lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(F)cc2)C[C@H]2CC[C@H]1N2C
InChIKey: QUSLQENMLDRCTO-TUVASFSCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Compound was tested for inhibitory activity to displace [3H]WIN-35428 at dopamine transporter in Rat Striatal Membranes.
Measurement: IC50 = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 277.34, ALogP 2.57, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): C[C@]12Cc3c[nH]nc3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIKey: LKAJKIOFIWVMDJ-IYRCEVNGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: DRUGMATRIX: CYP450, 2D6 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin)
Measurement: IC50 = 9274 nM (pChEMBL 5.03000020980835)
Descriptors: MW 328.5, ALogP 4.12, HBA 2, HBD 2, PSA 48.91, QED 0.75
Compound (SMILES): CNC(=O)c1cc(COc2nnc(Nc3ccc(Cl)cc3)c3ccoc23)ccn1
InChIKey: QFCXANHHBCGMAS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 409.83, ALogP 3.95, HBA 7, HBD 2, PSA 102.17, QED 0.5
Compound (SMILES): COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: GDFVYUDIAQQDTA-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high-affinity uptake of [3H]dopamine at dopamine transporter into rat striatal nerve endings (synaptosomes)
Measurement: IC50 = 85.2 nM (pChEMBL 7.070000171661377)
Descriptors: MW 267.76, ALogP 2.55, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): C=CC1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccccc12
InChIKey: KMPWYEUPVWOPIM-AREIWFIDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of 1'-hydroxybufuralol formation by human liver microsomes
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 294.4, ALogP 3.16, HBA 3, HBD 1, PSA 36.36, QED 0.88
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](C(N)=O)[C@@H](C)O)NC1=O
InChIKey: PUDHBTGHUJUUFI-HUZRFOFRSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity towards cloned human somatostatin 5 (hsst) receptor
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 1096.35
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: YWRDIVXHYHFOLT-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human TG2 in HEK cells by fluorescent transamidation assay
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 280.35, ALogP 1.6, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3cc(F)cc(F)c3)CC2)cc1
InChIKey: IDVFAXVNLAAPBC-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human TG2 in HEK cells by fluorescent transamidation assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 465.48, ALogP 2.73, HBA 5, HBD 1, PSA 96.02, QED 0.66
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCCC4CCCCC43)CC2)cc1
InChIKey: YJPRKLMOVDRCAS-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human TG2 in HEK cells by fluorescent transamidation assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
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: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human TG2 in HEK cells by fluorescent transamidation assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
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: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human TG2 in HEK cells by fluorescent transamidation assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
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)C34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIKey: NWFPBQYIKXKLNF-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O95932
Assay: Inhibition of human recombinant TG6 by fluorescent transamidation assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
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(c3ncccc3C)CC2)cc1
InChIKey: LXGRQANYXIETIX-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human TG2 in HEK cells by fluorescent transamidation assay
Measurement: IC50 = 990 nM (pChEMBL 6)
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(c3ccc(C(F)(F)F)cn3)CC2)cc1
InChIKey: GFUHZWGGEHHBLH-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human TG2 in HEK cells by fluorescent transamidation assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 440.45, ALogP 2.74, HBA 5, HBD 1, PSA 82.61, QED 0.72
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCCCN3CCCN(C(C)=O)CC3)[nH]n2)cc1
InChIKey: LKMWIEHGNOUIAH-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 413.52, ALogP 2.75, HBA 5, HBD 2, PSA 90.56, QED 0.65
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: Agonist activity at GPR119 (unknown origin)
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
