBA 4, HBD 3, PSA 73.05, QED 0.33
Compound (SMILES): CCN1CCC(Nc2ccc3c(c2)C(=C(c2cc(F)cc(F)c2)c2nc4ccccc4[nH]2)C(=O)N3)CC1
InChIKey: UIPHWSFCVAAJDU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR in human HUVEC cells assessed as inhibition of VEGF-induced ERK phosphorylation incubated for 1 hr prior to VEGF-stimulation measured after 5 mins by ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 499.57, ALogP 5.65, HBA 4, HBD 3, PSA 73.05, QED 0.31
Compound (SMILES): CCN1CCC(Nc2ccc3c(c2)C(=C(c2ccccc2)c2ncc[nH]2)C(=O)N3)CC1
InChIKey: PAUHYDQXWBOZBD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR in human HUVEC cells assessed as inhibition of VEGF-induced ERK phosphorylation incubated for 1 hr prior to VEGF-stimulation measured after 5 mins by ELISA
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 413.53, ALogP 4.22, HBA 4, HBD 3, PSA 73.05, QED 0.55
Compound (SMILES): CCN1CCC(Nc2ccc3c(c2)C(=C(c2cccc(F)c2)c2ncc[nH]2)C(=O)N3)CC1
InChIKey: CYPOOUITBHWAKE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR in human HUVEC cells assessed as inhibition of VEGF-induced ERK phosphorylation incubated for 1 hr prior to VEGF-stimulation measured after 5 mins by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 431.52, ALogP 4.36, HBA 4, HBD 3, PSA 73.05, QED 0.53
Compound (SMILES): CCN1CCC(Nc2ccc3c(c2)C(=C(c2ccc(Cl)cc2)c2ncc[nH]2)C(=O)N3)CC1
InChIKey: XHCPCYVQXFHJAU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR in human HUVEC cells assessed as inhibition of VEGF-induced ERK phosphorylation incubated for 1 hr prior to VEGF-stimulation measured after 5 mins by ELISA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 447.97, ALogP 4.87, HBA 4, HBD 3, PSA 73.05, QED 0.49
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CN1C/C=C\CCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(=O)O)C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: RVFTWZXOLYRPQN-NEMAPAQASA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Binding affinity to his-tagged N-terminal KRas (1 to 166 residues)/his-tagged catalytic domain SOS (564 to 1049 residues) (unknown origin) interaction extracted from Escherichia coli (BL21) assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 1988.28
Compound (SMILES): NCc1ccc(CNC(=O)c2cccc(-c3noc(CN(Cc4ccccn4)S(=O)(=O)/C=C/c4ccccc4)n3)c2)cc1
InChIKey: GMOOKVYVSFHEAB-FBMGVBCBSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin activated human F13a by fluorescent transamidation assay
Measurement: IC50 > 26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 594.7, ALogP 4.52, HBA 8, HBD 2, PSA 144.31, QED 0.21
Compound (SMILES): Cc1cnn(C(=O)c2ccc(Br)s2)c1
InChIKey: PUGDJGPKOBKDIP-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 271.14, ALogP 2.7, HBA 4, HBD 0, PSA 34.89, QED 0.8
Compound (SMILES): CCn1nc(-c2ccc(OC)cc2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: OYEOXFZRVNDRKZ-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 313.32, ALogP 0.53, HBA 8, HBD 0, PSA 91.9, QED 0.7
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1
InChIKey: ANNVTFXGUOTPFJ-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin activated human F13a by fluorescent transamidation assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 413.47, ALogP 2.19, HBA 5, HBD 1, PSA 96.02, QED 0.76
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c(Cl)c1
InChIKey: AUAPVOQGBUKHMB-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin activated human F13a by fluorescent transamidation assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 429.93, ALogP 2.71, HBA 5, HBD 1, PSA 96.02, QED 0.74
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2ccnc2)c1
InChIKey: ZWDDUNMMFDVANI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]-Ang II from AT1 receptor in rat liver membranes after 2 hrs by gamma-counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 475.64, ALogP 5.07, HBA 7, HBD 1, PSA 90.29, QED 0.41
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cc3c(ccc4ccccc43)o2)cc(OC)c1O
InChIKey: ICEFORRNJVZCHJ-FSJBWODESA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 390.4, ALogP 4.07, HBA 6, HBD 2, PSA 93.29, QED 0.4
Compound (SMILES): O=C(N/N=C/c1cc(Br)ccc1O)c1cc2ccccc2cc1O
