lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(COC(C)=O)C[S+]([O-])[C@H]12
InChIKey: PYNKEFBHUGFOQE-IRMWUBMTSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration which is required to cause 50% inhibition of human leukocyte elastase (HLE) enzyme
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 373.43, ALogP 0.48, HBA 7, HBD 0, PSA 105.2, QED 0.39
Compound (SMILES): O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21
InChIKey: GNBHRKFJIUUOQI-UHFFFAOYSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 332.31, ALogP 3.67, HBA 5, HBD 2, PSA 75.99, QED 0.61
Compound (SMILES): N[C@@H](CCC(=O)N1CCc2nc(O)c3ccccc3c2C1)C(=O)O
InChIKey: UBSMMKQIGBFLKN-ZDUSSCGKSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 329.36, ALogP 1.02, HBA 5, HBD 3, PSA 116.75, QED 0.77
Compound (SMILES): CCCCCCCCN1C(=O)NC2(CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)C1=O
InChIKey: LYFVQKKPLRCWGQ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity for human Tachykinin receptor 1 expressed in CHO cells
Measurement: Ki = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 521.5, ALogP 5.61, HBA 3, HBD 1, PSA 69.72, QED 0.27
Compound (SMILES): CC[C@H](C)C[C@H](C)CCC(=O)O[C@@H]1[C@@H](O)[C@@]2(C/C=C(\C)[C@H](O)[C@@H](C)Cc3ccccc3)O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@]1(C(=O)O)O2
InChIKey: YEGHFZACJRHPBH-VZMQYPRRSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested in vitro for the inhibition of Squalene synthase activity, measured using juvenile male rat liver microsomes
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 650.72, ALogP 2.54, HBA 10, HBD 6, PSA 217.35, QED 0.11
Compound (SMILES): CC[C@H](C)C[C@H](C)CCC(=O)O[C@@H]1[C@@H](O)[C@@]2(CC/C(C)=C/[C@@H](C)Cc3ccccc3)O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@]1(C(=O)O)O2
InChIKey: RMQPUKIVBHSFBZ-DMDUIUJZSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested in vitro for the inhibition of Squalene synthase activity, measured using juvenile male rat liver microsomes
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 634.72, ALogP 3.57, HBA 9, HBD 5, PSA 197.12, QED 0.13
Compound (SMILES): CN(C)CC1CC2c3ccccc3Cc3cc(F)ccc3N2O1
InChIKey: PSVLBKXIZLIMQR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity at human cloned 5-hydroxytryptamine 2A receptor expressed in L929 cells by [125I]R91150 displacement.
Measurement: IC50 = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 312.39, ALogP 3.54, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): CN(C)CC1CC2c3ccccc3Cc3ccc(Cl)cc3N2O1
InChIKey: JTLCTTWVUAIQHD-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity against Alpha-3A adrenergic receptor
Measurement: IC50 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 328.84, ALogP 4.06, HBA 3, HBD 0, PSA 15.71, QED 0.83
Compound (SMILES): CC1OC2(CCN(C)CC2)C/C1=N\NC(=O)CCCc1ccccc1
InChIKey: IRQRFFXWFRWXGI-DYTRJAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Ability to displace [3H]- pirenzepine from M1 receptor in rat hippocampal membranes
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 343.47, ALogP 2.75, HBA 4, HBD 1, PSA 53.93, QED 0.84
Compound (SMILES): C[C@H](NCc1ccc(OCCCCCc2ccccc2)cc1)C(N)=O
InChIKey: OMSNFOXNGYYQRI-KRWDZBQOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibition of [3H]pentazocine binding to Opioid receptor sigma 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.47, ALogP 3.44, HBA 3, HBD 2, PSA 64.35, QED 0.62
Compound (SMILES): CC1OC2(CCN(C)CC2)C/C1=N\NC(=O)c1ccccc1
InChIKey: WCVDAATXQGDOIT-OBGWFSINSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Ability to displace [3H]- pirenzepine from M1 receptor in rat hippocampal membranes
Measurement: Ki = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 301.39, ALogP 2.05, HBA 4, HBD 1, PSA 53.93, QED 0.85
Compound (SMILES): CC1OC2(CCN(C)CC2)C/C1=N\NC(=O)CCCCC1CCCCC1
InChIKey: UFDOXXVARDYOOI-ZBJSNUHESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Ability to displace [3H]- pirenzepine from M1 receptor in rat hippocampal membranes
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 363.55, ALogP 3.87, HBA 4, HBD 1, PSA 53.93, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)C(C(=O)NO)C(C)(C)C)cc1
InChIKey: FPLZEJRPZZSIBP-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition activity against recombinant human stromelysin (Matrix metalloprotease-3)