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), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 transfected in HEK293 cells assessed as cAMP accumulation after 45 mins incubation by HTRF assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (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 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 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: 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 = 30000 nM (pChEMBL 4.519999980926514)
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: 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 = 9666 nM (pChEMBL 5.010000228881836)
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: 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 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 463.54, ALogP 3.86, HBA 4, HBD 2, PSA 81.33, QED 0.45
Compound (SMILES): COCCNS(=O)(=O)c1ccc2c(c1)C(=C(c1ccccc1)c1nc3ccccc3[nH]1)C(=O)N2
InChIKey: BJAASXVXFJHSDM-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 = 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: 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 = 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: 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 = 736 nM (pChEMBL 6.130000114440918)
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: 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 = 1010 nM (pChEMBL 6)
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: 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 = 41 nM (pChEMBL 7.389999866485596)
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: 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 = 50 nM (pChEMBL 7.300000190734863)
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: 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 = 17 nM (pChEMBL 7.769999980926514)
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: 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 = 59 nM (pChEMBL 7.230000019073486)
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: 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 = 44 nM (pChEMBL 7.360000133514404)
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: 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 = 38 nM (pChEMBL 7.420000076293945)
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: 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 = 46 nM (pChEMBL 7.340000152587891)
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: 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 = 154 nM (pChEMBL 6.809999942779541)
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: 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 = 17 nM (pChEMBL 7.769999980926514)
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: 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 = 24 nM (pChEMBL 7.619999885559082)
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: Inhibition of his-tagged N-terminal GDP-bound KRas (1 to 166 residues)/his-tagged catalytic domain SOS (564 to 1049 residues) (unknown origin) interaction extracted from Escherichia coli (BL21) by fluorescence based spectroflurometric analysis
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
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: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 594.7, ALogP 4.52, HBA 8, HBD 2, PSA 144.31, QED 0.21
Compound (SMILES): CCn1nc(-c2ccc(OC)cc2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: OYEOXFZRVNDRKZ-UHFFFAOYSA-N
Target: Dihydrolipoyl dehydrogenase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WHH9
Assay: Inhibition Assay: The assay was performed in a manner similar to that described in Bryk et al., Biochemistry (2010) 49:1616-1627 and modified for an online robotics screening system.A solution containing Lpd (100 nM) and 100 mM sodium phosphate buffer (pH 7.0) was prepared. Another solution containing the substrate lipoamide (2 mM), 100 mM sodium phosphate buffer (pH 7.0), EDTA (4 mM), and NADH (200 uM) was also prepared. The detection reagent, DTNB was dissolved in DMSO and diluted to a concentration of 375 uM with a 100 mM sodium phosphate buffer (pH 7.0).4 uL/well of Lpd solution was dispensed into 1536-well clear bottom plates. Next, 50 nL of each test compounds (1 mM dissolved in DMSO) was added into each well. After one hour of incubation, 4 uL/well of lipoamide (LPA) solution was added, so that in each well, the concentrations of Lpd, LPA, and the test compound were 50 nM, 1 mM, and 6.25 uM, respectively.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 313.32, ALogP 0.53, HBA 8, HBD 0, PSA 91.9, QED 0.7
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2ccnc2)c1
InChIKey: ZWDDUNMMFDVANI-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 3 mins followed by NADPH addition by LC-MS/MS analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
