lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2CC=C(c3ccc(Cl)cc3)CC2)C(=O)N1
InChIKey: GTLLDRLWHPCRMB-IHPCNDPISA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant His-tagged DPP2 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 440.93, ALogP 2.37, HBA 4, HBD 1, PSA 93.51, QED 0.78
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2CCCC2)C(=O)N1
InChIKey: BCYZQPRFYMOAPN-AVGNSLFASA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant His-tagged DPP2 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.38, ALogP 0.02, HBA 4, HBD 1, PSA 93.51, QED 0.79
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2CCCCC2)C(=O)N1
InChIKey: KKGGFSCOYYBHAU-IHRRRGAJSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant His-tagged DPP2 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.4, ALogP 0.41, HBA 4, HBD 1, PSA 93.51, QED 0.81
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)Nc2ccccc2)C(=O)N1
InChIKey: OOPZADVYFLNXCP-QEJZJMRPSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant His-tagged DPP2 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.38, ALogP 1.03, HBA 4, HBD 2, PSA 102.3, QED 0.85
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3ccccc3C2)C(=O)N1
InChIKey: UYJOKMDLJXDDNB-QAETUUGQSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant His-tagged DPP2 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.41, ALogP 0.89, HBA 4, HBD 1, PSA 93.51, QED 0.84
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3ccc(Cl)cc3C2)C(=O)N1
InChIKey: MLZSREQEKWMXEA-STECZYCISA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant His-tagged DPP2 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.86, ALogP 1.54, HBA 4, HBD 1, PSA 93.51, QED 0.81
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3ccccc3C2)C(=O)N1
InChIKey: XEYZLQVNZFQPGD-JYJNAYRXSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant His-tagged DPP2 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.4, ALogP 1.18, HBA 4, HBD 1, PSA 93.51, QED 0.82
Compound (SMILES): O=C1N[C@H](C(=O)N2CCSC2)C[C@H]1CC(=O)N1Cc2ccccc2C1
InChIKey: GDKLHOZUSOEUKJ-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant His-tagged DPP2 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.45, ALogP 0.96, HBA 4, HBD 1, PSA 69.72, QED 0.87
Compound (SMILES): O=C1N[C@H](C(=O)N2CCCC2)C[C@H]1CC(=O)N1Cc2ccccc2C1
InChIKey: ABWHSJNIPGGFMO-HOTGVXAUSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant His-tagged DPP2 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.41, ALogP 1.05, HBA 3, HBD 1, PSA 69.72, QED 0.89
Compound (SMILES): O=C1N[C@H](C(=O)N2CCC[C@H]2B(O)O)C[C@H]1CC(=O)N1Cc2ccccc2C1
InChIKey: ITLZQNVDXDVBBF-JYJNAYRXSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant His-tagged DPP2 expressed in insect cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 385.23
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)c3ccccc3Nc3ccccc3)cc2)n1
InChIKey: YRIZEPGWRQGUBO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl T315I mutant by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 488.55, ALogP 6.37, HBA 7, HBD 3, PSA 101.06, QED 0.23
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3ccccc3C2)C(=O)N1
InChIKey: GMEYLIVUYGWWQB-FHWLQOOXSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant His-tagged DPP2 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 440.54, ALogP 1.33, HBA 4, HBD 2, PSA 98.82, QED 0.74
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3ccccc3C2)C(=O)N1
InChIKey: YLXYSUMFNLMYFL-JYJNAYRXSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant His-tagged DPP2 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.44, ALogP -0.1, HBA 4, HBD 2, PSA 112.81, QED 0.75
Compound (SMILES): CC(C)CC[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RZPAXNJLEKLXNO-QUOSNDFLSA-N
Target: Oxysterol-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22059