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 406.5, ALogP 2.81, HBA 5, HBD 2, PSA 95.94, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H](C(=O)NO)c2ccccc2)cc1
InChIKey: OEQIQWOICMQOSX-OAQYLSRUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition activity against recombinant human stromelysin (Matrix metalloprotease-3)
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 426.49, ALogP 3.13, HBA 5, HBD 2, PSA 95.94, QED 0.43
Compound (SMILES): N=C(c1ccccn1)N(N)S(=O)(=O)c1cc(Cl)c(Oc2ccc([N+](=O)[O-])cc2Cl)c(Cl)c1
InChIKey: JXNSHOQPZAVURB-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibitory activity expressed as concentration required to inhibit the binding of [125I]T3 to human thyroid hormone-alpha
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 516.75, ALogP 4.63, HBA 8, HBD 2, PSA 152.51, QED 0.16
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)O
InChIKey: ALMQDMPRSWZSDO-ULQDDVLXSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Equilibrium dissociation constant for the inhibition of human cathepsin B was determined
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 399.53, ALogP 1.83, HBA 4, HBD 4, PSA 124.6, QED 0.38
Compound (SMILES): CN(O)C(=O)C(C)(C)Cc1ccc2c(c1)C(=O)c1ccccc1CO2
InChIKey: VAHTZFXIZIGQCZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase by measuring 5-HETE levels in RBL-1 cell-free supernatant
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 339.39, ALogP 3.23, HBA 4, HBD 1, PSA 66.84, QED 0.69
Compound (SMILES): O=C(CCCN1CCCCC1)N1CCc2nc(O)c3ccccc3c2C1
InChIKey: AKDIWVSXUDYBMF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 353.47, ALogP 3.09, HBA 4, HBD 1, PSA 56.67, QED 0.92
Compound (SMILES): COc1ccc(-n2nnnc2C(F)(F)F)cc1[C@H]1COCC2(C1)OCCN[C@H]2c1ccc(F)cc1
InChIKey: RKQVTHFZZOFIFL-FCOREWAKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from human Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 493.46, ALogP 3.43, HBA 8, HBD 1, PSA 83.32, QED 0.56
Compound (SMILES): CCC(CC)O[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(COC(C)=O)CS(=O)(=O)[C@H]12
InChIKey: ZUWAMMQZVUTCCM-DOTOQJQBSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration which is required to cause 50% inhibition of human leukocyte elastase (HLE) enzyme
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 431.51, ALogP 1.32, HBA 8, HBD 0, PSA 116.28, QED 0.44
Compound (SMILES): O=C(OCc1ccccc1)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21
InChIKey: AZUFHGGGPUUXKI-FLFDDASRSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration which is required to cause 50% inhibition of human leukocyte elastase (HLE) enzyme
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 289.29, ALogP 0.56, HBA 5, HBD 1, PSA 76.07, QED 0.65
Compound (SMILES): O=S(=O)(CCN1CCC(N2CCCC2)CC1)N1CCc2c(nc(O)c3ccccc23)C1
InChIKey: PDDNOOQKFCIDMO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 444.6, ALogP 2.19, HBA 6, HBD 1, PSA 76.98, QED 0.76
Compound (SMILES): O=S(=O)(CCN1CCC(N2CCCC2)CC1)N1CCc2nc(O)c3ccccc3c2C1
InChIKey: QFCSWUHVMNOCNN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 444.6, ALogP 2.19, HBA 6, HBD 1, PSA 76.98, QED 0.76
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CC1)NC(=O)N(CCc1c[nH]c3ccccc13)C2=O
InChIKey: DGQVOEAFFYHRME-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity for human Tachykinin receptor 1 expressed in CHO cells
Measurement: Ki = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 552.48, ALogP 4.97, HBA 3, HBD 2, PSA 85.51, QED 0.35
Compound (SMILES): CSc1ccccc1/C=C/C(=O)N(C)[O-].[Na+]
InChIKey: FMDZOXDWKSCPRI-USRGLUTNSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: The compound was tested for inhibitory activity against 5-Lipoxygenase in human polymorphonuclear leukocytes[PMNS]
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 223.3, ALogP 2.27, HBA 3, HBD 1, PSA 40.54, QED 0.37
Compound (SMILES): CC1OC2(CCN(C)CC2)C/C1=N\NC(=O)Cc1ccccc1
InChIKey: REYLQISQFCAFLZ-KNTRCKAVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Ability to displace [3H]- pirenzepine from M1 receptor in rat hippocampal membranes
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 315.42, ALogP 1.97, HBA 4, HBD 1, PSA 53.93, QED 0.87
Compound (SMILES): Cc1[nH]c2ccccc2c1CC(=O)O
InChIKey: QJNNHJVSQUUHHE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 189.21, ALogP 2.1, HBA 1, HBD 2, PSA 53.09, QED 0.76
Compound (SMILES): NS(=O)(=O)Oc1ccc(C=O)cc1