InChIKey: XTFYZTFVHVNUEN-KEBDBYFISA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent labelled PGC-1alpha from estradiol-ERalpha complex after 2 to 4 hrs by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.22, ALogP 3.78, HBA 4, HBD 3, PSA 81.92, QED 0.47
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(-c3ccc(C(=O)O)cc3)s2)cc1
InChIKey: UPIVZLFKYMNZDG-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Competitive inhibition of GST fused human CK2alpha' expressed in Escherichia coli BL21 after 10 mins in presence of ATP
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 354.39, ALogP 3.77, HBA 5, HBD 2, PSA 88.52, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)Oc2cc(C)ccc2C(C)C)cc1
InChIKey: CCDYBYFSVMDKQZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Activation of rat TRPA1 expressed in HEK293 cells assessed as stimulation of intracellular Ca2+ levels
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 268.36, ALogP 4.65, HBA 2, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): Cc1ccc(C(C)C)c(OC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIKey: OTGLWEZBFFJBJV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Activation of rat TRPA1 expressed in HEK293 cells assessed as stimulation of intracellular Ca2+ levels
Measurement: EC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 310.44, ALogP 5.64, HBA 2, HBD 0, PSA 26.3, QED 0.54
Compound (SMILES): Cc1ccc(C(C)C)c(OC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIKey: WIZVKNOUIYOAEW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Activation of rat TRPA1 expressed in HEK293 cells assessed as stimulation of intracellular Ca2+ levels
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 330.43, ALogP 6, HBA 2, HBD 0, PSA 26.3, QED 0.43
Compound (SMILES): COc1ccc(C(=O)Oc2cc(C)ccc2C(C)C)cc1
InChIKey: BYMCYKLCFBEJPT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Activation of rat TRPA1 expressed in HEK293 cells assessed as stimulation of intracellular Ca2+ levels
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 284.36, ALogP 4.35, HBA 3, HBD 0, PSA 35.53, QED 0.62
Compound (SMILES): Cc1ccc(C(C)C)c(OC(=O)Cc2ccc(-c3ccccc3)cc2)c1
InChIKey: UVKAFUXESPFILP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Activation of rat TRPA1 expressed in HEK293 cells assessed as stimulation of intracellular Ca2+ levels
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 344.45, ALogP 5.93, HBA 2, HBD 0, PSA 26.3, QED 0.42
Compound (SMILES): Cc1ccc(C(C)C)c(C(=O)Oc2ccc(C(C)(C)C)cc2)c1
InChIKey: WAZLTPIODCGRTJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Activation of rat TRPA1 expressed in HEK293 cells assessed as stimulation of intracellular Ca2+ levels
Measurement: EC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 310.44, ALogP 5.64, HBA 2, HBD 0, PSA 26.3, QED 0.54
Compound (SMILES): Cc1ccc(C(C)C)c(C(=O)Oc2ccc(-c3ccccc3)cc2)c1
InChIKey: YMDHPGJFGIJMTH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Activation of rat TRPA1 expressed in HEK293 cells assessed as stimulation of intracellular Ca2+ levels
Measurement: EC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 330.43, ALogP 6, HBA 2, HBD 0, PSA 26.3, QED 0.43
Compound (SMILES): Cc1ccc(C(C)C)c(C(=O)Oc2ccc(Cl)cc2)c1
InChIKey: HOUNKQLDMFHDAI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Activation of rat TRPA1 expressed in HEK293 cells assessed as stimulation of intracellular Ca2+ levels
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 288.77, ALogP 4.99, HBA 2, HBD 0, PSA 26.3, QED 0.59
Compound (SMILES): COc1ccc(OC(=O)c2cc(C)ccc2C(C)C)cc1
InChIKey: CDHHQZKSDNDLKY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Activation of rat TRPA1 expressed in HEK293 cells assessed as stimulation of intracellular Ca2+ levels
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 284.36, ALogP 4.35, HBA 3, HBD 0, PSA 35.53, QED 0.62
Compound (SMILES): Cc1ccc(C(C)C)c(C(=O)Nc2ccc(C(C)(C)C)cc2)c1
InChIKey: YNRVLEWFYBKYND-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Inhibition of rat TRPA1 expressed in HEK293 cells assessed as reduction in 100 uM allyl isothiocyanate-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 309.45, ALogP 5.67, HBA 1, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): Cc1ccc(C(C)C)c(C(=O)Nc2ccc(C(F)(F)F)cc2)c1
