lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
InChIKey: RCINICONZNJXQF-MZXODVADSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Inhibition of human OATP1B1-mediated [3H]estrone 3-sulfate at after 5 mins by Dixon plot method
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 853.92, ALogP 3.74, HBA 14, HBD 4, PSA 221.29, QED 0.13
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O
InChIKey: GMVPRGQOIOIIMI-DWKJAMRDSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.49, ALogP 3.48, HBA 4, HBD 3, PSA 94.83, QED 0.35
Compound (SMILES): Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl
InChIKey: ACGUYXCXAPNIKK-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: DRUGMATRIX: Adrenergic Alpha-2C radioligand binding (ligand: [3H] MK-912)
Measurement: IC50 = 6975.4 nM (pChEMBL 5.159999847412109)
Descriptors: MW 406.91, ALogP 6.61, HBA 2, HBD 2, PSA 40.46, QED 0.55
Compound (SMILES): Oc1c(I)cc(Cl)c2cccnc12
InChIKey: QCDFBFJGMNKBDO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 305.5, ALogP 3.2, HBA 2, HBD 1, PSA 33.12, QED 0.76
Compound (SMILES): COc1ccc2cccc(CCNC(C)=O)c2c1
InChIKey: YJYPHIXNFHFHND-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human EDNRB in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 243.31, ALogP 2.53, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: RKWGIWYCVPQPMF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 276.75, ALogP 1.74, HBA 3, HBD 2, PSA 75.27, QED 0.88
Compound (SMILES): CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1
InChIKey: BLJRIMJGRPQVNF-JTQLQIEISA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP12177 from human beta2 ADR expressed in HEK293T cell membrane after 90 mins by scintillation counting
Measurement: Ki = 0.2089 nM (pChEMBL 9.680000305175781)
Descriptors: MW 316.43, ALogP 0.5, HBA 8, HBD 2, PSA 79.74, QED 0.79
Compound (SMILES): CC(C)NCC(O)COc1cccc2[nH]ccc12
InChIKey: JZQKKSLKJUAGIC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 248.33, ALogP 1.91, HBA 3, HBD 3, PSA 57.28, QED 0.73
Compound (SMILES): C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O
InChIKey: APKFDSVGJQXUKY-INPOYWNPSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 924.09, ALogP 0.71, HBA 17, HBD 12, PSA 319.61, QED 0.17
Compound (SMILES): NCCc1c[nH]cn1
InChIKey: NTYJJOPFIAHURM-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing G-alphai2 and G-beta1gamma2 incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 111.15, ALogP -0.09, HBA 2, HBD 2, PSA 54.7, QED 0.56
Compound (SMILES): Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: BYBLEWFAAKGYCD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: DRUGMATRIX: Muscarinic M1 radioligand binding (ligand: [3H] N-Methylscopolamine)
Measurement: IC50 = 3971 nM (pChEMBL 5.400000095367432)
Descriptors: MW 416.13, ALogP 6.45, HBA 3, HBD 0, PSA 27.05, QED 0.46
Compound (SMILES): CC(c1cc2ccccc2s1)N(O)C(N)=O
InChIKey: MWLSOWXNZPKENC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory concentration against human platelet 5-lipoxygenase in dog whole blood
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 236.3, ALogP 2.73, HBA 3, HBD 2, PSA 66.56, QED 0.62
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
InChIKey: PIJVFDBKTWXHHD-HIFRSBDPSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 275.35, ALogP 1.77, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2
InChIKey: YLJREFDVOIBQDA-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1 using o-nitrophenylacetate as substrate by spectrophotometry analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: ADEBPBSSDYVVLD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIKey: PCZOHLXUXFIOCF-BXMDZJJMSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.55, ALogP 4.2, HBA 5, HBD 1, PSA 72.83, QED 0.67
Compound (SMILES): COC1=C(N)C(=O)c2nc(-c3nc(C(=O)O)c(C)c(-c4ccc(OC)c(OC)c4O)c3N)ccc2C1=O