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: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type AR LBD assessed as inhibition of DHT-induced fluorescent labeled D11-FxxLF recruitment after 2 to 4 hrs by TR-FRET assay
Measurement: IC50 = 26300 nM (pChEMBL 4.579999923706055)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescent labelled PGC-1alpha from estradiol-ERbeta 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): 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: Activation of rat TRPA1 expressed in HEK293 cells assessed as stimulation of intracellular Ca2+ levels
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
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: Activation of rat TRPA1 expressed in HEK293 cells assessed as stimulation of intracellular Ca2+ levels
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 321.34, ALogP 5.39, HBA 1, HBD 1, PSA 29.1, QED 0.81
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: Activation of rat TRPA1 expressed in HEK293 cells assessed as stimulation of intracellular Ca2+ levels
Measurement: EC50 = 12400 nM (pChEMBL 4.909999847412109)
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)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: Activation of rat TRPA1 expressed in HEK293 cells assessed as stimulation of intracellular Ca2+ levels
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 309.45, ALogP 5.67, HBA 1, HBD 1, PSA 29.1, QED 0.78
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: Activation of rat TRPA1 expressed in HEK293 cells assessed as stimulation of intracellular Ca2+ levels
Measurement: EC50 = 45900 nM (pChEMBL 4.340000152587891)
Descriptors: MW 283.37, ALogP 4.38, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): CCN1CCC(Nc2ccc3c(c2)C(=C(c2cccc(F)c2)c2nc(C)c[nH]2)C(=O)N3)CC1
InChIKey: DMQYDVBIPXAAJA-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 = 20 nM (pChEMBL 7.699999809265137)
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: 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 = 24 nM (pChEMBL 7.619999885559082)
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: 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 = 15 nM (pChEMBL 7.820000171661377)
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: Antagonist activity at human glucocorticoid receptor expressed in CHOK1 cells assessed as inhibition of dexamethasone-induced alkaline phosphatase expression after 46 hrs by reporter gene assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
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: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 416.53, ALogP 3.97, HBA 7, HBD 1, PSA 82.09, QED 0.53
Compound (SMILES): CC(C)n1nc(-c2cc3ccccc3[nH]2)c2c(N)ncnc21
InChIKey: SQZDJBNTERGDSI-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Biological Assay: Most known kinase inhibitors bind in the ATP-binding pocket of the active site19,20. These inhibitors exploit many of the same hydrophobic contacts as the purine ring of ATP and make at least one conserved hydrogen bond to the hinge region. Potent inhibitors also occupy at least one hydrophobic pocket adjacent to the ATP-binding site. These additional hydrophobic interactions increase both binding affinity and target selectivity of the inhibitor because there is substantial heterogeneity among different kinases in these regions. Examination of the TgCDPK1 sequence in the vicinity of the ATP-binding pocket (FIG. 2b ) shows that it contains a glycine residue at a position that has been termed the gatekeeper residue because it constrains access to the ATP-binding site21-23. The glycine at this position in TgCDPK1 (Gly128) is expected to create a much larger pocket off the ATP-binding site than is typically seen in protein kinases and comparison of the TgCDPK1 structure with other kinases shows that this is indeed the case. This difference in the active site architectures can be exploited for design of selective inhibitors against TgCDPK1.
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 292.35, ALogP 3.14, HBA 5, HBD 2, PSA 85.41, QED 0.59
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards cloned human somatostatin 2 (hsst) receptor
Measurement: IC50 = 68.5 nM (pChEMBL 7.159999847412109)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards cloned human somatostatin 1 (hsst) receptor
Measurement: IC50 = 4599 nM (pChEMBL 5.340000152587891)
Descriptors: MW 1203.51
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(F)cc2)C[C@H]2CC[C@H]1N2C