Assay: Displacement of [3H]-25-OHC from human OSBP overexpressed in HEK293T cell lysate assessed as inhibition constant by competitive binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 402.66, ALogP 6.36, HBA 2, HBD 2, PSA 40.46, QED 0.53
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC(CC(=O)N2Cc3ccccc3C2)C(=O)N1
InChIKey: YNMLXSQEZDAZPZ-BSOSBYQFSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant His-tagged DPP2 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.42, ALogP 0.94, HBA 4, HBD 1, PSA 93.51, QED 0.86
Compound (SMILES): O=C(CCCCc1cc(C(=O)NO)no1)Nc1ccccc1
InChIKey: PDVWHPMPZIEYSY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 303.32, ALogP 2.15, HBA 5, HBD 3, PSA 104.46, QED 0.41
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)[C@@H]1N2C
InChIKey: PIJVFDBKTWXHHD-UKRRQHHQSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 28117.1 nM (pChEMBL 4.550000190734863)
Descriptors: MW 275.35, ALogP 1.77, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): O=C(CCCCC1CC(C(=O)NO)=NO1)Nc1ccccc1
InChIKey: HGOLKWFUDSCKQX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 305.33, ALogP 1.84, HBA 5, HBD 3, PSA 100.02, QED 0.41
Compound (SMILES): FC(F)(F)c1ccc(SCC(c2c[nH]cn2)C2CCNCC2)cc1
InChIKey: HGLGWLWXYRAXPK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 355.43, ALogP 4.3, HBA 3, HBD 2, PSA 40.71, QED 0.79
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(Nc3nnc(-c4ccc(F)cc4)c4ccccc34)cc2)n1
InChIKey: DZICJKNDYKNBTO-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 515.55, ALogP 6.87, HBA 8, HBD 2, PSA 97.74, QED 0.24
Compound (SMILES): CC(C)(C)c1ccc(SCC(c2c[nH]cn2)C2CCNCC2)cc1
InChIKey: VGVKTKUHIJKMHS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 343.54, ALogP 4.58, HBA 3, HBD 2, PSA 40.71, QED 0.78
Compound (SMILES): CC(C)(C)c1ccc(SCC(c2ccccn2)c2c[nH]cn2)cc1
InChIKey: UNQMLUWBMWGIRY-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to human histamine H2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 337.49, ALogP 5.03, HBA 3, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): CC(C)(C)c1ccc(SCC(c2cccnc2)c2c[nH]cn2)cc1
InChIKey: YVGCLDBDDBQLIK-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to human histamine H2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 337.49, ALogP 5.03, HBA 3, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): FC(F)(F)c1ccc(SCC(c2ccncc2)c2c[nH]cn2)cc1
InChIKey: YXEZVHWJNRFKSI-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to human histamine H2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 349.38, ALogP 4.75, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): C[C@H]1CCCC/C1=N\Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIKey: PSORHSVNOKESRG-KEVMXDQOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 42316 nM (pChEMBL 4.369999885559082)
Descriptors: MW 330.41, ALogP 4.7, HBA 6, HBD 1, PSA 80.42, QED 0.65
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCCN1Cc2ccccc2C1=O
InChIKey: HGEQTKWTBCNJEW-HOCLYGCPSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant His-tagged DPP2 expressed in insect cells
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 326.4, ALogP 1.26, HBA 4, HBD 1, PSA 90.43, QED 0.88
Compound (SMILES): O=C(NCC(=O)N1CCC[C@H]1B(O)O)c1cccc2ccccc12
InChIKey: QVGIJGPVKMNEPA-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant His-tagged DPP2 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.16
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1cccc2ccccc12
InChIKey: HSIDTMLTVRFYGR-AWEZNQCLSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant His-tagged DPP2 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.35, ALogP 2.08, HBA 3, HBD 1, PSA 73.2, QED 0.94
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CC[C@@H](O)C[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: YSWSPOWPCMUWGP-IZFXNUPESA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of fluorescent SM5F peptide from His-tagged human cIAP1 BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay
Measurement: IC50 = 54.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 492.62, ALogP 1.89, HBA 5, HBD 4, PSA 110.77, QED 0.47
Compound (SMILES): FC(F)(F)c1ccc(SC[C@H](c2c[nH]cn2)C2CCNCC2)cc1
InChIKey: HGLGWLWXYRAXPK-HNNXBMFYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to human histamine H2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 355.43, ALogP 4.3, HBA 3, HBD 2, PSA 40.71, QED 0.79
Compound (SMILES): FC(F)(F)c1ccc(SC[C@@H](c2c[nH]cn2)C2CCNCC2)cc1
InChIKey: HGLGWLWXYRAXPK-OAHLLOKOSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to human histamine H2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 355.43, ALogP 4.3, HBA 3, HBD 2, PSA 40.71, QED 0.79
Compound (SMILES): C[C@H]1CCCC/C1=N\Nc1nc(-c2ccc(C#N)cc2)cs1
InChIKey: URFCVNLIHMXZAL-PQXWDWFGSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 7221 nM (pChEMBL 5.139999866485596)
Descriptors: MW 310.43, ALogP 4.66, HBA 5, HBD 1, PSA 61.07, QED 0.84
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3ccccc3C2)C(=O)N1
InChIKey: YNMLXSQEZDAZPZ-ULQDDVLXSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant His-tagged DPP2 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.42, ALogP 0.94, HBA 4, HBD 1, PSA 93.51, QED 0.86
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](CC(=O)N2Cc3ccccc3C2)C(=O)N1
InChIKey: YNMLXSQEZDAZPZ-IKGGRYGDSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant His-tagged DPP2 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.42, ALogP 0.94, HBA 4, HBD 1, PSA 93.51, QED 0.86
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@@H]2[C@@H](O)[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](NC(=O)c4cc(OC)cc(OC)c4)[C@H]3O)O[C@H](CO)[C@@H]2O)c1
InChIKey: CZZCSQYFZOHBHP-VAQONORSSA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Binding affinity to human galectin 9 N-terminal domain at 20 degC by competitive fluorescence polarization assay
Measurement: Kd = 1822 nM (pChEMBL 5.739999771118164)
Descriptors: MW 684.72, ALogP -1.77, HBA 15, HBD 8, PSA 234.96, QED 0.12
Compound (SMILES): O=C(Nc1cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])c1)Nc1cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: KCBZSNWCUJBMHF-UHFFFAOYSA-F
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1329.26
Compound (SMILES): CCCCOC(=O)Sc1nc2ccccc2o1
InChIKey: MJTKQBGLMBYWSU-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 251.31, ALogP 3.86, HBA 5, HBD 0, PSA 52.33, QED 0.47
Compound (SMILES): CCCN1C(=O)[C@H](NC(=O)Nc2ccc(N3CCN(c4ccncc4)CC3)cc2)N=C(CCc2ccccc2)c2ccccc21
InChIKey: VLIFIGMDNURHMV-UMSFTDKQSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97583
Assay: Compound was tested for inhibition against rat Bradykinin receptor B1 using FLIPR assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 601.76, ALogP 5.73, HBA 6, HBD 2, PSA 93.17, QED 0.26
Compound (SMILES): CCN(Cc1cccnc1)C(=O)c1ccc(Cl)c([C@]2(C)C(=O)N(Cc3ccc(OC)cc3OC)c3ccc(Cl)cc32)c1.Cl
InChIKey: YDPSKBZTMQDVAD-WAQYZQTGSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Displacement of [3H]-oxytocin from rat oxytocin receptor expressed in CHO cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 604.53, ALogP 6.92, HBA 5, HBD 0, PSA 71.97, QED 0.21
Compound (SMILES): S=C(Nc1ccccn1)Nc1ccccc1Cl
InChIKey: ZRDDWFAJQXEXAI-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 263.75, ALogP 3.54, HBA 2, HBD 2, PSA 36.95, QED 0.81
Compound (SMILES): O=Nc1c(-c2ccccc2)cc2ccccn12
InChIKey: DSKALQAVJDUVQW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 222.25, ALogP 4, HBA 3, HBD 0, PSA 33.84, QED 0.6
Compound (SMILES): Cc1cc2cc(NC(=O)c3cccc(Cl)c3)ccc2[nH]1
InChIKey: SSPHXZNBIVJTMG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI insect cells after 20 mins by spectrofluorimetric analysis