InChIKey: XBLDZBGXKHILRM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Inhibition of rat TRPA1 expressed in HEK293 cells assessed as reduction in 100 uM allyl isothiocyanate-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 321.34, ALogP 5.39, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): Cc1ccc(C(C)C)c(C(=O)Nc2ccc(-c3ccccc3)cc2)c1
InChIKey: AMRILNBNWHWGEX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Activation of rat TRPA1 expressed in HEK293 cells assessed as stimulation of intracellular Ca2+ levels
Measurement: EC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 329.44, ALogP 6.04, HBA 1, HBD 1, PSA 29.1, QED 0.62
Compound (SMILES): Cc1ccc(C(C)C)c(C(=O)Nc2ccc(Cl)cc2)c1
InChIKey: IKKLNZUWXBOJSQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Inhibition of rat TRPA1 expressed in HEK293 cells assessed as reduction in 100 uM allyl isothiocyanate-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 26150 nM (pChEMBL 4.579999923706055)
Descriptors: MW 287.79, ALogP 5.02, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)c2cc(C)ccc2C(C)C)cc1
InChIKey: MBOVOFKXQJOBFR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Inhibition of rat TRPA1 expressed in HEK293 cells assessed as reduction in 100 uM allyl isothiocyanate-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 283.37, ALogP 4.38, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): Cc1ccc(C(C)C)c(C(=O)NCCc2ccccc2)c1
InChIKey: DWLZUEABXCINMW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Inhibition of rat TRPA1 expressed in HEK293 cells assessed as reduction in 100 uM allyl isothiocyanate-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.4, ALogP 4.09, HBA 1, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): Cc1ccc(C(C)C)c(C(=O)NCCc2c[nH]c3ccc(OCc4ccccc4)cc23)c1
InChIKey: HEOJQNBCCBBALV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Activation of rat TRPA1 expressed in HEK293 cells assessed as stimulation of intracellular Ca2+ levels
Measurement: EC50 = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 426.56, ALogP 6.15, HBA 2, HBD 2, PSA 54.12, QED 0.35
Compound (SMILES): Cc1ccc(C(C)C)c(NC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIKey: AIIGOAAEZWEFDE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Inhibition of rat TRPA1 expressed in HEK293 cells assessed as reduction in 100 uM allyl isothiocyanate-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 309.45, ALogP 5.67, HBA 1, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): Cc1ccc(C(C)C)c(NC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIKey: BZBMRBZWKDGVMC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Activation of rat TRPA1 expressed in HEK293 cells assessed as stimulation of intracellular Ca2+ levels
Measurement: EC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 329.44, ALogP 6.04, HBA 1, HBD 1, PSA 29.1, QED 0.62
Compound (SMILES): COc1ccc(C(=O)Nc2cc(C)ccc2C(C)C)cc1
InChIKey: KNDUUHNLSWMSMN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Inhibition of rat TRPA1 expressed in HEK293 cells assessed as reduction in 100 uM allyl isothiocyanate-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.37, ALogP 4.38, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): Cc1ccc(C(C)C)c(NC(=O)Cc2ccc(-c3ccccc3)cc2)c1
InChIKey: AZARWECNNYYDFC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Activation of rat TRPA1 expressed in HEK293 cells assessed as stimulation of intracellular Ca2+ levels
Measurement: EC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 343.47, ALogP 5.97, HBA 1, HBD 1, PSA 29.1, QED 0.61
Compound (SMILES): Cc1ccc(C(C)C)c(NC(=O)Cc2cccc(I)c2)c1
InChIKey: NKWTYBZULRBRMJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Activation of rat TRPA1 expressed in HEK293 cells assessed as stimulation of intracellular Ca2+ levels
Measurement: EC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 393.27, ALogP 4.9, HBA 1, HBD 1, PSA 29.1, QED 0.74
Compound (SMILES): Cc1ccc(C(C)C)c(NC(=O)CCCCCCCc2ccccc2)c1
InChIKey: ZIJWWPDYSCPZJK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Activation of rat TRPA1 expressed in HEK293 cells assessed as stimulation of intracellular Ca2+ levels
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 351.53, ALogP 6.64, HBA 1, HBD 1, PSA 29.1, QED 0.48
Compound (SMILES): Cc1ccc(C(C)C)c(NC(=O)Oc2ccc(C(C)(C)C)cc2)c1
InChIKey: NIOHQJNSDDFDMZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Activation of rat TRPA1 expressed in HEK293 cells assessed as stimulation of intracellular Ca2+ levels