InChIKey: MZXYZVHVJHGZKF-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of placental microsomal estrone sulfatase (unknown origin) using [3H]-estrone sulphate as substrate incubated for 20 mins by scintillation counting method
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 201.2, ALogP 0.08, HBA 4, HBD 1, PSA 86.46, QED 0.7
Compound (SMILES): COc1ccc(OCCCN2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1
InChIKey: DSQZYCDCIAEFNI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for binding affinity against 5-hydroxytryptamine 1A receptor from rat frontal cortical regions using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 395.5, ALogP 2.89, HBA 5, HBD 1, PSA 54.04, QED 0.73
Compound (SMILES): O=C(CN1CCC(N2CCCC2)CC1)N1CCc2nc(O)c3ccccc3c2C1
InChIKey: DXYOJGMUYNMHOR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 394.52, ALogP 2.39, HBA 5, HBD 1, PSA 59.91, QED 0.87
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)NO
InChIKey: WVJTZQMLJUHHFY-CDHQVMDDSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory effect against Procollagen C-terminal proteinase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 472.5, ALogP 2.47, HBA 7, HBD 4, PSA 159.9, QED 0.22
Compound (SMILES): COc1ccc(C(F)(F)F)cc1[C@H]1COCC2(C1)OCCN[C@H]2c1ccc(F)cc1
InChIKey: FPUVUFYSZBNZLU-GZOQVGHDSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from human Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 425.42, ALogP 4.46, HBA 4, HBD 1, PSA 39.72, QED 0.74
Compound (SMILES): O=C1c2ccccc2COc2ccc(CCC(=O)N(O)C3CCCCC3)cc21
InChIKey: JVDHPCPMVPAFOW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase by measuring 5-HETE levels in RBL-1 cell-free supernatant
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 379.46, ALogP 4.29, HBA 4, HBD 1, PSA 66.84, QED 0.64
Compound (SMILES): CC(C)N(O)C(=O)CCc1ccc2c(c1)C(=O)c1ccccc1CO2
InChIKey: RIHJUKPCBBKEOD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase by measuring 5-HETE levels in RBL-1 cell-free supernatant
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 339.39, ALogP 3.37, HBA 4, HBD 1, PSA 66.84, QED 0.68
Compound (SMILES): CC(=O)N(O)Cc1ccc2c(c1)C(=O)c1ccccc1CO2
InChIKey: SUJAGQQQJQXABJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase by measuring 5-HETE levels in RBL-1 cell-free supernatant
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 297.31, ALogP 2.55, HBA 4, HBD 1, PSA 66.84, QED 0.68
Compound (SMILES): O=S(=O)(CCN1CCCCC1)N1CCc2c(nc(O)c3ccccc23)C1
InChIKey: LQGWGLGOLWASLX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 375.49, ALogP 2.11, HBA 5, HBD 1, PSA 73.74, QED 0.89
Compound (SMILES): CNC(=O)[C@@H](CO)NCc1ccc(OCc2cccc(F)c2)cc1
InChIKey: HAQWBSZODRWECB-QGZVFWFLSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibition of [3H]pentazocine binding to Opioid receptor sigma 1
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 332.38, ALogP 1.6, HBA 4, HBD 3, PSA 70.59, QED 0.69
Compound (SMILES): Cc1c(-c2ccc(O)cc2)oc(-c2ccc(O)cc2)c1-c1ccc(OCCN2CCCCC2)cc1
InChIKey: TUWAJCMXXFZLOS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from Estrogen receptor alpha
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 469.58, ALogP 6.86, HBA 5, HBD 2, PSA 66.07, QED 0.31
Compound (SMILES): Fc1ccc(OCCCN2CCC(Nc3ccccc3)CC2)cc1
InChIKey: CEMWHSJPKNHFIF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for binding affinity against 5-hydroxytryptamine 1A receptor from rat frontal cortical regions using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 328.43, ALogP 4.17, HBA 3, HBD 1, PSA 24.5, QED 0.77
Compound (SMILES): CC(=O)c1ccc(OS(N)(=O)=O)cc1
InChIKey: NNULMIASCQGDTR-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of placental microsomal estrone sulfatase (unknown origin) using [3H]-estrone sulphate as substrate incubated for 20 mins by scintillation counting method
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 215.23, ALogP 0.47, HBA 4, HBD 1, PSA 86.46, QED 0.74
Compound (SMILES): O=C(CCCN1CCC(NC(=O)c2ccccc2)CC1)c1ccc(F)cc1
InChIKey: NOMPHPRJDQKAFF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Tested for binding affinity against 5-hydroxytryptamine 1C receptor from rat frontal cortical regions using [3H]mesulergine as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 368.45, ALogP 3.68, HBA 3, HBD 1, PSA 49.41, QED 0.76
Compound (SMILES): O=C(CCCN1CCC(Cc2ccccc2)CC1)c1ccc(F)cc1