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 284.75, ALogP 4.38, HBA 1, HBD 2, PSA 44.89, QED 0.72
Compound (SMILES): Cc1cc2cc(NC(=O)C3CCCCC3)ccc2[nH]1
InChIKey: VFQGCSZINPSFBG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI insect cells after 20 mins by spectrofluorimetric analysis
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 256.35, ALogP 4, HBA 1, HBD 2, PSA 44.89, QED 0.84
Compound (SMILES): O=C1Cc2cc(OC(=O)c3ccccc3)ccc2O1
InChIKey: XEJNGIWUKCFTGJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI insect cells after 20 mins by spectrofluorimetric analysis
Measurement: Ki = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 254.24, ALogP 2.37, HBA 4, HBD 0, PSA 52.6, QED 0.61
Compound (SMILES): Fc1ccc(-c2csc(NN=C3CCCC3)n2)cc1
InChIKey: XBMYGWDNDKJGAL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 4436 nM (pChEMBL 5.349999904632568)
Descriptors: MW 275.35, ALogP 4.29, HBA 4, HBD 1, PSA 37.28, QED 0.85
Compound (SMILES): Clc1ccc(-c2csc(NN=C3CCCC3)n2)c(Cl)c1
InChIKey: LJDWNJHXJAENBL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 54507 nM (pChEMBL 4.260000228881836)
Descriptors: MW 326.25, ALogP 5.46, HBA 4, HBD 1, PSA 37.28, QED 0.76
Compound (SMILES): O=C1Cc2cc(OC(=O)c3cccc(Cl)c3)ccc2O1
InChIKey: SSTJIOSNVDVGCQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI insect cells after 20 mins by spectrofluorimetric analysis
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 288.69, ALogP 3.02, HBA 4, HBD 0, PSA 52.6, QED 0.63
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: HEVKQILECXRYNK-AMEOFWRWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 585.7, ALogP 1.58, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: HEVKQILECXRYNK-ZIZDPRJYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 585.71, ALogP 1.58, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: FSPHKCSMYIGZLU-AMEOFWRWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 621.76, ALogP 1, HBA 7, HBD 5, PSA 184.92, QED 0.18
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)[C@H]1CCN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1
InChIKey: UNASWFPNYIABKP-LJWNLINESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 607.73, ALogP 0.61, HBA 7, HBD 5, PSA 184.92, QED 0.19
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)[C@@H]1CCN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1
InChIKey: UNASWFPNYIABKP-UNFRKHOWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 607.73, ALogP 0.61, HBA 7, HBD 5, PSA 184.92, QED 0.19
Compound (SMILES): Fc1ccc(-c2csc(NN=C3CCCC3)n2)c(F)c1
InChIKey: JSAGSTLNHOZIBR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 2318 nM (pChEMBL 5.630000114440918)
Descriptors: MW 293.34, ALogP 4.43, HBA 4, HBD 1, PSA 37.28, QED 0.85
Compound (SMILES): Clc1ccc(-c2csc(NN=C3CCCCC3)n2)cc1
InChIKey: DXJZMDHZORRCLP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 2911 nM (pChEMBL 5.539999961853027)
Descriptors: MW 305.83, ALogP 5.2, HBA 4, HBD 1, PSA 37.28, QED 0.79
Compound (SMILES): Fc1ccc(-c2csc(NN=C3CCCCC3)n2)cc1
InChIKey: PTYUVQNFUDLXLG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 1752 nM (pChEMBL 5.760000228881836)
Descriptors: MW 289.38, ALogP 4.68, HBA 4, HBD 1, PSA 37.28, QED 0.83
Compound (SMILES): Cc1ccc(-c2csc(NN=C3CCCCC3)n2)cc1
InChIKey: KHLVZVWWHKJADP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 23731 nM (pChEMBL 4.619999885559082)
Descriptors: MW 285.42, ALogP 4.85, HBA 4, HBD 1, PSA 37.28, QED 0.82
Compound (SMILES): O=C(NCCc1ccccc1)c1cn([C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(C(=O)NCCc5ccccc5)nn4)[C@H]3O)[C@@H]2O)nn1
InChIKey: MBIPYJDZEIXYNV-SCODVAETSA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Binding affinity to human galectin 9 N-terminal domain at 20 degC by competitive fluorescence polarization assay
