lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: PRFCHELTNFACBC-XVDXERDNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 463.96, ALogP 3.77, HBA 4, HBD 1, PSA 94.3, QED 0.73
Compound (SMILES): CN(C)S(=O)(=O)C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: UOHFMQFSCZMRFX-GGYDESQDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 492.01, ALogP 4.37, HBA 4, HBD 0, PSA 71.52, QED 0.6
Compound (SMILES): O=S(=O)(C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccn1
InChIKey: BNRCMKYOGYXWND-SMQSCJQKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 526.03, ALogP 5.35, HBA 5, HBD 0, PSA 81.17, QED 0.43
Compound (SMILES): O=S(=O)(C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC1
InChIKey: OFTOYMCRCCAFGE-MIRVZWSXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 504.02, ALogP 4.51, HBA 4, HBD 0, PSA 71.52, QED 0.58
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@]1(c2cc(F)ccc2F)CC[C@H](O)CC1
InChIKey: RCTIQFHQOVGEJY-UJKQEGAGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 386.85, ALogP 4.22, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): NC(=O)O[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: GDPUOZARESERMH-DHFPXDALSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 429.87, ALogP 4.33, HBA 4, HBD 1, PSA 86.46, QED 0.78
Compound (SMILES): N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: PPTRQEYYBDSZBD-UJKQEGAGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 385.86, ALogP 4.19, HBA 3, HBD 1, PSA 60.16, QED 0.86
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: WIBUMPUGGITLPV-GLRZTSSQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 463.96, ALogP 3.78, HBA 4, HBD 1, PSA 80.31, QED 0.73
Compound (SMILES): NC[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: PYQLLIPYNDWNOP-XVDXERDNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 399.89, ALogP 4.44, HBA 3, HBD 1, PSA 60.16, QED 0.83
Compound (SMILES): O=S(=O)(C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)C1CC1
InChIKey: HQRHUXIIIPTLGO-FVUUGDKNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 489.01, ALogP 5.05, HBA 4, HBD 0, PSA 68.28, QED 0.57
Compound (SMILES): O=S(=O)(C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(F)(F)F
InChIKey: BCIWPZDEVCOVHV-XVDXERDNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 516.94, ALogP 5.41, HBA 4, HBD 0, PSA 68.28, QED 0.5
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1cccs1
InChIKey: ZQRZKMBCCNQODX-LMTLIKQPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 532.06, ALogP 5.27, HBA 5, HBD 1, PSA 80.31, QED 0.47
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccn1
InChIKey: IHTDUZYFQXWLFI-QRTMHTFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 527.01, ALogP 4.6, HBA 5, HBD 1, PSA 93.2, QED 0.51
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC1
InChIKey: RKKVNGJZKXHWLC-UEDWGHLCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 505.01, ALogP 3.77, HBA 4, HBD 1, PSA 83.55, QED 0.65
Compound (SMILES): CCNS(=O)(=O)NC[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: GQVZBTQEZOGYGW-GGYDESQDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 507.02, ALogP 3.92, HBA 4, HBD 2, PSA 92.34, QED 0.57
Compound (SMILES): O=C1CCC(=O)N1C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: GAJCADWIBLABNU-GUJKFWMDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 481.95, ALogP 4.63, HBA 4, HBD 0, PSA 71.52, QED 0.58
Compound (SMILES): CCCS(=O)(=O)N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: ZWLPKHQJSKIALO-UEDWGHLCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 492.01, ALogP 4.56, HBA 4, HBD 1, PSA 80.31, QED 0.62
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(F)(F)F
InChIKey: WDZVWDXOIGQJIO-UJKQEGAGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase in SHSY5Y neuroblastoma cells
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 517.93, ALogP 4.67, HBA 4, HBD 1, PSA 80.31, QED 0.58
Compound (SMILES): Clc1ccc2[nH]nc(NC3CCN(Cc4ccc5ccccc5c4)CC3)c2c1
InChIKey: AHDSVCDBYISCAV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Functional antagonism of MCH-mediated calcium release by FLIPR using human MCHr1 from neuronal IMR32 cells