InChIKey: IZNJLJHYICMJAT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for binding affinity against 5-hydroxytryptamine 1A receptor from rat frontal cortical regions using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 339.45, ALogP 4.74, HBA 2, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): O=C(CCN1CCC(N2CCCC2)CC1)N1CCc2nc(O)c3ccccc3c2C1
InChIKey: CLSNJXHFTFIMMB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 408.55, ALogP 2.78, HBA 5, HBD 1, PSA 59.91, QED 0.84
Compound (SMILES): O=C(CCN1CCCCC1)N1CCc2c(nc(O)c3ccccc23)C1
InChIKey: YQAGSJWYTQNVHL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 339.44, ALogP 2.7, HBA 4, HBD 1, PSA 56.67, QED 0.93
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)NO
InChIKey: CIGYCPJWGCKCTF-KBRIMQKVSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory effect against Procollagen C-terminal proteinase
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 417.47, ALogP 1.28, HBA 6, HBD 5, PSA 145.44, QED 0.29
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccn1)C(=O)NO
InChIKey: ZVKIKSILMJNGHG-ATZDWAIDSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory effect against Procollagen C-terminal proteinase
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 428.49, ALogP 1.96, HBA 6, HBD 4, PSA 129.65, QED 0.34
Compound (SMILES): C[C@@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O
InChIKey: NEMGRZFTLSKBAP-GFCCVEGCSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibition of [3H]pentazocine binding to Opioid receptor sigma 1
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 302.35, ALogP 2.37, HBA 3, HBD 2, PSA 64.35, QED 0.83
Compound (SMILES): CNC(=O)[C@H](CO)NCc1ccc(OCc2cccc(F)c2)cc1
InChIKey: HAQWBSZODRWECB-KRWDZBQOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibition of [3H]pentazocine binding to Opioid receptor sigma 1
Measurement: IC50 = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 332.38, ALogP 1.6, HBA 4, HBD 3, PSA 70.59, QED 0.69
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCNCC2
InChIKey: HTQWGIHCFPWKAS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for binding affinity against 5-hydroxytryptamine 1A receptor from rat frontal cortical regions using [3H]8-OH-DPAT as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 231.3, ALogP 0.7, HBA 3, HBD 2, PSA 44.37, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H](CC(C)C)C(=O)NO)cc1
InChIKey: VKUYLANQOAKALN-LJQANCHMSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Mus musculus
UniProt: P34960
Assay: Inhibitory activity against mouse macrophage metalloelastase (MME) using [3H]elastin as a substrate
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 406.5, ALogP 2.81, HBA 5, HBD 2, PSA 95.94, QED 0.49
Compound (SMILES): CCCCC/C=C\C/C=C\[C@@H]1CC(C)=C(C)C[C@H]1/C=C\C/C=C\CCCC(=O)[O-].[K+]
InChIKey: PHJJWWIAWNNDOG-HFWHVTAGSA-M
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Compound was tested for the inhibition of 5-lipoxygenase of human PMN stimulated by calcium ionophore A-23187 for the formation of 5-HETE
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 398.63, ALogP 8.19, HBA 1, HBD 1, PSA 37.3, QED 0.24
Compound (SMILES): CC[C@@H](C)[C@@H](NCN(Cc1ccc(F)cc1)C(=O)c1ccc(C(C)(C)C)cc1)C(=O)N[C@H](Cc1cscn1)C(=O)NO
InChIKey: WPKBDGCAJXSYBZ-LNYUQPRGSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory effect against Procollagen C-terminal proteinase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 597.76, ALogP 4.42, HBA 7, HBD 4, PSA 123.66, QED 0.13
Compound (SMILES): CC[C@@H](C)[C@@H](NCN(Cc1ccc(F)cc1)C(=O)c1cccc(C)c1)C(=O)N[C@H](Cc1cscn1)C(=O)NO
InChIKey: FABKIVSIJOYYIW-UKDVSSAZSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory effect against Procollagen C-terminal proteinase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 555.68, ALogP 3.43, HBA 7, HBD 4, PSA 123.66, QED 0.15
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccc(Br)s1)C(=O)NO
InChIKey: FMWWUTHSNUPDBA-MZMPZRCHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory effect against Procollagen C-terminal proteinase
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 512.43, ALogP 3.38, HBA 6, HBD 4, PSA 116.76, QED 0.29
Compound (SMILES): O=C(O)c1nc(-c2ccccc2)oc1C(=O)O
InChIKey: YRGAADYUKSMBJS-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51907
Assay: Inhibitory activity against EAAC1 (EAAT3) in absence of L-glutamic acid.