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 754.82, ALogP -1.79, HBA 17, HBD 8, PSA 259.46, QED 0.07
Compound (SMILES): COC1CCC2C(Cc3cccc(O)c3)=NCCC2C1
InChIKey: LLTZPBVPOYOPMQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 43100 nM (pChEMBL 4.369999885559082)
Descriptors: MW 273.38, ALogP 3.21, HBA 3, HBD 1, PSA 41.82, QED 0.92
Compound (SMILES): COC(=O)[C@H](c1ccc(I)cc1)[C@H]1CCCCN1
InChIKey: KYFGACYORZGXNM-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT stably expressed in mouse N2A cells by scintillation countnig
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 359.21, ALogP 2.69, HBA 3, HBD 1, PSA 38.33, QED 0.67
Compound (SMILES): CCCCNC(=O)c1cn([C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(C(=O)NCCCC)nn4)[C@H]3O)[C@@H]2O)nn1
InChIKey: MVTBKMFCNHAEHU-YJYVSZKDSA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Binding affinity to human galectin 9 N-terminal domain at 20 degC by competitive fluorescence polarization assay
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 658.73, ALogP -2.68, HBA 17, HBD 8, PSA 259.46, QED 0.1
Compound (SMILES): O=C(NCc1ccccc1)c1cn([C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(C(=O)NCc5ccccc5)nn4)[C@H]3O)[C@@H]2O)nn1
InChIKey: YSEDRRHHNFQPAP-XJAYPJHFSA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Binding affinity to human galectin 9 N-terminal domain at 20 degC by competitive fluorescence polarization assay
Measurement: Kd = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 726.77, ALogP -1.88, HBA 17, HBD 8, PSA 259.46, QED 0.08
Compound (SMILES): C=CCNC(=O)c1cn([C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(C(=O)NCC=C)nn4)[C@H]3O)[C@@H]2O)nn1
InChIKey: YFEXMDNNGSBKCD-XHUDOCLYSA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Binding affinity to human galectin 9 N-terminal domain at 20 degC by competitive fluorescence polarization assay
Measurement: Kd = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 626.65, ALogP -3.91, HBA 17, HBD 8, PSA 259.46, QED 0.1
Compound (SMILES): CC(O)CNC(=O)c1cn([C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(C(=O)NCC(C)O)nn4)[C@H]3O)[C@@H]2O)nn1
InChIKey: XENMMIMWSABZKP-FYNBYZPISA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Binding affinity to human galectin 9 N-terminal domain at 20 degC by competitive fluorescence polarization assay
Measurement: Kd = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 662.68, ALogP -5.52, HBA 19, HBD 10, PSA 299.92, QED 0.1
Compound (SMILES): COCCNC(=O)c1cn([C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(C(=O)NCCOC)nn4)[C@H]3O)[C@@H]2O)nn1
InChIKey: IGZMVQIQMLJKRT-XHUDOCLYSA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Binding affinity to human galectin 9 N-terminal domain at 20 degC by competitive fluorescence polarization assay
Measurement: Kd = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 662.68, ALogP -4.98, HBA 19, HBD 8, PSA 277.92, QED 0.09
Compound (SMILES): CC1CCC(=NNc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)CC1
InChIKey: FRDKCJHFGXPOAW-AQTBWJFISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 20882 nM (pChEMBL 4.679999828338623)
Descriptors: MW 330.41, ALogP 4.7, HBA 6, HBD 1, PSA 80.42, QED 0.65
Compound (SMILES): CC1CCC(=NNc2nc(-c3ccc(C#N)cc3)cs2)CC1
InChIKey: MIJORRJONMCVIG-HKWRFOASSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 6994 nM (pChEMBL 5.159999847412109)
Descriptors: MW 310.43, ALogP 4.66, HBA 5, HBD 1, PSA 61.07, QED 0.84
Compound (SMILES): Clc1ccc(-c2csc(NN=C3CCCCCC3)n2)cc1
InChIKey: VKHBISVTMMOAPX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 6182 nM (pChEMBL 5.210000038146973)
Descriptors: MW 319.86, ALogP 5.59, HBA 4, HBD 1, PSA 37.28, QED 0.59
Compound (SMILES): CCCN(CCN1CCN(c2ccc(-c3ccncc3)cc2)CC1)C1CCc2ccc(O)cc2C1
InChIKey: AQQDXLPBCNHRIE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat D3 receptor expressed in HEK293 cells