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 390.92, ALogP 5.45, HBA 3, HBD 2, PSA 43.95, QED 0.49
Compound (SMILES): Clc1ccc2[nH]nc(NC3CCN(Cc4ccc5c(c4)OCCO5)CC3)c2c1
InChIKey: BCPYDPOPHGIAPR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Functional antagonism of MCH-mediated calcium release by FLIPR using human MCHr1 from neuronal IMR32 cells
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 398.89, ALogP 4.06, HBA 5, HBD 2, PSA 62.41, QED 0.69
Compound (SMILES): O=C(N[C@H]1CCN(Cc2ccc3c(c2)OCO3)C1)c1ccc(-c2cccs2)cc1
InChIKey: HLYMHQWTEQNZLL-IBGZPJMESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2(short) receptor in rat pituitary GH4C1 cells
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 406.51, ALogP 4.15, HBA 5, HBD 1, PSA 50.8, QED 0.69
Compound (SMILES): NC1=NONC1N1N=NC(C(=O)N/N=C/c2ccncc2)C1CN1CCCCC1
InChIKey: HCKDRYSLMNQTIQ-KEBDBYFISA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against CDK2
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 400.45, ALogP -0.43, HBA 11, HBD 3, PSA 145.19, QED 0.43
Compound (SMILES): O=C(O)c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIKey: ATAZLMGGQQLRBC-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Fe(II) form of Escherichia coli MetAP
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 257.07, ALogP 3.95, HBA 2, HBD 1, PSA 50.44, QED 0.89
Compound (SMILES): O=C(O)c1ccc(-c2ccccc2CF)o1
InChIKey: BROXHXHLPMAVTJ-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Mn(II) form of Escherichia coli MetAP
Measurement: IC50 = 893 nM (pChEMBL 6.050000190734863)
Descriptors: MW 220.2, ALogP 3.11, HBA 2, HBD 1, PSA 50.44, QED 0.86
Compound (SMILES): CC(C)(C)CC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(C2(CNC(=O)Cc3ccccc3)CCCCC2)CC1
InChIKey: PAAHGURMBRUYHB-GDLZYMKVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: cAMP stimulation in HEK293 cells transfected with human MC4R
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 595.23, ALogP 5.01, HBA 4, HBD 2, PSA 81.75, QED 0.41
Compound (SMILES): CC(C)(c1ncc(-c2ccc(Cl)cc2)o1)N1CCN(C[C@@H](O)C[C@@H](Cc2cc3ccncc3o2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)C1
InChIKey: JBMUJPIOBHXTBM-KCMFSSCLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory activity against CYP3A4
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 825.28, ALogP 5.26, HBA 11, HBD 4, PSA 166.43, QED 0.12
Compound (SMILES): N#Cc1cnc2cnc(NCCN3CCOCC3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: IXQLEZDNYJWUTR-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 426.88, ALogP 3.78, HBA 7, HBD 2, PSA 86.1, QED 0.62
Compound (SMILES): N#Cc1cnc2cnc(NCCN3CCOCC3)cc2c1Nc1ccc(Cc2ccccc2)cc1
InChIKey: PXRDIWAVNLQFBI-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 464.57, ALogP 4.58, HBA 7, HBD 2, PSA 86.1, QED 0.39
Compound (SMILES): C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)c1ccc(Cl)c(Cl)c1
InChIKey: NGHRIYJFWCQJNY-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Mixed inhibition of trypanothione reductase from Trypanosoma cruzi using TSST substrate
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 464.87, ALogP 7.91, HBA 2, HBD 0, PSA 3.24, QED 0.35
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2CNC[C@@H]3CCCC[C@H](NC(=O)c4ccccc4)C(=O)N32)C(O)O1
InChIKey: DGOJTUAQSDYETG-VBASKTGHSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase 3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.49, ALogP -0.72, HBA 7, HBD 4, PSA 137.07, QED 0.45
Compound (SMILES): CN1C[C@@H]2CCCC[C@H](NC(=O)c3ccccc3)C(=O)N2[C@H](C(=O)N[C@H]2CC(=O)OC2O)C1
InChIKey: IMKLAZABQHZAJN-PLCAQUOPSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase 3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.52, ALogP -0.38, HBA 7, HBD 3, PSA 128.28, QED 0.52
Compound (SMILES): O=C(N[C@H]1CCN(Cc2ccc(OC(F)(F)F)cc2)C1)c1ccc(-c2cccs2)cc1
InChIKey: RREAYXVIGCFJMU-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from cloned human 5HT2A receptor in HEK298 cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 446.49, ALogP 5.32, HBA 4, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1c[nH]c(-c2ccccc2)n1