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 233.18, ALogP 1.74, HBA 4, HBD 2, PSA 100.63, QED 0.84
Compound (SMILES): CCCCCCCCO/N=C/c1cc2c3c4c(C)c(O)c2c(O)c1NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)/C=C/OC(C)(O4)C3=O
InChIKey: QOJFKQIVJLECNU-NLMQULRUSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Mus musculus
UniProt: Q8K409
Assay: Ability to inhibit mouse beta DNA polymerase
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 837.02, ALogP 7.76, HBA 13, HBD 5, PSA 202.67, QED 0.05
Compound (SMILES): COc1ccc(C(C)C)cc1[C@H]1COCC2(C1)OCCN[C@H]2c1ccc(F)cc1
InChIKey: NLFWNEAIQORVAC-DHFLCVKNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from human Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 399.51, ALogP 4.56, HBA 4, HBD 1, PSA 39.72, QED 0.82
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccc(Br)cc1)C(=O)NO
InChIKey: MEGWGEANLRBKEI-CDHQVMDDSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory effect against Procollagen C-terminal proteinase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 506.4, ALogP 3.32, HBA 5, HBD 4, PSA 116.76, QED 0.29
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1Nc1ccccc1
InChIKey: RIMNISJAMVSUJF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CHA from Adenosine A1 receptor in bovine cortical membrane expressed as Ki
Measurement: Ki = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 420.9, ALogP 5.33, HBA 6, HBD 1, PSA 69.04, QED 0.32
Compound (SMILES): CC(C)CN(CC(=O)NO)S(=O)(=O)c1ccc(N(C)C)cc1
InChIKey: PKVXVECJINENFT-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition activity against recombinant human stromelysin (Matrix metalloprotease-3)
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 329.42, ALogP 0.9, HBA 5, HBD 2, PSA 89.95, QED 0.57
Compound (SMILES): CC(C)CN(CC(=O)NO)S(=O)(=O)c1ccc(F)cc1
InChIKey: XVGXNGSCQUTFFG-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition activity against recombinant human stromelysin (Matrix metalloprotease-3)
Measurement: Ki = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 304.34, ALogP 0.98, HBA 4, HBD 2, PSA 86.71, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)NO)CC(C)C)cc1
InChIKey: CYYNWRHSIGJVFM-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition activity against recombinant human stromelysin (Matrix metalloprotease-3)
Measurement: Ki = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 300.38, ALogP 1.15, HBA 4, HBD 2, PSA 86.71, QED 0.61
Compound (SMILES): O=C([O-])[C@H](Cc1ccccc1)C[C@@H](Cc1ccccc1)C(=O)NCc1ccc(O)c(O)c1.[Na+]
InChIKey: NEJWAZWQLGDPJE-HLUKFBSCSA-M
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of enkephalinase activity in synaptic membranes prepared from rat striatum
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 433.5, ALogP 3.91, HBA 4, HBD 4, PSA 106.86, QED 0.36
Compound (SMILES): CCCCC/C=C\C/C=C\[C@@H]1C[C@H]1/C=C\C/C=C\CCCC(=O)[O-].[K+]
InChIKey: SEYFBIOCJDEBDH-RTGAMKNISA-M
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Compound was tested for the inhibition of 5-lipoxygenase of human PMN stimulated by calcium ionophore A-23187 for the formation of 5-HETE
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 330.51, ALogP 6.46, HBA 1, HBD 1, PSA 37.3, QED 0.29
Compound (SMILES): O=C(O)[C@H]1N=C(c2ccccc2)O[C@@H]1C(=O)O
InChIKey: NQMLWHIMTXGXOC-YUMQZZPRSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51907
Assay: Inhibitory activity against EAAC1 (EAAT3) in absence of L-glutamic acid in mammalian cells
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 235.19, ALogP 0.37, HBA 4, HBD 2, PSA 96.19, QED 0.79
Compound (SMILES): COc1ccc(F)cc1[C@H]1COCC2(C1)OCCN[C@H]2c1ccc(F)cc1
InChIKey: ZKJLPFCGPKLADH-GZOQVGHDSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from human Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 375.42, ALogP 3.58, HBA 4, HBD 1, PSA 39.72, QED 0.89
Compound (SMILES): COc1ccc(OC)c([C@H]2COCC3(C2)OCCN[C@H]3c2ccc(F)cc2)c1
InChIKey: MQBYITUBYNOORJ-NKWVPACGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from human Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 387.45, ALogP 3.45, HBA 5, HBD 1, PSA 48.95, QED 0.87
Compound (SMILES): CSc1ccc(N2C(=O)NC3(CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)C2=O)cc1
InChIKey: XIGHZNHNNBLSRB-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity for human Tachykinin receptor 1 expressed in CHO cells
Measurement: Ki = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 531.48, ALogP 5.18, HBA 4, HBD 1, PSA 69.72, QED 0.34
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1ccccc1
InChIKey: HIQBGSUBPJSVCZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CHA from Adenosine A1 receptor in bovine cortical membrane expressed as Ki
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 448.95, ALogP 5.24, HBA 6, HBD 1, PSA 69.04, QED 0.28
Compound (SMILES): COC(=O)c1cccc(COC(=O)C2=C(COC(C)=O)CS(=O)(=O)[C@@H]3[C@@H](OC)C(=O)N23)c1
InChIKey: LNEKBQFZHVIHNH-FUHWJXTLSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of Human Leukocyte Elastase (HLE)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 467.45, ALogP -0.05, HBA 10, HBD 0, PSA 142.58, QED 0.3