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 325.45, ALogP 6.03, HBA 2, HBD 1, PSA 38.33, QED 0.75
Compound (SMILES): Cc1ccc(C(C)C)c(NC(=O)Oc2ccc(C(F)(F)F)cc2)c1
InChIKey: XUHFEFZADOSUTQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Activation of rat TRPA1 expressed in HEK293 cells assessed as stimulation of intracellular Ca2+ levels
Measurement: EC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 337.34, ALogP 5.75, HBA 2, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): Cc1ccc(C(C)C)c(NC(=O)Oc2cccc(-c3ccccc3)c2)c1
InChIKey: QSXJGKLIFCEOSQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Activation of rat TRPA1 expressed in HEK293 cells assessed as stimulation of intracellular Ca2+ levels
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 345.44, ALogP 6.4, HBA 2, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): Cc1ccc(C(C)C)c(NC(=O)Oc2ccc(-c3ccccc3)cc2)c1
InChIKey: PMSONNCQMRASIR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Activation of rat TRPA1 expressed in HEK293 cells assessed as stimulation of intracellular Ca2+ levels
Measurement: EC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 345.44, ALogP 6.4, HBA 2, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): COc1ccc(OC(=O)Nc2cc(C)ccc2C(C)C)cc1
InChIKey: ANFIMJMLNDNCFP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Activation of rat TRPA1 expressed in HEK293 cells assessed as stimulation of intracellular Ca2+ levels
Measurement: EC50 = 34500 nM (pChEMBL 4.460000038146973)
Descriptors: MW 299.37, ALogP 4.74, HBA 3, HBD 1, PSA 47.56, QED 0.89
Compound (SMILES): Cc1ccc(C(C)C)c(OC(=O)Nc2ccc(C(C)(C)C)cc2)c1
InChIKey: ZAXOAIRBEHYNES-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Activation of rat TRPA1 expressed in HEK293 cells assessed as stimulation of intracellular Ca2+ levels
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 325.45, ALogP 6.03, HBA 2, HBD 1, PSA 38.33, QED 0.75
Compound (SMILES): Cc1ccc(C(C)C)c(OC(=O)Nc2ccc(-c3ccccc3)cc2)c1
InChIKey: YCZHIKCBXULRPP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Activation of rat TRPA1 expressed in HEK293 cells assessed as stimulation of intracellular Ca2+ levels
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 345.44, ALogP 6.4, HBA 2, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): Cc1ccc(C(C)C)c(NC(=O)Nc2ccc(C(C)(C)C)cc2)c1
InChIKey: IHZKFMXHCWNESS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Activation of rat TRPA1 expressed in HEK293 cells assessed as stimulation of intracellular Ca2+ levels
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 324.47, ALogP 6.06, HBA 1, HBD 2, PSA 41.13, QED 0.71
Compound (SMILES): Cc1ccc(C(C)C)c(NC(=O)Nc2ccc(-c3ccccc3)cc2)c1
InChIKey: ZQLWJUGZXBQKRM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Activation of rat TRPA1 expressed in HEK293 cells assessed as stimulation of intracellular Ca2+ levels
Measurement: EC50 = 32200 nM (pChEMBL 4.489999771118164)
Descriptors: MW 344.46, ALogP 6.43, HBA 1, HBD 2, PSA 41.13, QED 0.56
Compound (SMILES): COc1ccc(NC(=O)Nc2cc(C)ccc2C(C)C)cc1
InChIKey: CIGZCXNRVUGTBD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Activation of rat TRPA1 expressed in HEK293 cells assessed as stimulation of intracellular Ca2+ levels
Measurement: EC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 298.39, ALogP 4.77, HBA 2, HBD 2, PSA 50.36, QED 0.85
Compound (SMILES): CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@]4(O)C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3[C@H](O)C[C@]12C
InChIKey: LRJUYAVTHIEHAI-LHBNDURVSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Nezara viridula
UniProt: E5L6Y1
Assay: Displacement of [3H]PonA from recombinant Nezara viridula EcR10
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 496.64, ALogP 0.82, HBA 8, HBD 7, PSA 158.68, QED 0.29
Compound (SMILES): CCN1CCC(Nc2ccc3c(c2)C(=C(c2cccc(F)c2)c2nc(C)c[nH]2)C(=O)N3)CC1
InChIKey: DMQYDVBIPXAAJA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR in human HUVEC cells assessed as inhibition of VEGF-induced ERK phosphorylation incubated for 1 hr prior to VEGF-stimulation measured after 5 mins by ELISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 445.54, ALogP 4.66, HBA 4, HBD 3, PSA 73.05, QED 0.5