InChIKey: FBXNYCPVKALBHC-GDNBJRDFSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 287.32, ALogP 3.57, HBA 2, HBD 2, PSA 57.78, QED 0.71
Compound (SMILES): CC(=O)N1C[C@@H]2CCCC[C@H](NC(=O)c3ccccc3)C(=O)N2[C@H](C(=O)N[C@H]2CC(=O)OC2O)C1
InChIKey: YBUQKGADXMDZCC-XSNPQYBQSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase 3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.53, ALogP -0.46, HBA 7, HBD 3, PSA 145.35, QED 0.49
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2COC[C@@H]3CCCC[C@H](NC(=O)c4ccc5ccccc5c4)C(=O)N32)C(O)O1
InChIKey: OEMJCZSXKAMRQI-OTUOPVNPSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase 3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.53, ALogP 0.86, HBA 7, HBD 3, PSA 134.27, QED 0.54
Compound (SMILES): Cc1cc2cc(NC(=N/[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)/C(C#N)=C(\O)OCCCCO)ccc2o1
InChIKey: CZOMEDQNPBKSPG-XSMVLQQNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 551.64, ALogP 3.64, HBA 8, HBD 3, PSA 151.63, QED 0.13
Compound (SMILES): Cc1onc2c1c(=O)n([C@H]1CCC[C@@H](CNC(=O)c3ccccc3)C1)c1cccc(Cl)c21
InChIKey: UTSANVQWUWLEDP-AEFFLSMTSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against MRP1 in HeLa-T5 cells
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 449.94, ALogP 5.27, HBA 5, HBD 1, PSA 77.13, QED 0.46
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCOCC4)cc(OC4CCOCC4)c23)c1
InChIKey: UKFYOXMBPXQXJR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against c-Src kinase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 529.04, ALogP 4.69, HBA 9, HBD 1, PSA 87.2, QED 0.38
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCOCC4)cc(OC(C)C)c23)c1
InChIKey: BTKHYUXUOJGROG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against c-Src kinase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 487, ALogP 4.92, HBA 8, HBD 1, PSA 77.97, QED 0.4
Compound (SMILES): CC(C)(C)c1ccc([N+](C)(C)CCCN2c3ccccc3Sc3ccc(Cl)cc32)cc1
InChIKey: YVDJXASFHISGNT-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Linear competitive inhibition of trypanothione reductase from Trypanosoma cruzi using (ZCG.dmapa)2 substrate
Measurement: Ki = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 452.09, ALogP 7.9, HBA 2, HBD 0, PSA 3.24, QED 0.36
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCOCC4)cc(OC4CCOCC4)c23)n1
InChIKey: DRRPOWMBNXYOQX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-transfected 3T3 cell proliferation
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 530.03, ALogP 4.09, HBA 10, HBD 1, PSA 100.09, QED 0.39
Compound (SMILES): COc1cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)ccc1OCc1ccccc1
InChIKey: OBEJFOHWQWJNIL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 405.45, ALogP 3.8, HBA 5, HBD 4, PSA 117.66, QED 0.32
Compound (SMILES): COc1cnc(Cl)c(Nc2ncnc3cc(OCCCN4CCOCC4)cc(OC4CCOCC4)c23)c1
InChIKey: OUHMRQBQOUEGJV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-transfected 3T3 cell proliferation
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 530.03, ALogP 4.09, HBA 10, HBD 1, PSA 100.09, QED 0.31
Compound (SMILES): COc1cnc(Cl)c(Nc2ncnc3cc(OCCCN4CCOCC4)cc(OC(C)C)c23)c1
InChIKey: MMXSCACHGJJWPP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-transfected 3T3 cell proliferation
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 487.99, ALogP 4.32, HBA 9, HBD 1, PSA 90.86, QED 0.33
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIKey: ZPUCINDJVBIVPJ-LJISPDSOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for radioligand [3H]BTCP displacement from dopamine transporter in rat forebrain
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): COc1cc(Nc2ncnc3cc(OCCCN4CCOCC4)cc(OC4CCOCC4)c23)c(Cl)cn1
InChIKey: RGGXAEJCXZWVDT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against KDR
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 530.03, ALogP 4.09, HBA 10, HBD 1, PSA 100.09, QED 0.39
Compound (SMILES): O=C(c1cccnc1)n1nc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc21
InChIKey: MNCBMBGKEPQQPH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Functional antagonism of MCH-mediated calcium release by FLIPR using human MCHr1 from neuronal IMR32 cells