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)OCc3ccccc3)=C(COC(C)=O)CS(=O)(=O)[C@H]12
InChIKey: HPXWKMYRUONXLH-DOTOQJQBSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of Human Leukocyte Elastase (HLE)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 409.42, ALogP 0.16, HBA 8, HBD 0, PSA 116.28, QED 0.48
Compound (SMILES): Sc1nc(-c2ccccc2)nn1-c1ccccc1
InChIKey: ZUEBSLXIWLEWET-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 253.33, ALogP 3.22, HBA 4, HBD 1, PSA 30.71, QED 0.71
Compound (SMILES): Sc1nc(-c2ccc(Cl)cc2Cl)nn1CCc1ccccc1
InChIKey: OFYWDYOOWQQQOL-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of binding of [125I]IL8 to human recombinant CXC chemokine receptor 2 (CXCR2) expressed in HEK 293 membranes
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 350.27, ALogP 4.78, HBA 4, HBD 1, PSA 30.71, QED 0.69
Compound (SMILES): Cc1cccc(Cn2nc(-c3ccc(Cl)cc3Cl)nc2S)c1
InChIKey: DJRHRGVREWWGOM-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of binding of [125I]IL8 to human recombinant CXC chemokine receptor 2 (CXCR2) expressed in HEK 293 membranes
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 350.27, ALogP 4.9, HBA 4, HBD 1, PSA 30.71, QED 0.68
Compound (SMILES): Fc1ccc([C@@H]2NCCOC23COC[C@H](c2ccccc2)C3)cc1
InChIKey: QRJPLDUCXKIQHR-MVGXFMOLSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from human Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 327.4, ALogP 3.43, HBA 3, HBD 1, PSA 30.49, QED 0.92
Compound (SMILES): CN(C)Cc1n[nH]nc1CN1CCOC2(CCC(c3ccccc3OC(F)(F)F)CO2)C1c1ccc(F)cc1
InChIKey: GXDHHASFXFRRTG-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from human Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 549.57, ALogP 4.77, HBA 7, HBD 1, PSA 75.74, QED 0.43
Compound (SMILES): CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](OC(=O)COc3ccccc3)[C@H]2S(=O)(=O)C1
InChIKey: LOAGATHYUGMESA-AZUAARDMSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration which is required to cause 50% inhibition of human leukocyte elastase (HLE) enzyme
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 495.51, ALogP 0.73, HBA 10, HBD 0, PSA 142.58, QED 0.3
Compound (SMILES): OCCc1cc(-c2ccccc2OCc2ccc(Br)cc2)no1
InChIKey: KSRJHOZSWOAYJW-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34158
Assay: Kd (half effective concentration) of compound against CFTR (cystic fibrosis transmembrane conductance regulator) in rat was determined
Measurement: Kd = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 374.23, ALogP 4.22, HBA 4, HBD 1, PSA 55.49, QED 0.7
Compound (SMILES): COc1ccc(C2=NNC(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: MRBFFQVXMIGKST-NWDGAFQWSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D catalytic domain cloned from human HL60 cells assessed as inhibition of cAMP hydrolysis
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 286.33, ALogP 2.12, HBA 4, HBD 1, PSA 59.92, QED 0.87
Compound (SMILES): CN1C(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C2(CCN(C(=O)c3ccccc3F)CC2)C1=O
InChIKey: YAMLMWXMDOFSKI-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity for human Tachykinin receptor 1 expressed in CHO cells
Measurement: Ki = 1479.11 nM (pChEMBL 5.829999923706055)
Descriptors: MW 531.43, ALogP 4.93, HBA 3, HBD 0, PSA 60.93, QED 0.42
Compound (SMILES): Fc1ccccc1-c1nc(S)n(Cc2ccccc2)n1
InChIKey: GXQGSOFZADPNJY-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of binding of [125I]IL8 to human recombinant CXC chemokine receptor 2 (CXCR2) expressed in HEK 293 membranes
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 285.35, ALogP 3.42, HBA 4, HBD 1, PSA 30.71, QED 0.75
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS(=O)(=O)[C@H]12
InChIKey: DEVPUMFMPVTDPD-WCBMZHEXSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of Human Leukocyte Elastase (HLE)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 319.29, ALogP -1.5, HBA 7, HBD 1, PSA 127.28, QED 0.49
Compound (SMILES): CC(=O)N(O)C/C=C/c1cccc(Oc2ccccc2)c1
InChIKey: CEUDWZXMLMKPNN-SOFGYWHQSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human PMNL
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 283.33, ALogP 3.73, HBA 3, HBD 1, PSA 49.77, QED 0.67
Compound (SMILES): Sc1nc(-c2ccccc2Cl)nn1Cc1ccccc1
InChIKey: FVFYHZXQWGVIBB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of binding of [125I]IL8 to human recombinant CXC chemokine receptor 2 (CXCR2) expressed in HEK 293 membranes
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 301.8, ALogP 3.94, HBA 4, HBD 1, PSA 30.71, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)C(CCN2CCOCC2)C(=O)NO)cc1
InChIKey: MAVRREDBECZBFO-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition activity against recombinant human stromelysin (Matrix metalloprotease-3)
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 463.56, ALogP 1.48, HBA 7, HBD 2, PSA 108.41, QED 0.41
Compound (SMILES): CCCCC(=O)c1ccc(OS(N)(=O)=O)cc1