InChIKey: PVYJZLYGTZKPJE-UHFFFAOYSA-N
Target: Histone acetyltransferase p300/Hypoxia-inducible factor 1-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09472
Assay: Inhibition of HIF-1alpha(unknown origin)/human p300 CH1 domain (323 to 423 residues) PPI extracted from Escherichia coli incubated for 1 hr by SpectraMax iD5 MultiMode microplate reader analysis
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 506.47, ALogP 2.32, HBA 11, HBD 4, PSA 197.18, QED 0.38
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2nc[nH]c21
InChIKey: APIXJSLKIYYUKG-UHFFFAOYSA-N
Target: PDE5A/PDE6C (CHIMERIC PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of recombinant human His6-tagged PDE5A (535 to 786 residues)/PDE6C expressed in Escherichia coli BL21-CodonPlus cells using [3H]cGMP as substrate
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 222.25, ALogP 0.08, HBA 5, HBD 1, PSA 72.68, QED 0.78
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIKey: PCZOHLXUXFIOCF-BXMDZJJMSA-N
Target: Integrin alpha-L/beta-2 (LFA-1) (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of human integrin alphaL beta2 assessed as reduction in integrin alphaL beta2/ICAM1 protein-protein interaction by ELISA
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 404.55, ALogP 4.2, HBA 5, HBD 1, PSA 72.83, QED 0.67
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC
InChIKey: TTWJBBZEZQICBI-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Binding affinity against 5-hydroxytryptamine 3 receptor using [3H]BRL-43694 in rat posterior cortex
Measurement: Ki = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 299.8, ALogP 2, HBA 4, HBD 2, PSA 67.59, QED 0.76
Compound (SMILES): CCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CC)c1=O
InChIKey: ALAWEPCLEBECQL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human A3 receptor expressed in human HeLa cell membranes incubated for 180 mins by radioligand binding competition assay
Measurement: Ki = 1722 nM (pChEMBL 5.760000228881836)
Descriptors: MW 276.34, ALogP 1.58, HBA 5, HBD 1, PSA 72.68, QED 0.92
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2)C(CCSCc2ccccc2)C(=O)NO)cc1
InChIKey: MAOGHLYYLNCNCI-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of human matrix metalloprotease-9
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 557.69, ALogP 3.2, HBA 7, HBD 3, PSA 125.04, QED 0.16
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccc(F)cc4)cc23)CC1
InChIKey: MDMJLMDBRQXOOI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 351.43, ALogP 4.37, HBA 2, HBD 2, PSA 48.13, QED 0.74
Compound (SMILES): CN1CCC(c2c[nH]c3cnc(NC(=O)c4ccc(F)cc4)nc23)CC1
InChIKey: QVHRBLXNOGAPKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 353.4, ALogP 3.16, HBA 4, HBD 2, PSA 73.91, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C(CCSCc2ccsc2)C(=O)NO)cc1
InChIKey: NQHPVFGLBXTGFR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of human matrix metalloprotease-9
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 472.65, ALogP 3.6, HBA 7, HBD 2, PSA 95.94, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C(CCSCc2cccnc2)C(=O)NO)cc1
InChIKey: SSFOEYVZLXDDTG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of human matrix metalloprotease-9
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 467.61, ALogP 2.93, HBA 7, HBD 2, PSA 108.83, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C(CCSCc2cccc(OC)c2)C(=O)NO)cc1
InChIKey: ACXYSVKNGLLDLY-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of human matrix metalloprotease-9
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 496.65, ALogP 3.55, HBA 7, HBD 2, PSA 105.17, QED 0.25
Compound (SMILES): CC1CCC(C(C)C)C(OC(=O)Cc2ccncc2)C1
InChIKey: LMEZSWOUANEVQS-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of human placental Cytochrome P450 19A1.