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 489.96, ALogP 4.58, HBA 8, HBD 1, PSA 81.51, QED 0.44
Compound (SMILES): NCCN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: HKONLYZKJHOXAP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from Sprague-Dawley rat brain DAT after 120 mins by liquid scintillation counting method
Measurement: Ki = 5.59 nM (pChEMBL 8.25)
Descriptors: MW 372.46, ALogP 4.02, HBA 3, HBD 1, PSA 38.49, QED 0.83
Compound (SMILES): CN1CCc2c(sc3ncn(CCN4CCN(c5nccc6ccccc56)CC4)c(=O)c23)C1
InChIKey: PEZLPONMALCRDP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 460.61, ALogP 2.82, HBA 8, HBD 0, PSA 57.5, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CCn2cnc3sc4c(c3c2=O)CCN(C)C4)CC1
InChIKey: XIFDEBVFTXMLPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 439.59, ALogP 2.28, HBA 8, HBD 0, PSA 53.84, QED 0.61
Compound (SMILES): O=C(c1cscn1)n1nc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc21
InChIKey: BILMIPXQRPJSTI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Functional antagonism of MCH-mediated calcium release by FLIPR using human MCHr1 from neuronal IMR32 cells
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 495.99, ALogP 4.64, HBA 9, HBD 1, PSA 81.51, QED 0.43
Compound (SMILES): CN1CCc2c(sc3ncn(CCN4CCN(c5ccccc5C#N)CC4)c(=O)c23)C1
InChIKey: FREWUHPTJYJHEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 434.57, ALogP 2.14, HBA 8, HBD 0, PSA 68.4, QED 0.63
Compound (SMILES): Cc1ccccc1N1CCN(CCn2cnc3sc4c(c3c2=O)CCN(C)C4)CC1
InChIKey: DOSWXEACORUGRU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 423.59, ALogP 2.58, HBA 7, HBD 0, PSA 44.61, QED 0.65
Compound (SMILES): O=C(Nc1cc(Cl)ccc1Sc1ccccc1)c1ccccc1
InChIKey: UHGVBEUDRRTCAK-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Mixed inhibition of trypanothione reductase from Trypanosoma cruzi using TSST substrate
Measurement: IC50 = 49600 nM (pChEMBL 4.300000190734863)
Descriptors: MW 339.85, ALogP 5.74, HBA 2, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): O=C(Nc1cc(Cl)ccc1Sc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: STCXDCJXIRPBMF-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Mixed inhibition of trypanothione reductase from Trypanosoma cruzi using TSST substrate
Measurement: IC50 = 44500 nM (pChEMBL 4.349999904632568)
Descriptors: MW 384.84, ALogP 5.65, HBA 4, HBD 1, PSA 72.24, QED 0.46
Compound (SMILES): CC(C)(C)c1ccc([N+](C)(C)CCCN)cc1
InChIKey: YVVNAYUSFCYGPS-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against trypanothione reductase from Trypanosoma cruzi using 0.12 mM TSST substrate
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 235.39, ALogP 2.9, HBA 1, HBD 1, PSA 26.02, QED 0.8
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2COC[C@@H]3CCCC[C@H](NC(=O)c4nccc5ccccc45)C(=O)N32)C(O)O1
InChIKey: QPXWSOVNNLBWQP-SEYDZQODSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase 3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.52, ALogP 0.25, HBA 8, HBD 3, PSA 147.16, QED 0.51
Compound (SMILES): O=[N+]([O-])c1cc(Cl)ccc1Sc1ccccc1
InChIKey: GSQPMKQJTMHIFH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 7B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP56
Assay: Inhibition of human recombinant PDE7B assessed as inhibition of hydrolysis of [3H]cAMP after 20 mins by scintillation proximity assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 265.72, ALogP 4.4, HBA 3, HBD 0, PSA 43.14, QED 0.61
Compound (SMILES): Clc1ccc2[nH]nc(NC3CCN(Cc4ccc5nsnc5c4)CC3)c2c1
InChIKey: UHFIBCWVGOXCKG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Functional antagonism of MCH-mediated calcium release by FLIPR using human MCHr1 from neuronal IMR32 cells
Measurement: IC50 = 4910 nM (pChEMBL 5.309999942779541)
Descriptors: MW 398.92, ALogP 4.3, HBA 6, HBD 2, PSA 69.73, QED 0.54
Compound (SMILES): COc1cc(C(=O)NC[C@@H]2CCC[C@H](n3c(=O)c4c(C)onc4c4c(Cl)cccc43)C2)cc(OC)c1OC
InChIKey: GLFVOIXTBZKQBV-AEFFLSMTSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against MRP1-mediated LTC4 uptake into membrane vesicles from HeLa-T5 cells expressing MRP1
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 540.02, ALogP 5.29, HBA 8, HBD 1, PSA 104.82, QED 0.34