InChIKey: SRJNCHWJUFOVPL-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of estrone sulfatase (ES)
Measurement: IC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 257.31, ALogP 1.64, HBA 4, HBD 1, PSA 86.46, QED 0.78
Compound (SMILES): COc1ccc(-n2nnnc2C(F)(F)F)cc1[C@H]1COCC2(C1)OCCN(Cc1n[nH]c(O)n1)[C@H]2c1ccc(F)cc1
InChIKey: NGVPDDZWSVJTDD-YKVDFPICSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from human Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 590.54, ALogP 3.17, HBA 11, HBD 2, PSA 136.33, QED 0.32
Compound (SMILES): CN(C)Cc1n[nH]nc1CN1CCOC2(CCC(c3ccccc3C(F)(F)F)CO2)C1c1ccc(F)cc1
InChIKey: RHLFRQYCXXEYMH-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from human Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 533.57, ALogP 4.89, HBA 6, HBD 1, PSA 66.51, QED 0.46
Compound (SMILES): N=C(N)c1ccc(O)c(Oc2cc(C(=O)O)cc(Oc3cccc(C4=NCCN4)c3)n2)c1
InChIKey: KDDSLUYCOZXRQI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency was measured against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 433.42, ALogP 2.7, HBA 8, HBD 5, PSA 163.14, QED 0.28
Compound (SMILES): Cc1c(F)c(Oc2cccc(N(C)C)c2)nc(Oc2cc(C(=N)N)ccc2O)c1F
InChIKey: INIAMHAOELUABG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human coagulation factor II (thrombin) for selectivity within coagulation cascade
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 414.41, ALogP 4.31, HBA 6, HBD 3, PSA 104.69, QED 0.41
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=O)N(C)C)c2)nc(Oc2cc(C(=N)N)ccc2N)c1F
InChIKey: JENACQRKAHXTRB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency was measured against human thrombin
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 441.44, ALogP 3.82, HBA 6, HBD 3, PSA 127.55, QED 0.3
Compound (SMILES): O=c1c(C(c2ccc3c(c2)Cc2ccccc2-3)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: BVPLYGRRAAHKCO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3'-processing of DNA by HIV-1 integrase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 500.51, ALogP 6.06, HBA 6, HBD 2, PSA 100.88, QED 0.31
Compound (SMILES): O=c1c(C(c2ccc(-c3ccccc3)cc2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: OIPHMWHPPCNNHP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3'-processing of DNA by HIV-1 integrase
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 488.5, ALogP 6.16, HBA 6, HBD 2, PSA 100.88, QED 0.31
Compound (SMILES): O=C(NCCSSCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIKey: LMAFSGDNHVBIHU-XUIWWLCJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [125I]DPCPX from adenosine A1 receptor in rat brain
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 664.4, ALogP 3.68, HBA 10, HBD 6, PSA 163.84, QED 0.06
Compound (SMILES): O=c1c(C(c2ccc(/C=C/c3ccccc3)cc2)c2c(O)oc3cc(O)ccc3c2=O)c(O)oc2cc(O)ccc12
InChIKey: SACMWROIDHEHKM-VOTSOKGWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Integration of DNA by HIV -1 integrase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 546.53, ALogP 6.07, HBA 8, HBD 4, PSA 141.34, QED 0.19
Compound (SMILES): N=C(N)c1ccc(O)c(Oc2cc(C(=O)O)cc(Oc3cccc(NCCN)c3)n2)c1
InChIKey: ZVDSLRVMLRQJHG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human coagulation factor II (thrombin) for selectivity within coagulation cascade
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 423.43, ALogP 2.72, HBA 8, HBD 6, PSA 176.8, QED 0.22
Compound (SMILES): CC1(C)CN=C(c2cccc(Oc3cc(C(=O)O)cc(Oc4cc(C(=N)N)ccc4O)n3)c2)N1
InChIKey: DKSXNOFSIREOJY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human coagulation factor II (thrombin) for selectivity within coagulation cascade
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 461.48, ALogP 3.48, HBA 8, HBD 5, PSA 163.14, QED 0.26
Compound (SMILES): Cc1cn(C)c(-c2cccc(Oc3cc(C(=O)O)cc(Oc4cc(C(=N)N)ccc4O)n3)c2)n1
InChIKey: AWLKYQIQLOMSCA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human coagulation factor II (thrombin) for selectivity within coagulation cascade
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 459.46, ALogP 4.06, HBA 8, HBD 4, PSA 156.57, QED 0.24
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cccc(C(=O)O)c2)c1F
InChIKey: JEIYIHYIBHWWHQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human coagulation factor II (thrombin) for selectivity within coagulation cascade
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 399.35, ALogP 4.24, HBA 5, HBD 3, PSA 118.52, QED 0.42
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cccc(C(N)=O)c2)c1F
InChIKey: SQMDPBNOJWCMCP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency was measured against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 398.37, ALogP 3.64, HBA 5, HBD 3, PSA 124.31, QED 0.43
Compound (SMILES): COc1ccc(N(C)C)cc1Oc1nc(Oc2cccc(C(=N)N)c2)c(F)c(C)c1F
InChIKey: IOHKPLHIERUXSO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human coagulation factor II (thrombin) for selectivity within coagulation cascade
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 428.44, ALogP 4.61, HBA 6, HBD 2, PSA 93.69, QED 0.42
Compound (SMILES): Cc1ccc(N(C)C)cc1Oc1nc(Oc2cccc(C(=N)N)c2)c(F)c(C)c1F