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 275.39, ALogP 3.63, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4cccc(F)c4)nc23)CC1
InChIKey: ZOQSROUPADLHKR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 352.41, ALogP 3.76, HBA 3, HBD 2, PSA 61.02, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C(CCSCc2c(F)c(F)c(F)c(F)c2F)C(=O)NO)cc1
InChIKey: AGLYKFTUNLOGBT-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of human matrix metalloprotease-9
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 556.58, ALogP 4.23, HBA 6, HBD 2, PSA 95.94, QED 0.1
Compound (SMILES): N=C(N)c1ccc2cccc(N)c2c1
InChIKey: JXOUQPJAWDJHOP-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against trypsin
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 185.23, ALogP 1.71, HBA 2, HBD 3, PSA 75.89, QED 0.36
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4cccc([N+](=O)[O-])c4)nc23)CC1
InChIKey: HQXYOWRNDBMCID-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 379.42, ALogP 3.53, HBA 5, HBD 2, PSA 104.16, QED 0.53
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc2[nH]cc(C3CCN(C)CC3)c2n1
InChIKey: WSZSOPNGNAEERM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 348.45, ALogP 3.93, HBA 3, HBD 2, PSA 61.02, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)N2CCOCC2)C(CCSCc2ccccc2)C(=O)NO)cc1
InChIKey: AXBFSSCCVFPFFC-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of human matrix metalloprotease-9
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 537.66, ALogP 1.74, HBA 8, HBD 2, PSA 125.48, QED 0.24
Compound (SMILES): [Br-].[Br-].c1ccc2c[n+](CCCCCCCCCCC[n+]3ccc4ccccc4c3)ccc2c1
InChIKey: ZPBHQPNFUBDTFU-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity nicotinic acetylcholine receptor alpha-7 was evaluated by its ability to inhibit [3H]methyllycaconitine ([3H]-MLA) binding to rat brain membranes
Measurement: Ki = 5460 nM (pChEMBL 5.260000228881836)
Descriptors: MW 412.62, ALogP 6.78, HBA 0, HBD 0, PSA 7.76, QED 0.18
Compound (SMILES): CC(C)CN(C(CCSCc1ccccc1)C(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: MVTUAPMXVXQWFM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of human matrix metalloprotease-13
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 512.7, ALogP 5.2, HBA 5, HBD 2, PSA 86.71, QED 0.2
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccccc4)nc23)CC1
InChIKey: DNVFWFHVRZWNQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 334.42, ALogP 3.62, HBA 3, HBD 2, PSA 61.02, QED 0.77
Compound (SMILES): [Br-].[Br-].c1ccc2c[n+](CCCCCCCCCCCC[n+]3ccc4ccccc4c3)ccc2c1
InChIKey: LGGXXHMJIVFCHF-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity nicotinic acetylcholine receptor alpha-7 was evaluated by its ability to inhibit [3H]methyllycaconitine ([3H]-MLA) binding to rat brain membranes
Measurement: Ki = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 426.65, ALogP 7.17, HBA 0, HBD 0, PSA 7.76, QED 0.16
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C(CCS(=O)(=O)Cc2ccccc2)C(=O)NO)cc1
InChIKey: NKRKWSFHPLAZOP-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of human matrix metalloprotease-9
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 498.62, ALogP 2.22, HBA 7, HBD 2, PSA 130.08, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C(CCSCc2ccccc2)C(=O)NO)cc1
InChIKey: TWQZYQBXMVVVCY-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of human matrix metalloprotease-9
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 466.63, ALogP 3.54, HBA 6, HBD 2, PSA 95.94, QED 0.28
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)cc1
InChIKey: PXDJFHKHAHQLSC-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of AAK1 (unknown origin) using Fos-Nfluc, Cfluc-kinase and rabbit reticulate lysate system after 1 hr by split luciferase assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 370.43, ALogP 2.95, HBA 4, HBD 3, PSA 103.95, QED 0.64
Compound (SMILES): COc1ccc2ccc(C(=N)N)cc2c1-c1cnn(S(C)(=O)=O)c1
InChIKey: KQUXAFOLFXHVQN-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against trypsin
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 344.4, ALogP 1.8, HBA 6, HBD 2, PSA 111.06, QED 0.55
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccccc3)ccc2c1
InChIKey: AECPTICWHONWNW-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against trypsin
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 289.34, ALogP 3.38, HBA 2, HBD 3, PSA 78.97, QED 0.51
Compound (SMILES): COc1ccc2ccc(C(=N)N)cc2c1C1CCOC1
InChIKey: ADSBUUURIYITQD-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against trypsin
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 270.33, ALogP 2.64, HBA 3, HBD 2, PSA 68.33, QED 0.67
Compound (SMILES): COc1ccc2ccc(C(=N)N)cc2c1-c1ccoc1
