lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc2[nH]cc(C3CCN(C)CC3)c2n1
InChIKey: KAKUZBQFLJYLJD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 364.45, ALogP 3.63, HBA 4, HBD 2, PSA 70.25, QED 0.74
Compound (SMILES): O=C(NCCCc1ccccc1)c1cc2c3c(ccc2[nH]1)OCC(CNCCCc1ccccc1)O3
InChIKey: XAJNHJMBQCJVMY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine receptor D2 from mammalian clones expressed in CHO cell membranes using 2 (86.1 Ci/mmol,1.7nanoM)as radioligand
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 483.61, ALogP 4.89, HBA 4, HBD 3, PSA 75.38, QED 0.27
Compound (SMILES): COC(=O)c1cc2c3c(ccc2[nH]1)OCC(CNCCCc1ccccc1)O3
InChIKey: NBCYJDUUVPJJKY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine receptor D2 from mammalian clones expressed in CHO cell membranes using 2 (86.1 Ci/mmol,1.7nanoM)as radioligand
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 380.44, ALogP 3.32, HBA 5, HBD 2, PSA 72.58, QED 0.49
Compound (SMILES): COC(=O)c1cc2c3c(ccc2[nH]1)OCC(CN1CCC(Nc2ccccc2)(C(N)=O)CC1)O3
InChIKey: TZWWOCFOYDRGRO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine receptor D2 from mammalian clones expressed in CHO cell membranes using 2 (86.1 Ci/mmol,1.7nanoM)as radioligand
Measurement: Ki > 388 nM (pChEMBL 6.410999774932861)
Descriptors: MW 464.52, ALogP 2.53, HBA 7, HBD 3, PSA 118.91, QED 0.48
Compound (SMILES): CCOC(=O)C1CCN(CC2COc3ccc4[nH]c(C(=O)OC)cc4c3O2)CC1
InChIKey: LWBZBWXDCWJUBA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine receptor D2 from mammalian clones expressed in CHO cell membranes using 2 (86.1 Ci/mmol,1.7nanoM)as radioligand
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 402.45, ALogP 2.37, HBA 7, HBD 1, PSA 90.09, QED 0.77
Compound (SMILES): C#CCN(Cc1ccc2nc(C(C)C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: YYQFIQLTWZLQIO-QFIPXVFZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 504.54, ALogP 2.73, HBA 6, HBD 4, PSA 152.69, QED 0.29
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human matrix metalloprotease-2
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 556.58, ALogP 4.23, HBA 6, HBD 2, PSA 95.94, QED 0.1
Compound (SMILES): CC1CCC(OC(=O)Cc2ccncc2)C1
InChIKey: YRQXIKNMAZJCOC-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Concentration required to inhibit 50% activity of rat testicular Cytochrome P450 steroid 17-alpha-hydroxylase/17,20 lyase was determined
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 219.28, ALogP 2.36, HBA 3, HBD 0, PSA 39.19, QED 0.73
Compound (SMILES): O=C(Cc1ccncc1)OC1CCCC1
InChIKey: WRJKRKBRDCTLLB-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Concentration required to inhibit 50% activity of rat testicular Cytochrome P450 steroid 17-alpha-hydroxylase/17,20 lyase was determined
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 205.26, ALogP 2.11, HBA 3, HBD 0, PSA 39.19, QED 0.71
Compound (SMILES): CC1(OC(=O)Cc2ccncc2)CCCCC1
InChIKey: RSBZGEGXWDBCEX-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Concentration required to inhibit 50% activity of rat testicular Cytochrome P450 steroid 17-alpha-hydroxylase/17,20 lyase was determined
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 233.31, ALogP 2.89, HBA 3, HBD 0, PSA 39.19, QED 0.75
Compound (SMILES): N=C(N)c1ccc2cccc(N)c2c1
InChIKey: JXOUQPJAWDJHOP-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Binding affinity towards P-kallikrein
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 348.45, ALogP 3.93, HBA 3, HBD 2, PSA 61.02, QED 0.75
Compound (SMILES): COC(=O)c1cc2c3c(ccc2[nH]1)OCC(CN1CCC(n2c(O)nc4ccccc42)CC1)O3
InChIKey: BBLSPFIVZYOCKM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine receptor D2 from mammalian clones expressed in CHO cell membranes using 2 (86.1 Ci/mmol,1.7nanoM)as radioligand
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 462.51, ALogP 3.49, HBA 8, HBD 2, PSA 101.84, QED 0.45
Compound (SMILES): C#CCN(Cc1ccc2nc(CO)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: AKLRDMIEXNNAPZ-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 492.49, ALogP 1.1, HBA 7, HBD 5, PSA 172.92, QED 0.25
Compound (SMILES): CN1CCC[C@H]1c1ccc[n+](CCCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1.[I-].[I-]
InChIKey: JPMZIMKIQKJPBW-HWTGJJCHSA-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 408.63, ALogP 4.06, HBA 2, HBD 0, PSA 14.24, QED 0.46
Compound (SMILES): [I-].[I-].c1cc[n+](CCCCCC[n+]2ccccc2)cc1