InChIKey: WYQAYIFHHPIPKG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human coagulation factor II (thrombin) for selectivity within coagulation cascade
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 412.44, ALogP 4.91, HBA 5, HBD 2, PSA 84.46, QED 0.44
Compound (SMILES): CN1CCN=C1c1cccc(Oc2cc(C(=O)O)cc(Oc3cc(C(=N)N)ccc3O)n2)c1
InChIKey: RFXKVRQVMAZJNN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency was measured against human thrombin
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 447.45, ALogP 3.05, HBA 8, HBD 4, PSA 154.35, QED 0.32
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@@H](CC(=O)O)Cc1ccc(N=[N+]=[N-])c(I)c1
InChIKey: RBKOVSVWZBUZBV-FKRPALPOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards CCK-A receptor in rat pancreas membrane using Hunter labelled CCK-8S assay
Measurement: Ki = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 724.6, ALogP 6.77, HBA 5, HBD 4, PSA 169.28, QED 0.07
Compound (SMILES): O=C(O)c1ccc(B(O)O)cc1
InChIKey: SIAVMDKGVRXFAX-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 165.94
Compound (SMILES): Cc1c(C)n([C@@H](C)c2ccccc2)c2nc(-c3ccccc3)nc(N)c12
InChIKey: RIUJMAVYUMOPIM-INIZCTEOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Radioligand binding assay for [3H]NECA affinity towards adenosine A2A receptor of rat striatum
Measurement: Ki = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 342.45, ALogP 4.91, HBA 4, HBD 1, PSA 56.73, QED 0.58
Compound (SMILES): Cc1c(C)n([C@H](C)c2ccccc2)c2nc(-c3ccccc3)nc(N)c12
InChIKey: RIUJMAVYUMOPIM-MRXNPFEDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor from rat brain membrane using [3H]R-PIA as radioligand
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 342.45, ALogP 4.91, HBA 4, HBD 1, PSA 56.73, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(C(N)=O)[nH]c3ccc(Cl)cc23)cc1
InChIKey: ISDVLXGUCZEBAA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Activity to inhibit HIV-1 Reverse transcriptase activity in K103N
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 348.81, ALogP 3.06, HBA 3, HBD 2, PSA 93.02, QED 0.76
Compound (SMILES): CCOC(=O)c1cccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(C)c2F)c1
InChIKey: CUTZXEYKAIJABC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human coagulation factor II (thrombin) for selectivity within coagulation cascade
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 427.41, ALogP 4.71, HBA 6, HBD 2, PSA 107.52, QED 0.32
Compound (SMILES): CCOC(=O)c1ccc(N(C)C)cc1Oc1nc(Oc2cccc(C(=N)N)c2)c(F)c(C)c1F
InChIKey: OUEPAPJLNZFRJB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human coagulation factor II (thrombin) for selectivity within coagulation cascade
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 470.48, ALogP 4.78, HBA 7, HBD 2, PSA 110.76, QED 0.28
Compound (SMILES): O=C(O)c1ccccc1C(=O)c1ccc(F)cc1
InChIKey: FJAZVXUPZQSZKI-UHFFFAOYSA-N
Target: Beta-lactamase VIM-2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9K2N0
Assay: Inhibition of Pseudomonas aeruginosa 301-5473 metallo-beta-lactamase VIM-2 expressed in Escherichia coli BL21(DE3) using nitrocefin as substrate preincubated for 5 mins followed by substrate addition measured every 17 secs for 20 mins by microplate reader analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 244.22, ALogP 2.75, HBA 2, HBD 1, PSA 54.37, QED 0.84
Compound (SMILES): Cc1c(F)c(Oc2ccccc2)nc(Oc2cccc(C(=N)N)c2)c1F
InChIKey: SZLVLFLVQNHHRF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency was measured against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 355.34, ALogP 4.54, HBA 4, HBD 2, PSA 81.22, QED 0.52
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(Cl)c(N(C)C)c2)c1F
InChIKey: FSAVSWNPMVQPTJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human coagulation factor II (thrombin) for selectivity within coagulation cascade
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 432.86, ALogP 5.26, HBA 5, HBD 2, PSA 84.46, QED 0.41
Compound (SMILES): Nc1ccc2c(c1)Cc1ccccc1-2
InChIKey: CFRFHWQYWJMEJN-UHFFFAOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 181.24, ALogP 2.84, HBA 1, HBD 1, PSA 26.02, QED 0.53
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC
InChIKey: JTVPZMFULRWINT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 328.43, ALogP 1.17, HBA 5, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): CC12CCC3C(CCC4=CCCCC43C(F)F)C1CCC2=O
InChIKey: KMFWEHJTLFYKGK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity for human placental microsome cytochrome P450 19A1 with 1 uM [1-beta-3H]-androstenedione
Measurement: Ki = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 308.41, ALogP 5.15, HBA 1, HBD 0, PSA 17.07, QED 0.61
Compound (SMILES): CCCc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(C(=N)NN)cc2)C(=O)N(C)C2CCCC2)cc1
InChIKey: IFLMQBXLILBRQM-QHCPKHFHSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against bovine trypsin was determined in vitro
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 485.65, ALogP 2.72, HBA 5, HBD 4, PSA 128.38, QED 0.18