InChIKey: KUHZANJYTBINPR-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against trypsin
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 266.3, ALogP 3.39, HBA 3, HBD 2, PSA 72.24, QED 0.56
Compound (SMILES): CCC(=O)Nc1ccc2[nH]cc(C3CCN(C)CC3)c2n1
InChIKey: ORJIHHLJBCQRBS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 286.38, ALogP 2.72, HBA 3, HBD 2, PSA 61.02, QED 0.91
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NCc2cc(OC)cc(OC)c2)C(CCSCc2ccccc2)C(=O)NO)cc1
InChIKey: PONKMSIAUNHYAM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of human matrix metalloprotease-9
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 617.75, ALogP 3.22, HBA 9, HBD 3, PSA 143.5, QED 0.13
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccoc4)nc23)CC1
InChIKey: BUNPANXQBOTFPV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 324.38, ALogP 3.22, HBA 4, HBD 2, PSA 74.16, QED 0.78
Compound (SMILES): CCNc1nc2c(C)c(C)c(O)c(Cc3cccnc3)c2s1
InChIKey: GVICCSAPBVEDOP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Tested for inhibitory activity against 5-lipoxygenase in microsome of RBL-1 cells
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 313.43, ALogP 4.04, HBA 5, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccncc4)nc23)CC1
InChIKey: UJDAYRGTKPOMIU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 335.41, ALogP 3.02, HBA 4, HBD 2, PSA 73.91, QED 0.77
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccccc3)cc(-c3ccoc3)c2c1
InChIKey: QJVPWUIKUDMGJM-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against trypsin
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 355.4, ALogP 4.64, HBA 3, HBD 3, PSA 92.11, QED 0.37
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccccn4)nc23)CC1
InChIKey: SVTBFKBDZPYGIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 335.41, ALogP 3.02, HBA 4, HBD 2, PSA 73.91, QED 0.77
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)c2cc1OC
InChIKey: SOTRSERIYXCWEZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.46, ALogP 2.87, HBA 7, HBD 1, PSA 103.61, QED 0.69
Compound (SMILES): CC(C)Oc1cccc(NC(=O)c2cc(C3CCOC3)c3cc(C(=N)N)ccc3c2)c1
InChIKey: HLWKBMWAJJZWIT-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against trypsin
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 417.51, ALogP 4.67, HBA 4, HBD 3, PSA 97.43, QED 0.4
Compound (SMILES): CCSc1cc(-c2cc(C(=O)Nc3ccccc3)cc3ccc(C(=N)N)cc23)co1
InChIKey: PTCHEYWURWFAME-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against trypsin
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 415.52, ALogP 5.75, HBA 4, HBD 3, PSA 92.11, QED 0.21
Compound (SMILES): CCS(=O)(=O)c1cc(-c2cc(C(=O)Nc3ccccc3)cc3ccc(C(=N)N)cc23)co1
InChIKey: VGKVWATXDPBYQQ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against trypsin
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 447.52, ALogP 4.43, HBA 5, HBD 3, PSA 126.25, QED 0.3
Compound (SMILES): CN1CCN(C(=O)c2cn(Cc3cncn3Cc3ccc4c(c3)OCO4)cc2-c2cccc3ccccc23)CC1
InChIKey: HWLBLFBLGGVDBT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 in liver microsomes
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 533.63, ALogP 4.72, HBA 7, HBD 0, PSA 64.76, QED 0.32
Compound (SMILES): CC(=O)Nc1ncc2[nH]cc(C3CCN(C)CC3)c2n1
InChIKey: QPPKZPPBKXTTNB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 273.34, ALogP 1.73, HBA 4, HBD 2, PSA 73.91, QED 0.87
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C
InChIKey: QHMBKCCJSCSGHG-BQXGFVACSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Binding affinity to Human immunodeficiency virus 1 protease by SPR biosensor interaction analysis at pH 7.4
Measurement: Kd = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 614.74, ALogP 0.65, HBA 8, HBD 6, PSA 175.32, QED 0.15
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NCc2c(OC)cc(OC)cc2OC)C(CCSCc2ccccc2)C(=O)NO)cc1
InChIKey: UGEYJONPMBOKNN-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of human matrix metalloprotease-9
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 647.77, ALogP 3.23, HBA 10, HBD 3, PSA 152.73, QED 0.11
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: JDXUSWQJCGTBLN-ZCNNSNEGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 502.62, ALogP 0.85, HBA 6, HBD 4, PSA 169.21, QED 0.15
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(C(C)C)cc4)CC3)c2cc1OC
InChIKey: CDPYJPHBGSGNJS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.53, ALogP 4.12, HBA 6, HBD 1, PSA 79.82, QED 0.65
Compound (SMILES): CCCN1Cc2c(C)cccc2[C@@H]2c3cc(O)c(O)cc3CC[C@H]21
InChIKey: IURHNFGBYOFFDB-WIYYLYMNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity at mutant D2 receptor (S193A) in C6 (glioma) cell membranes.