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 470.66, ALogP 4.85, HBA 5, HBD 1, PSA 42.84, QED 0.51
Compound (SMILES): CCCN(CCN1CCN(c2ccc(-c3ccccc3)cc2)CC1)C1CCc2ccc(O)cc2C1
InChIKey: MHNXSUUHELFLSP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat D3 receptor expressed in HEK293 cells
Measurement: Ki = 2.79 nM (pChEMBL 8.550000190734863)
Descriptors: MW 469.67, ALogP 5.45, HBA 4, HBD 1, PSA 29.95, QED 0.48
Compound (SMILES): COc1ccc(F)cc1C(C)(C)C[C@](O)(Cc1cc2ccncc2[nH]1)C(F)(F)F
InChIKey: DJRNAIGSFHOUFL-HXUWFJFHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs by ELISA
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 410.41, ALogP 4.91, HBA 3, HBD 2, PSA 58.14, QED 0.57
Compound (SMILES): COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2cnccc2[nH]1)C(F)(F)F
InChIKey: HKLWSBIHHHYTLH-FQEVSTJZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 410.41, ALogP 4.91, HBA 3, HBD 2, PSA 58.14, QED 0.57
Compound (SMILES): Fc1ccc(-c2csc(NN=C3CCCCCC3)n2)cc1
InChIKey: NGYZSQNQKKMNLI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 10279 nM (pChEMBL 4.989999771118164)
Descriptors: MW 303.41, ALogP 5.07, HBA 4, HBD 1, PSA 37.28, QED 0.63
Compound (SMILES): Clc1ccc(-c2csc(NN=C3CCCCCC3)n2)c(Cl)c1
InChIKey: CJSWQSHRFRRFMC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 59280 nM (pChEMBL 4.230000019073486)
Descriptors: MW 354.31, ALogP 6.24, HBA 4, HBD 1, PSA 37.28, QED 0.52
Compound (SMILES): Fc1ccc(-c2csc(NN=C3CCCCCC3)n2)c(F)c1
InChIKey: RHWSSVMHPLYFAR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 7229 nM (pChEMBL 5.139999866485596)
Descriptors: MW 321.4, ALogP 5.21, HBA 4, HBD 1, PSA 37.28, QED 0.62
Compound (SMILES): Cc1ccccc1N1CCN(S(=O)(=O)C[C@]23CC[C@H](C[C@@H]2NC(=O)[C@@H](N)CCS(C)(=O)=O)C3(C)C)CC1
InChIKey: MWIASLNTAGRGGA-ZJPWWDJASA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]vasopressin from vasopressin V1a receptor in rat liver tissue
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 554.78, ALogP 1.52, HBA 7, HBD 2, PSA 129.88, QED 0.47
Compound (SMILES): CC(C)(C[C@@](O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cc(F)ccc1O
InChIKey: JFUAWXPBHXKZGA-IBGZPJMESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in human HeLa cells transfected with luciferase gene linked to MMTV promoter by luciferase assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 396.38, ALogP 4.61, HBA 3, HBD 3, PSA 69.14, QED 0.55
Compound (SMILES): CC(C)(C[C@@](O)(Cc1cc2cnccc2[nH]1)C(F)(F)F)c1cc(F)ccc1O
InChIKey: UCWWMUPWYRSGBY-IBGZPJMESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in human HeLa cells transfected with luciferase gene linked to MMTV promoter by luciferase assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 396.38, ALogP 4.61, HBA 3, HBD 3, PSA 69.14, QED 0.55
Compound (SMILES): O=S(=O)(O)c1ccc2c(/N=N/c3c(O)ccc4ccccc34)cccc2c1
InChIKey: COUYJSSQPKTVIQ-QURGRASLSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Displacement of 8-NBD-cAMP from EPAC2 (unknown origin) by fluorescence plate reader analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 378.41, ALogP 5.36, HBA 5, HBD 2, PSA 99.32, QED 0.37
Compound (SMILES): CNC(=O)c1cn([C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(C(=O)NC)nn4)[C@H]3O)[C@@H]2O)nn1
InChIKey: CLQKYKMZHKKMTO-WJLPNDTHSA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Binding affinity to human galectin 9 N-terminal domain at 20 degC by competitive fluorescence polarization assay
Measurement: Kd = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 574.57, ALogP -5.02, HBA 17, HBD 8, PSA 259.46, QED 0.15
Compound (SMILES): Cc1ccc(-c2csc(NN=C3CCCCCC3)n2)cc1
InChIKey: QJCBQFLDMBXVFX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 9612 nM (pChEMBL 5.019999980926514)
Descriptors: MW 299.44, ALogP 5.24, HBA 4, HBD 1, PSA 37.28, QED 0.62
Compound (SMILES): COc1ccc(-c2csc(NN=C3CCCCCC3)n2)cc1