InChIKey: QUSLQENMLDRCTO-TUVASFSCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to Dopamine transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 277.34, ALogP 2.57, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): C[C@]12Cc3c[nH]nc3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIKey: LKAJKIOFIWVMDJ-IYRCEVNGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: DRUGMATRIX: Estrogen ERalpha radioligand binding (ligand: [3H] Estradiol)
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 328.5, ALogP 4.12, HBA 2, HBD 2, PSA 48.91, QED 0.75
Compound (SMILES): CNC(=O)c1cc(COc2nnc(Nc3ccc(Cl)cc3)c3ccoc23)ccn1
InChIKey: QFCXANHHBCGMAS-UHFFFAOYSA-N
Target: Acyl-CoA dehydrogenase family member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6JQN1
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 409.83, ALogP 3.95, HBA 7, HBD 2, PSA 102.17, QED 0.5
Compound (SMILES): COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: GDFVYUDIAQQDTA-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to displace [3H]WIN-35428 binding to dopamine transporter from rat striatal membranes
Measurement: IC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 267.76, ALogP 2.55, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIKey: NWFPBQYIKXKLNF-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P21981
Assay: Inhibition of mouse recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 457.6, ALogP 2.86, HBA 4, HBD 1, PSA 86.79, QED 0.69
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCCCN3CCCN(C(C)=O)CC3)[nH]n2)cc1
InChIKey: LKMWIEHGNOUIAH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatidine from rat alpha7 nAChR expressed in GH4C1 cells after 1 hr by TopCount method
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 413.52, ALogP 2.75, HBA 5, HBD 2, PSA 90.56, QED 0.65
Compound (SMILES): C[C@@H]1CN(C(=O)OCC(F)(F)F)CCN1c1ncc(OCc2ccncc2C#N)cn1
InChIKey: UFJZVFBUUIBTHV-CYBMUJFWSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (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 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 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 N-terminal GST-tagged KDR after 4 hrs by luciferase-luciferin coupled chemiluminescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
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 N-terminal GST-tagged KDR after 4 hrs by luciferase-luciferin coupled chemiluminescence assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 438.49, ALogP 3.85, HBA 4, HBD 3, PSA 96.11, QED 0.31
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 N-terminal GST-tagged KDR after 4 hrs by luciferase-luciferin coupled chemiluminescence assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
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 N-terminal GST-tagged KDR after 4 hrs by luciferase-luciferin coupled chemiluminescence assay
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
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 N-terminal GST-tagged KDR after 4 hrs by luciferase-luciferin coupled chemiluminescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
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 N-terminal GST-tagged KDR after 4 hrs by luciferase-luciferin coupled chemiluminescence assay
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
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 N-terminal GST-tagged KDR after 4 hrs by luciferase-luciferin coupled chemiluminescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 447.97, ALogP 4.87, HBA 4, HBD 3, PSA 73.05, QED 0.49
Compound (SMILES): CCn1nc(-c2ccc(OC)cc2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: OYEOXFZRVNDRKZ-UHFFFAOYSA-N
Target: Dihydrolipoyllysine-residue acetyltransferase component of pyruvate dehydrogenase complex (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WIS7
Assay: Inhibition Assay: Mtb PDH (Lpd+DlaT+AceE) is provided by Dr. Bryk Ruslana. The assay was performed in a manner similar to that described in Bryk et al., Biochemistry (2010) 49:1616-1627 and modified for an online robotics screening system.A solution containing PDH (Lpd=15 μM; DlaT=30 μM; AceE=15 μM) was diluted 2-fold in 100 mM of potassium phosphate buffer (pH 7.0) for the assay. Another reaction solution containing 50 mM potassium phosphate buffer (pH 7.0), 200 μM TPP, 2 mM Pyruvate, 200 μM CoA, 1 mM MgCl2, 1 mM NAD+ was prepared. 5 μL/well of PDH solution was dispensed into 1536-well black plates. Next, 50 nL of each test compound (1 mM dissolved in DMSO) was added into each well. After 30 minutes of incubation, 5 μL/well of reaction solution was added. At the 30th minutes of the reaction, the florescence signal (excitation 360 nm and emission 460 nm) was obtained by Viewlux reader (PerkinElmer).