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 323.44, ALogP 4.08, HBA 3, HBD 2, PSA 43.7, QED 0.82
Compound (SMILES): [Br-].[Br-].c1cc[n+](CCCCCCCCC[n+]2ccccc2)cc1
InChIKey: UOOOOWOODBZUKX-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity nicotinic acetylcholine receptor alpha-7 was evaluated by its ability to inhibit [3H]methyllycaconitine ([3H]-MLA) binding to rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 284.45, ALogP 3.69, HBA 0, HBD 0, PSA 7.76, QED 0.46
Compound (SMILES): C#CCN(Cc1ccc2nc[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: AOGOUTMDEVCZHA-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Binding affinity against Thymidylate synthase was measured in vitro
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 462.46, ALogP 1.61, HBA 6, HBD 4, PSA 152.69, QED 0.33
Compound (SMILES): CCNc1nc2c(C)c(Cc3cccnc3)c(O)c(C)c2s1
InChIKey: JRQGTFOVYZJVQO-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Tested for inhibitory activity against thromboxane A2 (TXA2) synthetase in microsome of human platelets
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 313.43, ALogP 4.04, HBA 5, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: JNZPDTSWERXJKG-LJWNLINESA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity towards mouse Melanocortin-5 receptor (mMC5R)
Measurement: EC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 686.78, ALogP -1.19, HBA 8, HBD 9, PSA 281.25, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: AWPSZBFASWADLU-LJWNLINESA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity towards mouse Melanocortin-5 receptor (mMC5R)
Measurement: EC50 = 36100 nM (pChEMBL 4.440000057220459)
Descriptors: MW 686.78, ALogP -1.19, HBA 8, HBD 9, PSA 281.25, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ZACRQOAPRSMDDR-CQJMVLFOSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity towards mouse Melanocortin-5 receptor (mMC5R)
Measurement: EC50 = 41200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 675.75, ALogP -1.86, HBA 8, HBD 10, PSA 297.04, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: UBLNHOLZZIWLTH-KMSCUOMXSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity towards mouse Melanocortin-5 receptor (mMC5R)
Measurement: EC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 761.89, ALogP 1.08, HBA 7, HBD 9, PSA 268.36, QED 0.03
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)C1CCCCC1
InChIKey: PBMZSYYXSHEKKY-GBESFXJTSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 494.64, ALogP 1.19, HBA 6, HBD 4, PSA 169.21, QED 0.15
Compound (SMILES): Cc1cn(C2OC(CO[Si](C)(C)C(C)(C)C)CC2O[Si](C)(C)C(C)(C)C)c(=O)n(CC(=O)O)c1=O
InChIKey: IHXAFBNVJSPXTN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNA-dependent DNA polymerase activity
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 528.8
Compound (SMILES): CCC(C(=O)NO)N(CC(C)C)S(=O)(=O)c1ccc(OC)cc1
InChIKey: FCYBWLNLMVDLRH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of human matrix metalloprotease-9
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 344.43, ALogP 1.63, HBA 5, HBD 2, PSA 95.94, QED 0.55
Compound (SMILES): C=CC1[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)CC1(C)C
InChIKey: BMPCLJPYXFVWKY-ARLHGKGLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human matrix metalloprotease-9
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 354.43, ALogP 1.4, HBA 5, HBD 2, PSA 95.94, QED 0.47
Compound (SMILES): N=C(N)c1ccc2ccccc2c1
InChIKey: URXJHZXEUUFNKM-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Binding affinity towards P-kallikrein
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 170.22, ALogP 2.12, HBA 1, HBD 2, PSA 49.87, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(C)(C)C(CO)[C@@H]2C(=O)NO)cc1
InChIKey: VOEOVKSVTSGALB-ZGTCLIOFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human matrix metalloprotease-9
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 358.42, ALogP 0.21, HBA 6, HBD 3, PSA 116.17, QED 0.51
Compound (SMILES): COc1ccc(CSCC2[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(OC)cc3)CC2(C)C)cc1