InChIKey: MOFMTHLKCLOKNV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 3925 nM (pChEMBL 5.409999847412109)
Descriptors: MW 315.44, ALogP 4.94, HBA 5, HBD 1, PSA 46.51, QED 0.64
Compound (SMILES): O=[N+]([O-])c1ccc(-c2csc(NN=C3CCCCCC3)n2)cc1
InChIKey: QZZAILZNINUTIG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 17853 nM (pChEMBL 4.75)
Descriptors: MW 330.41, ALogP 4.84, HBA 6, HBD 1, PSA 80.42, QED 0.49
Compound (SMILES): C=CCN1CC[C@]23CC(=O)CC[C@H]2[C@H]1Cc1cccc(OC)c13
InChIKey: QZROPLIDAWQBNN-QKLQHJQFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 311.43, ALogP 3.12, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCO[C@@]12CCC(=O)C[C@@]13CCN(C)[C@@H]2Cc1cccc(O)c13
InChIKey: CHLAGOZHUBOHOU-BHIYHBOVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 37100 nM (pChEMBL 4.429999828338623)
Descriptors: MW 315.41, ALogP 2.42, HBA 4, HBD 1, PSA 49.77, QED 0.91
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1ccccc1
InChIKey: ULOAOMMDFZMTER-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to mineralocorticoid receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled Dexamethasone by fluorescence polarization microplate assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 362.39, ALogP 4.77, HBA 2, HBD 2, PSA 48.91, QED 0.69
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cccc(F)c1
InChIKey: ANPFZNKOHNLVIS-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to mineralocorticoid receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled Dexamethasone by fluorescence polarization microplate assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 380.39, ALogP 4.91, HBA 2, HBD 2, PSA 48.91, QED 0.62
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C(=O)NC6CCC6)ncn4-5)CC3)cccc2n1
InChIKey: HKLFFMXMBRRWHA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 522.65, ALogP 4.27, HBA 7, HBD 1, PSA 75.52, QED 0.41
Compound (SMILES): CN(C)c1ccc(/C=C/c2ccc3ccccc3[n+]2C)cc1.[I-]
InChIKey: VGLNXCCOYCGRLG-UHFFFAOYSA-M
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 289.4, ALogP 3.9, HBA 1, HBD 0, PSA 7.12, QED 0.66
Compound (SMILES): Cc1cc(O)c2c(O)cccc2c1-c1cc(=O)cc(O)o1
InChIKey: MQXUOBANQWOATN-UHFFFAOYSA-N
Target: ELAV-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15717
Assay: Binding affinity to recombinant full length HuR assessed as protein dimerization with TMR-labeled A/U-rich element of COX2 by confocal fluctuation spectroscopy
Measurement: Kd = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 284.27, ALogP 2.89, HBA 5, HBD 3, PSA 90.9, QED 0.64
Compound (SMILES): CC(C)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: MJALZBJFTIQSSR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 287.3, ALogP 2.5, HBA 6, HBD 2, PSA 89.85, QED 0.76
Compound (SMILES): Nc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2C1CCCC1
InChIKey: IWGLXKVBQSBQMC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 313.34, ALogP 3.04, HBA 6, HBD 2, PSA 89.85, QED 0.76
Compound (SMILES): COc1cc(Br)cc(-c2nn(C(C)C)c3ncnc(N)c23)c1
InChIKey: FXCRGRHHHOSJRE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 362.23, ALogP 3.43, HBA 6, HBD 1, PSA 78.85, QED 0.77
Compound (SMILES): COc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1O
InChIKey: FRKWMLCUONAHJH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 325.37, ALogP 2.9, HBA 7, HBD 2, PSA 99.08, QED 0.77
Compound (SMILES): COc1ccc(-c2nn(C3CCC(C)C3)c3ncnc(N)c23)cc1O
InChIKey: RHFWTFDTRBFIHU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 339.4, ALogP 3.15, HBA 7, HBD 2, PSA 99.08, QED 0.76
Compound (SMILES): COc1ccc(-c2nn(C3CNC3)c3ncnc(N)c23)cc1O
InChIKey: LBRPXBJBDBBMNZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 312.33, ALogP 0.93, HBA 8, HBD 3, PSA 111.11, QED 0.66
Compound (SMILES): Nc1ncnc2[nH]nc(-c3ccc(Oc4ccccc4)cc3)c12