Compound (SMILES): CN1CCc2c(sc3ncn(CCN4CCN(c5ccccc5-c5ccccc5)CC4)c(=O)c23)C1
InChIKey: DNMGOZBEOGRHCQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 485.66, ALogP 3.94, HBA 7, HBD 0, PSA 44.61, QED 0.43
Compound (SMILES): CN1CCc2c(sc3ncn(CCN4CCN(c5ccccc5Oc5ccccc5)CC4)c(=O)c23)C1
InChIKey: MKZCDYQNWTXAOV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 501.66, ALogP 4.06, HBA 8, HBD 0, PSA 53.84, QED 0.4
Compound (SMILES): CN1CCc2c(sc3ncn(CCN4CCN(c5ccccc5OCc5ccccc5)CC4)c(=O)c23)C1
InChIKey: MDXDUERQAFAILI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 515.68, ALogP 3.85, HBA 8, HBD 0, PSA 53.84, QED 0.37
Compound (SMILES): CN1CCc2c(sc3ncn(CCN4CCN(c5ccccc5Cl)CC4)c(=O)c23)C1
InChIKey: OUCJGZCXQWDKNF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 444, ALogP 2.92, HBA 7, HBD 0, PSA 44.61, QED 0.62
Compound (SMILES): COc1ccc(Cl)cc1N1CCN(CCn2cnc3sc4c(c3c2=O)CCN(C)C4)CC1
InChIKey: NPUFUXHUZGWJII-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR
Measurement: Ki = 70.3 nM (pChEMBL 7.150000095367432)
Descriptors: MW 474.03, ALogP 2.93, HBA 8, HBD 0, PSA 53.84, QED 0.57
Compound (SMILES): CN1CCc2c(sc3ncn(CCN4CCN(c5ccnc6ccccc56)CC4)c(=O)c23)C1
InChIKey: IXHFUNSVBJAYHP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 460.61, ALogP 2.82, HBA 8, HBD 0, PSA 57.5, QED 0.47
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3cc(OCCN4CCN(C)CC4)cc(OC(C)C)c23)n1
InChIKey: PKVYBWGFOWKFHZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-transfected 3T3 cell proliferation
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 487, ALogP 3.84, HBA 9, HBD 1, PSA 84.87, QED 0.48
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCN(C(C)=O)CC4)cc(OC(C)C)c23)n1
InChIKey: AQEIGFROUMAUCQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against KDR
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 529.04, ALogP 4.15, HBA 9, HBD 1, PSA 101.94, QED 0.39
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CCn2cnc3sc4c(c3c2=O)CCN(C)C4)CC1
InChIKey: GUCRUSFOVGPMOS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 467.64, ALogP 3.06, HBA 8, HBD 0, PSA 53.84, QED 0.56
Compound (SMILES): CN1CCc2c(sc3ncn(CCN4CCN(c5ccccc5OCC(C)(C)C)CC4)c(=O)c23)C1
InChIKey: RWUZHFAQAJYRLS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 495.69, ALogP 3.69, HBA 8, HBD 0, PSA 53.84, QED 0.52
Compound (SMILES): O=C(Cc1ccccc1)Nc1cc(Cl)ccc1Sc1ccccc1
InChIKey: XQCFHDCUVOOGPX-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.87, ALogP 5.67, HBA 2, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc([N+](=O)[O-])cc1
InChIKey: WPZSQSSOBHCYOZ-LCYFTJDESA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 266.26, ALogP 3.09, HBA 3, HBD 1, PSA 72.24, QED 0.52
Compound (SMILES): COc1ccccc1-c1ccc(C(=O)O)o1
InChIKey: CHWVDGYLKPLBES-UHFFFAOYSA-N
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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 218.21, ALogP 2.65, HBA 3, HBD 1, PSA 59.67, QED 0.86
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3cc(OCCN4CCN(C(C)=O)CC4)cc(OC(C)C)c23)n1
InChIKey: GEPQBTPKIOBUQF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-transfected 3T3 cell proliferation
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 515.01, ALogP 3.76, HBA 9, HBD 1, PSA 101.94, QED 0.46
Compound (SMILES): COc1cnc(Cl)c(Nc2ncnc3cc(OCCN4CCN(C(C)=O)CC4)cc(OC(C)C)c23)n1
InChIKey: IBNSIFQELQQCOW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-transfected 3T3 cell proliferation
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 516, ALogP 3.16, HBA 10, HBD 1, PSA 114.83, QED 0.46
Compound (SMILES): Clc1ccc2c(c1)c(NC1CCN(Cc3ccc4ccccc4c3)CC1)nn2Cc1ccccn1
InChIKey: SJRILSZPAVZTBJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Functional antagonism of MCH-mediated calcium release by FLIPR using human MCHr1 from neuronal IMR32 cells
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 482.03, ALogP 6.36, HBA 5, HBD 1, PSA 45.98, QED 0.31
Compound (SMILES): Clc1ccc2c(c1)c(NC1CCN(Cc3ccc4c(c3)OCO4)CC1)nn2Cc1cccnc1
InChIKey: UIBIPJLWIWSEAN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Functional antagonism of MCH-mediated calcium release by FLIPR using human MCHr1 from neuronal IMR32 cells