InChIKey: WNQMYJZKTYVQPU-BPGUCPLFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human matrix metalloprotease-9
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 494.64, ALogP 3.16, HBA 7, HBD 2, PSA 105.17, QED 0.41
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(C)(C)C([C@H](O)CSc3ccccc3)[C@@H]2C(=O)NO)cc1
InChIKey: ZPNXAVJYHSAOKF-YSSMNDQQSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human matrix metalloprotease-9
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 480.61, ALogP 2.37, HBA 7, HBD 3, PSA 116.17, QED 0.3
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)C(c1ccccc1)c1ccccc1
InChIKey: JDVCDJBHKUIJSL-UJWBSGRQSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity towards mouse Melanocortin-5 receptor (mMC5R)
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 761.89, ALogP 1.01, HBA 7, HBD 9, PSA 268.36, QED 0.03
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)ccc[n+]2CCCCCCCCCCCC[n+]1cccc2ccccc21
InChIKey: WSJDGYQMKFQVEE-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity nicotinic acetylcholine receptor alpha-7 was evaluated by its ability to inhibit [3H]methyllycaconitine ([3H]-MLA) binding to rat brain membranes
Measurement: Ki = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 426.65, ALogP 7.17, HBA 0, HBD 0, PSA 7.76, QED 0.16
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)c1ccc(F)cc1
InChIKey: UNTYULOIKNKYHN-GBESFXJTSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 506.58, ALogP 1.12, HBA 6, HBD 4, PSA 169.21, QED 0.16
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1Cc2ccccc2CN1
InChIKey: WXVYOXMMXUJYLQ-BZSNNMDCSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: In vitro Enzyme Inhibitory activity measured against Coagulation factor X
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 414.51, ALogP -0.36, HBA 5, HBD 5, PSA 140.41, QED 0.17
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(C)(C)C([C@@H](O)CSc3ccccc3)[C@@H]2C(=O)NO)cc1
InChIKey: ZPNXAVJYHSAOKF-SJBAFXMYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human matrix metalloprotease-9
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 480.61, ALogP 2.37, HBA 7, HBD 3, PSA 116.17, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(C)(C)C(COCc3ccccc3)[C@@H]2C(=O)NO)cc1
InChIKey: ZAVWWISQYKVWCT-GFOWMXPYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human matrix metalloprotease-9
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 448.54, ALogP 2.43, HBA 6, HBD 2, PSA 105.17, QED 0.47
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c1ccc1ccccc12
InChIKey: KKTZALUTXUZPSN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of Mammalian target of Rapamycin mTOR
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 281.31, ALogP 2.78, HBA 4, HBD 0, PSA 42.68, QED 0.64
Compound (SMILES): CC(C)CN(C(CCSCc1ccccc1)C(=O)NO)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: XOOXBIFEOHDRHE-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of human matrix metalloprotease-9
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 528.7, ALogP 5.32, HBA 6, HBD 2, PSA 95.94, QED 0.18
Compound (SMILES): CC(C)CN(C(CCSCc1ccccc1)C(=O)NO)S(=O)(=O)c1ccc(Br)cc1
InChIKey: KCKFHONGIZWYTN-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of human matrix metalloprotease-9
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 515.5, ALogP 4.29, HBA 5, HBD 2, PSA 86.71, QED 0.26
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)nc23)CC1
InChIKey: JAYOKUDGYAUIEC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 379.42, ALogP 3.53, HBA 5, HBD 2, PSA 104.16, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NC(c2ccccc2)c2ccccc2)C(CCSCc2ccccc2)C(=O)NO)cc1
InChIKey: WHTRIFCXCJYQKX-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of human matrix metalloprotease-13
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 633.79, ALogP 4.79, HBA 7, HBD 3, PSA 125.04, QED 0.1
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)C4CC4)nc23)CC1
InChIKey: LVNGFTRMMWFHRF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 298.39, ALogP 2.72, HBA 3, HBD 2, PSA 61.02, QED 0.92
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C(CCSCc2ccc(OCc3ccccc3)cc2)C(=O)NO)cc1