InChIKey: YYVUOZULIDAKRN-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 303.32, ALogP 3.39, HBA 5, HBD 2, PSA 89.71, QED 0.61
Compound (SMILES): Nc1ncnc2[nH]nc(-c3cccc(Oc4ccccc4)c3)c12
InChIKey: UHEYNNXOPKMSPN-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 303.32, ALogP 3.39, HBA 5, HBD 2, PSA 89.71, QED 0.61
Compound (SMILES): Cn1nc(-c2ccc(OCc3ccccc3)cc2)c2c(N)ncnc21
InChIKey: XLCLMAZCEFJFTM-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 331.38, ALogP 3.19, HBA 6, HBD 1, PSA 78.85, QED 0.62
Compound (SMILES): CC(C)n1nc(-c2ccc3cnccc3c2)c2c(N)ncnc21
InChIKey: MLYMHKQJJPVNAP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 304.36, ALogP 3.2, HBA 6, HBD 1, PSA 82.51, QED 0.61
Compound (SMILES): CC(C)n1nc(-c2ccc3ccncc3c2)c2c(N)ncnc21
InChIKey: MONJJHLZSIEMDE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 304.36, ALogP 3.2, HBA 6, HBD 1, PSA 82.51, QED 0.61
Compound (SMILES): Cc1ccc2ccc(-c3nn(C(C)C)c4ncnc(N)c34)cc2n1
InChIKey: KFBBXKBRSICFJT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 318.38, ALogP 3.51, HBA 6, HBD 1, PSA 82.51, QED 0.61
Compound (SMILES): CN1CCN(c2cccc3nc(CN(C)[C@H]4CCCc5cccnc54)c(CO)n23)CC1
InChIKey: QUDMHFVRKBVGBY-FQEVSTJZSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of CXCR4-mediated chemotaxis in SDF1-stimulated human U937 cells treated 15 mins before SDF1 challenge measured after 2 hrs by luminescence assay
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 420.56, ALogP 2.48, HBA 7, HBD 1, PSA 60.14, QED 0.68
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(-c2nc3ccccc3c(=O)n2-c2ccccc2)s1)c1ccccc1
InChIKey: WXWGZIFOXZNBIR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine receptor A2B expressed in CHO cell membranes incubated for 75 mins by radioligand competition assay
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 500.58, ALogP 6.43, HBA 6, HBD 1, PSA 76.88, QED 0.3
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C(=O)NC6CCCC6)ncn4-5)CC3)cccc2n1
InChIKey: NHJGZNMVTILZTQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 536.68, ALogP 4.66, HBA 7, HBD 1, PSA 75.52, QED 0.39
Compound (SMILES): CC(C)n1nc(-c2cc(O)cc(Br)c2)c2c(N)ncnc21
InChIKey: QYPSALIXKCRYNZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 348.2, ALogP 3.12, HBA 6, HBD 2, PSA 89.85, QED 0.74
Compound (SMILES): COCOc1cc(-c2nn(C(C)C)c3ncnc(N)c23)ccc1Br
InChIKey: JSGRAJRLMWHOTJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 392.26, ALogP 3.4, HBA 7, HBD 1, PSA 88.08, QED 0.67
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Br)c(O)c1)nn2C1CCC1
InChIKey: HRRMXIICSWVXIS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 360.22, ALogP 3.27, HBA 6, HBD 2, PSA 89.85, QED 0.73
Compound (SMILES): COc1ccc(-c2nn([C@@H]3CCNC3)c3ncnc(N)c23)cc1O
InChIKey: BJNPYRHGWJVECX-SNVBAGLBSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 326.36, ALogP 1.32, HBA 8, HBD 3, PSA 111.11, QED 0.67
Compound (SMILES): CCOc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1O
InChIKey: HVUAYFFHDRNLOX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 339.4, ALogP 3.29, HBA 7, HBD 2, PSA 99.08, QED 0.76
Compound (SMILES): COc1ccc(-c2nn(C(C)C)c3ncnc(N)c23)cc1OC
InChIKey: CJFWNLXLAAHQJY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 313.36, ALogP 2.67, HBA 7, HBD 1, PSA 88.08, QED 0.8
Compound (SMILES): Nc1ncnc2[nH]nc(-c3cccc(OCc4ccccc4)c3)c12
InChIKey: QZYQUDYDLUIEAI-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 317.35, ALogP 3.18, HBA 5, HBD 2, PSA 89.71, QED 0.6
Compound (SMILES): Nc1ncnc2[nH]nc(-c3cccc(OCc4c(Cl)cccc4Cl)c3)c12
InChIKey: OKVMRMKMAISZAE-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 386.24, ALogP 4.49, HBA 5, HBD 2, PSA 89.71, QED 0.54
Compound (SMILES): CC(C)n1nc(-c2cnc3[nH]ccc3c2)c2c(N)ncnc21
InChIKey: KTTGLAHMSDMRLJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 293.33, ALogP 2.53, HBA 6, HBD 2, PSA 98.3, QED 0.59