Measurement: IC50 < 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 313.32, ALogP 0.53, HBA 8, HBD 0, PSA 91.9, QED 0.7
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2ccnc2)c1
InChIKey: ZWDDUNMMFDVANI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 3 mins followed by NADPH addition by LC-MS/MS analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
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: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type AR T877A mutant LBD assessed as inhibition of DHT-induced fluorescent labeled D11-FxxLF recruitment after 2 to 4 hrs by TR-FRET assay
Measurement: IC50 = 33200 nM (pChEMBL 4.480000019073486)
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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at PR assessed as inhibition of progesterone-induced fluorescent labelled SRC1-4 recruitment after 2 to 4 hrs by TR-FRET assay
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 385.22, ALogP 3.78, HBA 4, HBD 3, PSA 81.92, QED 0.47
Compound (SMILES): CCN1CCC(Nc2ccc3c(c2)C(=C(c2cccc(F)c2)c2nc(C)c[nH]2)C(=O)N3)CC1
InChIKey: DMQYDVBIPXAAJA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 10000 nM (pChEMBL 5)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
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), Rattus norvegicus
UniProt: P06536
Assay: Antagonist activity at glucocorticoid receptor in rat H4IIE cells assessed as inhibition of dexamethasone-induced trypsine aminotransferase expression after 24 hrs by reporter gene assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 576.28, ALogP 7.3, HBA 4, HBD 1, PSA 72.83, QED 0.29
Compound (SMILES): CC(C)n1nc(-c2cc3ccccc3[nH]2)c2c(N)ncnc21
InChIKey: SQZDJBNTERGDSI-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 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 292.35, ALogP 3.14, HBA 5, HBD 2, PSA 85.41, QED 0.59
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards cloned human somatostatin 3 (hsst) receptor
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards cloned human somatostatin 2 (hsst) receptor
Measurement: IC50 = 1348 nM (pChEMBL 5.869999885559082)
Descriptors: MW 1203.51
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(F)cc2)C[C@H]2CC[C@H]1N2C
InChIKey: QUSLQENMLDRCTO-TUVASFSCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen.
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 277.34, ALogP 2.57, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): C[C@]12Cc3c[nH]nc3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIKey: LKAJKIOFIWVMDJ-IYRCEVNGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: DRUGMATRIX: Estrogen ERalpha radioligand binding (ligand: [3H] Estradiol)
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 328.5, ALogP 4.12, HBA 2, HBD 2, PSA 48.91, QED 0.75
Compound (SMILES): CNC(=O)c1cc(COc2nnc(Nc3ccc(Cl)cc3)c3ccoc23)ccn1
InChIKey: QFCXANHHBCGMAS-UHFFFAOYSA-N
Target: Very long-chain specific acyl-CoA dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49748
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 409.83, ALogP 3.95, HBA 7, HBD 2, PSA 102.17, QED 0.5
Compound (SMILES): COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: GDFVYUDIAQQDTA-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high-affinity uptake of [3H]dopamine at dopamine transporter into rat striatal nerve endings (synaptosomes)
Measurement: IC50 = 37.8 nM (pChEMBL 7.420000076293945)
Descriptors: MW 267.76, ALogP 2.55, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): C=CC1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccccc12
InChIKey: KMPWYEUPVWOPIM-AREIWFIDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory effect on Bufuralol 1'-hydroxylation by human liver microsomes (Ki = apparent inhibition constant)
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 294.4, ALogP 3.16, HBA 3, HBD 1, PSA 36.36, QED 0.88
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIKey: NWFPBQYIKXKLNF-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human TG2 in HEK cells by fluorescent transamidation assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 457.6, ALogP 2.86, HBA 4, HBD 1, PSA 86.79, QED 0.69
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCCCN3CCCN(C(C)=O)CC3)[nH]n2)cc1
InChIKey: LKMWIEHGNOUIAH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in GH4C1 cells by whole cell patch clamp assay
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 413.52, ALogP 2.75, HBA 5, HBD 2, PSA 90.56, QED 0.65
Compound (SMILES): C[C@@H]1CN(C(=O)OCC(F)(F)F)CCN1c1ncc(OCc2ccncc2C#N)cn1
InChIKey: UFJZVFBUUIBTHV-CYBMUJFWSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (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: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 receptor assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 420.48, ALogP 2.54, HBA 10, HBD 0, PSA 117.09, QED 0.59
Compound (SMILES): CCN1CCC(Nc2ccc3c(c2)C(=C(c2ccccc2)c2nc4cc(OC)ccc4[nH]2)C(=O)N3)CC1
InChIKey: LETIJBVXDGOQFG-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4
Measurement: IC50 = 765 nM (pChEMBL 6.119999885559082)
Descriptors: MW 493.61, ALogP 5.38, HBA 5, HBD 3, PSA 82.28, QED 0.31