InChIKey: NKEOJUKRMBHRLG-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 242.37, ALogP 2.52, HBA 0, HBD 0, PSA 7.76, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)N2CCOCC2)C(CCSCc2ccccc2)C(=O)NO)cc1
InChIKey: AXBFSSCCVFPFFC-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human matrix metalloprotease-2
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 537.66, ALogP 1.74, HBA 8, HBD 2, PSA 125.48, QED 0.24
Compound (SMILES): CCc1nc2ccc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: FCSYRKVOQVMHPU-SFHVURJKSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 452.47, ALogP 2.15, HBA 6, HBD 5, PSA 161.48, QED 0.31
Compound (SMILES): CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1.Cl
InChIKey: SWIJYDAEGSIQPZ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.49, ALogP 3.34, HBA 4, HBD 1, PSA 49.77, QED 0.6
Compound (SMILES): CCCN1CCOC(c2cccc(O)c2)C1
InChIKey: WYEGTIGJSHGEID-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human recombinant dopamine D3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 221.3, ALogP 2.18, HBA 3, HBD 1, PSA 32.7, QED 0.85
Compound (SMILES): CCO[C@@]12CCC(=O)CC13CCN(CC1CC1)C2Cc1ccc(O)c(OC)c13
InChIKey: AEDDGWOMKKVLRS-ZUEZHPSSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: In vivo binding affinity was evaluated by measuring the ability to displace [3H]U-69593 radioligand binding from Opioid receptor kappa 1 in guinea pig brain membranes
Measurement: Ki = 5.46 nM (pChEMBL 8.260000228881836)
Descriptors: MW 385.5, ALogP 3.21, HBA 5, HBD 1, PSA 59, QED 0.84
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CC1COc3ccc4[nH]ccc4c3O1)CC2
InChIKey: DVFLWMCCYDDTMA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Compound was evaluated for the binding affinity towards Dopamine receptor D2 from mammalian clones expressed in CHO cell membranes using 2 (86.1 Ci/mmol,1.7nanoM)as radioligand
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 418.5, ALogP 2.74, HBA 5, HBD 2, PSA 69.83, QED 0.68
Compound (SMILES): [Br-].[Br-].c1ccc2c[n+](CCCCCCCCCCC[n+]3ccc4ccccc4c3)ccc2c1
InChIKey: ZPBHQPNFUBDTFU-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE by Lineweaver-Burk plot analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 412.62, ALogP 6.78, HBA 0, HBD 0, PSA 7.76, QED 0.18
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CC1COc3ccc4[nH]c(CO)cc4c3O1)CC2
InChIKey: UWNQTNJQOXIWHF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine receptor D2 from mammalian clones expressed in CHO cell membranes using 2 (86.1 Ci/mmol,1.7nanoM)as radioligand
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 448.52, ALogP 2.23, HBA 6, HBD 3, PSA 90.06, QED 0.57
Compound (SMILES): CN(Cc1ccc2nc(CF)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: ZBDXGGROHZVTDU-SFHVURJKSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 470.46, ALogP 2.08, HBA 6, HBD 4, PSA 152.69, QED 0.35
Compound (SMILES): C#CCN(Cc1ccc2nc(CF)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: LTFJMOXBVRLPOK-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 494.48, ALogP 2.08, HBA 6, HBD 4, PSA 152.69, QED 0.3
Compound (SMILES): CC(C)CN(C(CCSCc1ccccc1)C(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: MVTUAPMXVXQWFM-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 512.7, ALogP 5.2, HBA 5, HBD 2, PSA 86.71, QED 0.2
Compound (SMILES): C=CCN1CCC23CC(=O)CC[C@@]2(OC)C1Cc1ccc(O)c(OC)c13
InChIKey: MOUUUMWXJMHUKI-FBPXKMNZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: In vivo binding affinity was evaluated by measuring the ability to displace [3H]U-69593 radioligand binding from Opioid receptor kappa 1 in guinea pig brain membranes
Measurement: Ki = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 357.45, ALogP 2.59, HBA 5, HBD 1, PSA 59, QED 0.84
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccccc4)nc23)CC1
InChIKey: DNVFWFHVRZWNQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE by Lineweaver-Burk plot analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 426.65, ALogP 7.17, HBA 0, HBD 0, PSA 7.76, QED 0.16
Compound (SMILES): [I-].[I-].c1ccc2c[n+](CCCCCCCCCC[n+]3ccc4ccccc4c3)ccc2c1
InChIKey: WQHYHRSZTVBSDC-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 = 7250 nM (pChEMBL 5.139999866485596)
Descriptors: MW 398.59, ALogP 6.39, HBA 0, HBD 0, PSA 7.76, QED 0.2
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C(CCS(=O)(=O)Cc2ccccc2)C(=O)NO)cc1