InChIKey: CQIQKDQFHVTTKM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of human matrix metalloprotease-13
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 572.75, ALogP 5.12, HBA 7, HBD 2, PSA 105.17, QED 0.15
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccc(C#N)cc4)nc23)CC1
InChIKey: CDOSRLXPFHPFFJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 359.43, ALogP 3.5, HBA 4, HBD 2, PSA 84.81, QED 0.75
Compound (SMILES): NC(N)=NCCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)c1ccccc1
InChIKey: GOZOOJYBIIQGLI-HRCADAONSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 388.47, ALogP -0.59, HBA 5, HBD 4, PSA 156.9, QED 0.19
Compound (SMILES): [Br-].[Br-].c1ccc2c[n+](CCCCCCCCC[n+]3ccc4ccccc4c3)ccc2c1
InChIKey: DGMQDIYAUICBAP-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity nicotinic acetylcholine receptor alpha-7 was evaluated by its ability to inhibit [3H]methyllycaconitine ([3H]-MLA) binding to rat brain membranes
Measurement: Ki = 5950 nM (pChEMBL 5.21999979019165)
Descriptors: MW 384.57, ALogP 6, HBA 0, HBD 0, PSA 7.76, QED 0.23
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)ccc[n+]2CCCCCCCCCCC[n+]1cccc2ccccc21
InChIKey: AGHYTYHVVBPCJJ-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE by modified Ellman's method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 412.62, ALogP 6.78, HBA 0, HBD 0, PSA 7.76, QED 0.18
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4cccs4)nc23)CC1
InChIKey: ZILUQQBNFFJRLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 340.45, ALogP 3.69, HBA 4, HBD 2, PSA 61.02, QED 0.76
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccsc4)nc23)CC1
InChIKey: MFHQYQOIPCWNJA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 340.45, ALogP 3.69, HBA 4, HBD 2, PSA 61.02, QED 0.76
Compound (SMILES): CCCCn1c(=O)c2nc(C34CC5CC(CC3C5)C4)[nH]c2n(CCCC)c1=O
InChIKey: HCNHZOGZOBKLPY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to human adenosine A2B receptor by radioligand displacement assay
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 384.52, ALogP 3.56, HBA 5, HBD 1, PSA 72.68, QED 0.79
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)C4CCCC4)nc23)CC1
InChIKey: ZWNFGXDUPNOZMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 326.44, ALogP 3.5, HBA 3, HBD 2, PSA 61.02, QED 0.91
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)C4CCC4)nc23)CC1
InChIKey: CGNOEAKWDFGWNP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 312.42, ALogP 3.11, HBA 3, HBD 2, PSA 61.02, QED 0.92
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3[nH]cc(C4CCN(C)CC4)c3n2)c1
InChIKey: JZEMGYDWCXCAQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 348.45, ALogP 3.93, HBA 3, HBD 2, PSA 61.02, QED 0.75
Compound (SMILES): C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C.[Br-].[Br-]
InChIKey: HLXQFVXURMXRPU-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity nicotinic acetylcholine receptor alpha-7 was evaluated by its ability to inhibit [3H]methyllycaconitine ([3H]-MLA) binding to rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 258.49, ALogP 3.52, HBA 0, HBD 0, PSA 0, QED 0.39
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccccc1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: LGMHHHCIIPHTFW-NREVGYPESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Selectivity for their inhibitory potency against human renin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 735.93, ALogP 4.64, HBA 7, HBD 6, PSA 157.89, QED 0.08
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccccc3)cc(C3CCOC3)c2c1
InChIKey: CDJBWPMAVJSWPS-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against trypsin
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 359.43, ALogP 3.88, HBA 3, HBD 3, PSA 88.2, QED 0.49
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)ccc[n+]2CCCCCCCCC[n+]1cccc2ccccc21
InChIKey: MELXFZCPTHLTNJ-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE by modified Ellman's method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 384.57, ALogP 6, HBA 0, HBD 0, PSA 7.76, QED 0.23
Compound (SMILES): CNc1nc2c(Cc3cccnc3)c(C)c(O)c(C)c2s1