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 475.98, ALogP 4.94, HBA 7, HBD 1, PSA 64.44, QED 0.43
Compound (SMILES): Clc1ccc2c(c1)c(NC1CCN(Cc3ccc4c(c3)OCO4)CC1)nn2Cc1ccncc1
InChIKey: UKPQBXBRAZORDP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Functional antagonism of MCH-mediated calcium release by FLIPR using human MCHr1 from neuronal IMR32 cells
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 475.98, ALogP 4.94, HBA 7, HBD 1, PSA 64.44, QED 0.43
Compound (SMILES): CC(C)(C)c1ccc([N+](C)(C)CCCNc2cc(Cl)ccc2Sc2ccccc2)cc1
InChIKey: OMXZKFBYKODQDU-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Linear competitive inhibition of trypanothione reductase from Trypanosoma cruzi using TSST substrate
Measurement: Ki = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 454.1, ALogP 7.86, HBA 2, HBD 1, PSA 12.03, QED 0.27
Compound (SMILES): COc1ncc(Cl)c(Nc2ncnc3cc(OCCN4CCN(C(C)=O)CC4)cc(OC(C)C)c23)n1
InChIKey: IJBLEYQIRUDPCO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-transfected 3T3 cell proliferation
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 516, ALogP 3.16, HBA 10, HBD 1, PSA 114.83, QED 0.46
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2CN(C(=O)OCc3ccccc3)C[C@@H]3C/C=C\C[C@H](NC(=O)c4ccccc4)C(=O)N32)C(O)O1
InChIKey: OHCGXQWQIAAFLW-QJBLPMDESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase 3
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 576.61, ALogP 1.1, HBA 8, HBD 3, PSA 154.58, QED 0.34
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2CNC[C@@H]3CCCC[C@H](NC(=O)c4ccc5ccccc5c4)C(=O)N32)C(O)O1
InChIKey: YPSFOQSJNMXHOO-OTUOPVNPSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase 3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.55, ALogP 0.43, HBA 7, HBD 4, PSA 137.07, QED 0.45
Compound (SMILES): C=CCCOc1ccccc1-c1ccc(C(=O)O)o1
InChIKey: CYIAELNFWIVCQL-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Mn(II) form of Escherichia coli MetAP
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 258.27, ALogP 3.6, HBA 3, HBD 1, PSA 59.67, QED 0.63
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]3CCCC[C@H](NC(=O)c4nccc5ccccc45)C(=O)N32)C(O)O1
InChIKey: JSLLIKPZGONZEJ-VLYBMZSBSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase 3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 635.7, ALogP 0.93, HBA 9, HBD 3, PSA 175.31, QED 0.33
Compound (SMILES): CS(=O)(=O)N1C[C@@H]2CCCC[C@H](NC(=O)c3nccc4ccccc34)C(=O)N2[C@H](C(=O)N[C@H]2CC(=O)OC2O)C1
InChIKey: ITXGNTGSRFVVNR-QAQHGHTOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase 3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 573.63, ALogP -0.5, HBA 9, HBD 3, PSA 175.31, QED 0.4
Compound (SMILES): O=C(C1CC1)n1nc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc21
InChIKey: GWWSLIWDJZAGKA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Functional antagonism of MCH-mediated calcium release by FLIPR using human MCHr1 from neuronal IMR32 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.94, ALogP 4.55, HBA 7, HBD 1, PSA 68.62, QED 0.61
Compound (SMILES): O=C(CN1CCOCC1)n1nc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc21
InChIKey: SYFRNAVGZFKJNN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Functional antagonism of MCH-mediated calcium release by FLIPR using human MCHr1 from neuronal IMR32 cells
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 512.01, ALogP 3.47, HBA 9, HBD 1, PSA 81.09, QED 0.54
Compound (SMILES): Clc1ccc2c(c1)c(NC1CCN(Cc3ccc4c(c3)OCO4)CC1)nn2Cc1ccccn1
InChIKey: KLQRCGQZHOHLSO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Functional antagonism of MCH-mediated calcium release by FLIPR using human MCHr1 from neuronal IMR32 cells
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 475.98, ALogP 4.94, HBA 7, HBD 1, PSA 64.44, QED 0.43
Compound (SMILES): CN1CCc2c(sc3ncn(CCN4CCN(c5cccc6ccccc56)CC4)c(=O)c23)C1
InChIKey: DZLBBCSPRJHXIF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 459.62, ALogP 3.42, HBA 7, HBD 0, PSA 44.61, QED 0.47
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCCCCNC(=O)C1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: PKRAENCMWFWKSB-IEKJTBOOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin II from delta opioid receptor in rat brain membrane