Compound (SMILES): CCN1CCC(Nc2ccc3c(c2)C(=C(c2cc(F)cc(F)c2)c2nc(C)c[nH]2)C(=O)N3)CC1
InChIKey: JEUQHZZAJFLFGO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR in human HUVEC cells assessed as inhibition of VEGF-induced ERK phosphorylation incubated for 1 hr prior to VEGF-stimulation measured after 5 mins by ELISA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 463.53, ALogP 4.8, HBA 4, HBD 3, PSA 73.05, QED 0.48
Compound (SMILES): CCN1CCC(Nc2ccc3c(c2)C(=C(c2nc(C)c[nH]2)c2ccccc2F)C(=O)N3)CC1
InChIKey: IQCIFDSCWKQXJA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR in human HUVEC cells assessed as inhibition of VEGF-induced ERK phosphorylation incubated for 1 hr prior to VEGF-stimulation measured after 5 mins by ELISA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 445.54, ALogP 4.66, HBA 4, HBD 3, PSA 73.05, QED 0.5
Compound (SMILES): COc1cc(C(=O)c2cccc(C)c2)c(Oc2c(Br)cc(CC(=O)O)cc2Br)cc1C(C)C
InChIKey: TZASJPUDKFUECT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in baculovirus infected Sf9 cells after 16-18 hrs by beta counting
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 576.28, ALogP 7.3, HBA 4, HBD 1, PSA 72.83, QED 0.29
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC4CCN(C)CC4)c4ncnc(N)c34)ccc2c1
InChIKey: KONPIFGGWNMOKY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.53, ALogP 3.97, HBA 7, HBD 1, PSA 82.09, QED 0.53
Compound (SMILES): CN(C)C[C@H]1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: OANBYDFPBWKVGI-SFHVURJKSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from recombinant human muscarinic M5 receptor expressed in CHOK1 cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 297.4, ALogP 2.91, HBA 3, HBD 0, PSA 21.7, QED 0.87
Compound (SMILES): CN(C)C[C@@H]1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: OANBYDFPBWKVGI-GOSISDBHSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from recombinant human muscarinic M5 receptor expressed in CHOK1 cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 297.4, ALogP 2.91, HBA 3, HBD 0, PSA 21.7, QED 0.87
Compound (SMILES): CC(C)n1nc(-c2cc3ccccc3[nH]2)c2c(N)ncnc21
InChIKey: SQZDJBNTERGDSI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: In vitro kinase assay: This assay is relatively simple, reasonably sensitive, and the peptide substrate can be adjusted both in terms of sequence and concentration to meet the assay requirements. Other exemplary kinase assays are detailed in U.S. Pat. No. 5,759,787 and U.S. application Ser. No. 12/728,926, both of which are incorporated herein by reference.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 292.35, ALogP 3.14, HBA 5, HBD 2, PSA 85.41, QED 0.59
Compound (SMILES): CC(C)Oc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1
InChIKey: LTZAOEYIDIFFHJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a luminescent kinase assay which measures ATP depletion in the presence of the Syntide 2 peptide substrate (KinaseGlo). (U.S. Provisional Patent Application No. 61/299,286, and reference 9) Similar to TgCDPK1, exogenous calcium was necessary for CpCDPK1 to possess maximum catalytic activity (data not shown). Notably, both kinases were tested at the same ATP concentration which allows direct comparison of inhibitor potencies due to these enzymes possessing similar Kms for this cofactor. (20)Encouraged by the similar potency of inhibitor 3 against TgCDPK1 (IC50=150±20 nM) and CpCDPK1 (IC50=130±40 nM), pyrazolopyrimidine analogues that contain a naphthylmethylene group at the 3-position and various alkyl substituents at the 1-position were tested for their ability to inhibit both kinases.
Measurement: IC50 = 628 nM (pChEMBL 6.199999809265137)
Descriptors: MW 361.45, ALogP 4.6, HBA 6, HBD 1, PSA 78.85, QED 0.57
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: WASLGBPOQJKRMS-TVYDAONASA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards cloned human somatostatin 1 (hsst) receptor
Measurement: IC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 1192.48
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2cccc(-c3ccccc3)c2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: DGLMJIBFGDUGAB-AMAQRKRHSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity towards cloned human somatostatin 5 (hsst) receptor
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1203.51