InChIKey: IONAQTGMWFXHIX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Tested for inhibitory activity against 5-lipoxygenase in microsome of RBL-1 cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 299.4, ALogP 3.65, HBA 5, HBD 2, PSA 58.04, QED 0.77
Compound (SMILES): C[N+](C)(C)CCCCCC[N+](C)(C)C.[Cl-].[Cl-]
InChIKey: PYIHTIJNCRKDBV-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity nicotinic acetylcholine receptor alpha-7 was evaluated by its ability to inhibit [3H]methyllycaconitine ([3H]-MLA) binding to rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 202.39, ALogP 1.96, HBA 0, HBD 0, PSA 0, QED 0.44
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)c1ccc(O)cc1
InChIKey: QVDOSWZUBZJJCH-YTQUADARSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 504.59, ALogP 0.69, HBA 7, HBD 5, PSA 189.44, QED 0.13
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NCc2cccnc2)C(CCSCc2ccccc2)C(=O)NO)cc1
InChIKey: MMOBDSFVSOBMOV-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of human matrix metalloprotease-9
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 558.68, ALogP 2.59, HBA 8, HBD 3, PSA 137.93, QED 0.16
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: POSGXQYVXRDBTO-OBAATPRFSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity towards mouse Melanocortin-5 receptor (mMC5R)
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 609.69, ALogP -1.81, HBA 7, HBD 9, PSA 268.36, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NC1(C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)CCc2ccccc2C1
InChIKey: MXPMNTOAZLMXKC-KUYBKGITSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity towards mouse Melanocortin-5 receptor (mMC5R)
Measurement: EC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 711.83, ALogP -0.27, HBA 7, HBD 9, PSA 268.36, QED 0.04
Compound (SMILES): [Br-].[Br-].c1cc[n+](CCCCCCCCCCC[n+]2ccccc2)cc1
InChIKey: RCBQYFFDMCXGIU-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE after 5 mins by noncompetitive Lineweaver-Burke plot analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 312.5, ALogP 4.47, HBA 0, HBD 0, PSA 7.76, QED 0.4
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)c1ccccc1
InChIKey: YXCLDFLLWJXJPD-LJWNLINESA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity towards mouse Melanocortin-5 receptor (mMC5R)
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 671.76, ALogP -0.45, HBA 7, HBD 9, PSA 268.36, QED 0.04
Compound (SMILES): COc1cccc(-c2cn(-c3ccc(CCN(C)CCO)cc3)c3ncnc(N)c23)c1
InChIKey: DYVPNYHYZSMFSR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Tested in vitro for inhibition of serine/threonine kinase Cdc2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.51, ALogP 3.14, HBA 7, HBD 2, PSA 89.43, QED 0.46
Compound (SMILES): CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](/C=C/C(=O)N[C@@H]1CCCCNC1=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: BHCJHYIMNHXLOM-WVDRJWPYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: In vitro binding affinity towards Human Tachykinin receptor 2
Measurement: Ki = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 624.41, ALogP 6.06, HBA 3, HBD 2, PSA 78.51, QED 0.29
Compound (SMILES): CN[C@@H]1CCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)C1
InChIKey: HWYZEJDWSUNZPS-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human cloned Histamine H3 receptor
Measurement: Ki = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 335.45, ALogP 3.29, HBA 4, HBD 1, PSA 48.29, QED 0.79
Compound (SMILES): N#Cc1ccc(-c2ccc(OCCCN3CC4CNCC4C3)cc2)cc1
InChIKey: IVRXDSYEBGHJBD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human cloned Histamine H3 receptor
Measurement: Ki = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 347.46, ALogP 3.15, HBA 4, HBD 1, PSA 48.29, QED 0.82
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)[C@H](CCSCc2ccccc2)C(=O)NO)cc1
InChIKey: TWQZYQBXMVVVCY-OAQYLSRUSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human matrix metalloprotease-9
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 466.63, ALogP 3.54, HBA 6, HBD 2, PSA 95.94, QED 0.28