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 657.86, ALogP 3.52, HBA 7, HBD 6, PSA 171.01, QED 0.14
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCCCCCNC(=O)C1Cc2ccccc2CN1
InChIKey: SIUMEPYYYNRSSX-BGVJURHFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonistic activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 625.81, ALogP 3.34, HBA 6, HBD 5, PSA 136.79, QED 0.2
Compound (SMILES): CCc1nc(/C=C2\C(=O)Nc3ccccc32)c[nH]1
InChIKey: HGTBDLWIYIDEEH-XFFZJAGNSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 239.28, ALogP 2.46, HBA 2, HBD 2, PSA 57.78, QED 0.79
Compound (SMILES): CCC(=O)Nc1cc(Cl)ccc1Sc1ccccc1
InChIKey: ZMIBXISIJZMTLR-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Mixed inhibition of trypanothione reductase from Trypanosoma cruzi using TSST substrate
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 291.8, ALogP 4.84, HBA 2, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): COc1ccc(OC)c(N2CCN(CCn3cnc4sc5c(c4c3=O)CCN(C)C5)CC2)c1
InChIKey: MQMNWSMVVMWOMS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR
Measurement: Ki = 50.2 nM (pChEMBL 7.300000190734863)
Descriptors: MW 469.61, ALogP 2.29, HBA 9, HBD 0, PSA 63.07, QED 0.55
Compound (SMILES): COc1ccc(C)cc1N1CCN(CCn2cnc3sc4c(c3c2=O)CCN(C)C4)CC1
InChIKey: PVUPOHSYLLDPPV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR
Measurement: Ki = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 453.61, ALogP 2.59, HBA 8, HBD 0, PSA 53.84, QED 0.59
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCCCCCNC(=O)[C@@H](N)Cc1ccccc1
InChIKey: VWEMLWZEBKVSHE-KOPQTXDBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonistic activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 613.8, ALogP 3.2, HBA 6, HBD 5, PSA 150.78, QED 0.18
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1cccnc1
InChIKey: ALVGMCFQOGIUFY-WQLSENKSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 222.25, ALogP 2.57, HBA 2, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): Fc1ccc(C(OC2CC3CCC(C2)N3CCc2c[nH]c3ccccc23)c2ccc(F)cc2)cc1
InChIKey: UHZPWPNEOYJJHE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from Sprague-Dawley rat brain DAT after 120 mins by liquid scintillation counting method
Measurement: Ki = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 472.58, ALogP 6.79, HBA 2, HBD 1, PSA 28.26, QED 0.32
Compound (SMILES): CCCC(=O)Nc1cc(Cl)ccc1Sc1ccccc1
InChIKey: XBVVQFDKYKYIDI-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Mixed inhibition of trypanothione reductase from Trypanosoma cruzi using TSST substrate
Measurement: IC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 305.83, ALogP 5.23, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CCCCCCCCCCCCCC(=O)N[C@@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)COP(=O)(O)OCCNC(=O)C(Cc1ccc(O)cc1)C(=O)O
InChIKey: WWCJEETVWHRGBF-NXUYJXEMSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonistic potency at human TLR4 expressed in HEK293 cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 955.26, ALogP 11.67, HBA 10, HBD 5, PSA 207.02, QED 0.02
Compound (SMILES): N#CCc1ccc(-c2ccccc2Cl)o1
InChIKey: JONVMIWKIWKSNS-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Mn(II) form of Escherichia coli MetAP
Measurement: IC50 = 47600 nM (pChEMBL 4.320000171661377)
Descriptors: MW 217.66, ALogP 3.67, HBA 2, HBD 0, PSA 36.93, QED 0.77
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2COC[C@@H]3CCCC[C@H](NC(=O)c4cc5ccccc5s4)C(=O)N32)C(O)O1
InChIKey: WNMPCOLHJBPQIT-LPJOVXIOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase 3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.56, ALogP 0.92, HBA 8, HBD 3, PSA 134.27, QED 0.53
Compound (SMILES): COc1ccc(C(F)(F)F)cc1N1CCN(CCn2cnc3sc4c(c3c2=O)CCN(C)C4)CC1
InChIKey: XCXIJZOLTHUEGO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR
Measurement: Ki = 42.3 nM (pChEMBL 7.369999885559082)
Descriptors: MW 507.58, ALogP 3.3, HBA 8, HBD 0, PSA 53.84, QED 0.53
Compound (SMILES): CN1CCc2c(sc3ncn(CCN4CCN(c5cccc6c5OCC6)CC4)c(=O)c23)C1
InChIKey: UZHXJUBRPSNHMZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 451.6, ALogP 2.2, HBA 8, HBD 0, PSA 53.84, QED 0.61
Compound (SMILES): CN1CCc2c(sc3ncn(CCN4CCN(c5cccc6ccsc56)CC4)c(=O)c23)C1
InChIKey: JNACHWYMQYDBPA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 465.65, ALogP 3.48, HBA 8, HBD 0, PSA 44.61, QED 0.46
Compound (SMILES): CN1CCc2c(sc3ncn(CCN4CCN(c5cncc6ccccc56)CC4)c(=O)c23)C1
InChIKey: HIBUHKNMTZCDMF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 460.61, ALogP 2.82, HBA 8, HBD 0, PSA 57.5, QED 0.47
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2CN(C(=O)c3ccccc3)C[C@@H]3CCCC[C@H](NC(=O)c4ccccc4)C(=O)N32)C(O)O1
InChIKey: XMHRXPMKDALTSG-RDCPFAOESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase 3
Measurement: IC50 = 8070 nM (pChEMBL 5.090000152587891)
Descriptors: MW 548.6, ALogP 0.83, HBA 7, HBD 3, PSA 145.35, QED 0.47
Compound (SMILES): COc1ccc(-c2ccccc2)cc1N1CCN(CCn2cnc3sc4c(c3c2=O)CCN(C)C4)CC1
InChIKey: AECCHTQUIJEKGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR
Measurement: Ki = 116.4 nM (pChEMBL 6.929999828338623)
Descriptors: MW 515.68, ALogP 3.94, HBA 8, HBD 0, PSA 53.84, QED 0.39
Compound (SMILES): COc1cc(Cl)ccc1N1CCN(CCn2cnc3sc4c(c3c2=O)CCN(C)C4)CC1
InChIKey: QDMMSURIMGYFRS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 474.03, ALogP 2.93, HBA 8, HBD 0, PSA 53.84, QED 0.57
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]3CCCC[C@H](NC(=O)c4ccc5ccccc5c4)C(=O)N32)C(O)O1
InChIKey: RHMWMZJZYRGSKL-CNMHYUMTSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase 3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 634.71, ALogP 1.53, HBA 8, HBD 3, PSA 162.42, QED 0.34
Compound (SMILES): O=Cc1ccccc1-c1ccc(C(=O)O)o1
InChIKey: DRZVKINNROAUIT-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Mn(II) form of Escherichia coli MetAP
Measurement: IC50 = 7170 nM (pChEMBL 5.139999866485596)
Descriptors: MW 216.19, ALogP 2.46, HBA 3, HBD 1, PSA 67.51, QED 0.8
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2CN(C(=O)OCc3ccccc3)C[C@@H]3C/C=C\C[C@H](NC(=O)c4ccc5ccccc5c4)C(=O)N32)C(O)O1
InChIKey: XQDAIAVDJUUPEN-QCAKVYGUSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase 3
Measurement: IC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 626.67, ALogP 2.26, HBA 8, HBD 3, PSA 154.58, QED 0.28
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1-c1ccc(C(=O)O)o1
InChIKey: MOEXDNQYXBIZPC-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Mn(II) form of Escherichia coli MetAP
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 247.21, ALogP 2.86, HBA 4, HBD 1, PSA 93.58, QED 0.66
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1-c1ccc(C(=O)O)o1
InChIKey: BZHIFEJCNLQRMN-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Mn(II) form of Escherichia coli MetAP
Measurement: IC50 = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 263.2, ALogP 2.56, HBA 5, HBD 1, PSA 102.81, QED 0.67
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3cc(OCCN4CCCC4)cc(OC(C)C)c23)n1
InChIKey: JMBRSOSTPISLLH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-transfected 3T3 cell proliferation
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 457.96, ALogP 4.69, HBA 8, HBD 1, PSA 81.63, QED 0.5
Compound (SMILES): CN1CCc2c(sc3ncn(CCN4CCN(c5cccc6ncccc56)CC4)c(=O)c23)C1
InChIKey: QDKHAYSBQKAJRQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 460.61, ALogP 2.82, HBA 8, HBD 0, PSA 57.5, QED 0.47
Compound (SMILES): CN1CCc2c(sc3ncn(CCN4CCN(c5cccc6cnccc56)CC4)c(=O)c23)C1
InChIKey: QJPOTSMIGABABC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 460.61, ALogP 2.82, HBA 8, HBD 0, PSA 57.5, QED 0.47
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCN(C)CC4)cc(OC(C)C)c23)n1
InChIKey: MPNHPBKFHQKFKA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against KDR
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 501.03, ALogP 4.23, HBA 9, HBD 1, PSA 84.87, QED 0.41
Compound (SMILES): CS(=O)(=O)N1C[C@@H]2CCCC[C@H](NC(=O)c3ccccc3)C(=O)N2[C@H](C(=O)N[C@H]2CC(=O)OC2O)C1
InChIKey: HBVXRUIPTGRFDT-PLCAQUOPSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase 3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.58, ALogP -1.05, HBA 8, HBD 3, PSA 162.42, QED 0.41