InChIKey: NKRKWSFHPLAZOP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human matrix metalloprotease-2
Measurement: IC50 = 4.22 nM (pChEMBL 8.380000114440918)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human matrix metalloprotease-2
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 466.63, ALogP 3.54, HBA 6, HBD 2, PSA 95.94, QED 0.28
Compound (SMILES): CCNC(=O)Nc1ccc2[nH]cc(C3CCN(C)CC3)c2n1
InChIKey: KDSSRYODOUSZPU-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 301.39, ALogP 2.51, HBA 3, HBD 3, PSA 73.05, QED 0.82
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccccc4[N+](=O)[O-])nc23)CC1
InChIKey: FXZBOGLCSOPCIH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 379.42, ALogP 3.53, HBA 5, HBD 2, PSA 104.16, QED 0.53
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccccc4F)nc23)CC1
InChIKey: HUIKYZOZYAWSKD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 352.41, ALogP 3.76, HBA 3, HBD 2, PSA 61.02, QED 0.75
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(OS(=O)(=O)c4ccc(F)cc4)nc23)CC1
InChIKey: FKLMZYPETBQBHD-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 389.45, ALogP 3.28, HBA 5, HBD 1, PSA 75.29, QED 0.69
Compound (SMILES): NC(=O)c1cc2c3c(ccc2[nH]1)OCC(CN1CCC2(CC1)C(=O)NCN2c1ccccc1)O3
InChIKey: VPDXGIUSVBWBOE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine receptor D2 from mammalian clones expressed in CHO cell membranes using 2 (86.1 Ci/mmol,1.7nanoM)as radioligand
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 461.52, ALogP 1.84, HBA 6, HBD 3, PSA 112.92, QED 0.55
Compound (SMILES): O=C(O)c1cc2c3c(ccc2[nH]1)OCC(CN1CCC2(CC1)C(=O)NCN2c1ccccc1)O3
InChIKey: UXGIBVBRPWLFHU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine receptor D2 from mammalian clones expressed in CHO cell membranes using 2 (86.1 Ci/mmol,1.7nanoM)as radioligand
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 462.51, ALogP 2.43, HBA 6, HBD 3, PSA 107.13, QED 0.55
Compound (SMILES): COc1cccc(-c2cn(-c3ccc(CCO)cc3)c3ncnc(N)c23)c1
InChIKey: PRDZKYMHQSMGSE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 360.42, ALogP 3.21, HBA 6, HBD 2, PSA 86.19, QED 0.57
Compound (SMILES): C#CCN(Cc1ccc2nc(CC)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: IQOUIEMZSXLIFL-NRFANRHFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 490.52, ALogP 2.17, HBA 6, HBD 4, PSA 152.69, QED 0.3
Compound (SMILES): C#CCN(Cc1ccc2nc(CSc3ncccn3)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: OVXKHJKTKXTYPF-QHCPKHFHSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 586.63, ALogP 2.69, HBA 9, HBD 4, PSA 178.47, QED 0.1
Compound (SMILES): O=C(OCc1ccccc1)c1cc2c3c(ccc2[nH]1)OCC(CN1CCC2(CC1)C(=O)NCN2c1ccccc1)O3
InChIKey: DQQCWQGYIUCCKR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine receptor D2 from mammalian clones expressed in CHO cell membranes using 2 (86.1 Ci/mmol,1.7nanoM)as radioligand
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 552.63, ALogP 4.09, HBA 7, HBD 2, PSA 96.13, QED 0.35
Compound (SMILES): Cc1cccc(NC(=O)N[C@H](COCc2ccccc2)C(=O)N2CCC(C(=O)c3ccccc3)CC2)c1
InChIKey: HYWPVMQNTSVAPF-HHHXNRCGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKA receptor in guinea pig pancreatic tissue
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 499.61, ALogP 4.82, HBA 4, HBD 2, PSA 87.74, QED 0.41
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)cc1
InChIKey: PXDJFHKHAHQLSC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 370.43, ALogP 2.95, HBA 4, HBD 3, PSA 103.95, QED 0.64
Compound (SMILES): CCCCOc1c(O)ccc2c1C13CCN(CC4CC4)C(C2)[C@]1(OC)CCC(=O)C3
InChIKey: NDMQGMHZJUILQN-ZZVXHFGESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity was evaluated by measuring the ability to displace [3H]U-69593 radioligand binding from Opioid receptor kappa 1 in guinea pig brain membranes
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 413.56, ALogP 3.99, HBA 5, HBD 1, PSA 59, QED 0.69
Compound (SMILES): COc1ccc2ccc(C(=N)N)cc2c1-c1cnn(S(C)(=O)=O)c1
InChIKey: KQUXAFOLFXHVQN-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Binding affinity towards P-kallikrein
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 344.4, ALogP 1.8, HBA 6, HBD 2, PSA 111.06, QED 0.55
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1cccc2cnccc12
InChIKey: CKLFTQRSYHFUFQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonistic activity towards human vanilloid receptor subtype 1 expressed in HEK293 cell membrane, as inhibition of agonist-induced intracellular [Ca2+] levels.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 399.29, ALogP 5.92, HBA 2, HBD 2, PSA 54.02, QED 0.53
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccccc3)ccc2c1
InChIKey: AECPTICWHONWNW-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Binding affinity towards P-kallikrein
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
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: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Binding affinity towards P-kallikrein
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
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: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Binding affinity towards P-kallikrein
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 266.3, ALogP 3.39, HBA 3, HBD 2, PSA 72.24, QED 0.56
Compound (SMILES): c1cncc(C2CC3CCN2CC3)c1
InChIKey: YJYPZLAZNIGNRP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 188.27, ALogP 2.24, HBA 2, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): CCC(=O)Nc1ccc2[nH]cc(C3CCN(C)CC3)c2n1
InChIKey: ORJIHHLJBCQRBS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 1000 nM (pChEMBL 6)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human matrix metalloprotease-2
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 324.38, ALogP 3.22, HBA 4, HBD 2, PSA 74.16, QED 0.78
Compound (SMILES): CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1.[Br-].[Br-]
InChIKey: APBQZGMPUKSIHU-PZCBAQPOSA-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 492.8, ALogP 6.4, HBA 2, HBD 0, PSA 14.24, QED 0.21
Compound (SMILES): COc1ccc2ccc(C(=N)N)cc2c1-c1ccco1
InChIKey: FGXHCLGVMUGKNO-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 266.3, ALogP 3.39, HBA 3, HBD 2, PSA 72.24, QED 0.56
Compound (SMILES): Cc1c(O)c(C)c2sc(NCc3ccc(S(N)(=O)=O)cc3)nc2c1C
InChIKey: IKIAJUVGDUYASS-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Tested for inhibitory activity against leukotriene B4 (LTB4) receptor in human neutrophils
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 377.49, ALogP 3.19, HBA 6, HBD 3, PSA 105.31, QED 0.65
Compound (SMILES): CCNc1nc2c(C)c(C)c(O)c(Cc3cccnc3)c2s1
InChIKey: GVICCSAPBVEDOP-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Inhibitory activity against the production of thromboxane B2 (TXB2) in glycogen-induced peritoneal cells of rat
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 313.43, ALogP 4.04, HBA 5, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): CCCC(=O)Nc1ccc2[nH]cc(C3CCN(C)CC3)c2n1
InChIKey: JJDBTUIYFOHXHH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro effective concentration for stimulation of [35S]GTP-gamma-S, binding in mouse LM(tk-)cells expressing the human 5-hydroxytryptamine 1F receptor
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 300.41, ALogP 3.11, HBA 3, HBD 2, PSA 61.02, QED 0.91
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccncc4)nc23)CC1
InChIKey: UJDAYRGTKPOMIU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
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: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Binding affinity towards P-kallikrein
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 335.41, ALogP 3.02, HBA 4, HBD 2, PSA 73.91, QED 0.77
Compound (SMILES): C#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c1
InChIKey: SQQYANUOIIXAQM-IBGZPJMESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 495.47, ALogP 1.33, HBA 7, HBD 5, PSA 178.71, QED 0.26
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)c2cc1OC
InChIKey: SOTRSERIYXCWEZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 418.46, ALogP 2.87, HBA 7, HBD 1, PSA 103.61, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CCN(CCCOc3ccc(C(=O)C4CC4)cc3)C2)cc1
InChIKey: WCZJQEWLLYRYTJ-FQEVSTJZSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to the human Histamine H2 receptor
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 458.58, ALogP 3.11, HBA 6, HBD 1, PSA 84.94, QED 0.41
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H]2CCN(CCCOc3ccc(C(=O)C4CC4)cc3)C2)cc1
InChIKey: PFSYJJKLBNXBAA-NRFANRHFSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to the human Histamine H2 receptor
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 442.58, ALogP 3.41, HBA 5, HBD 1, PSA 75.71, QED 0.45
Compound (SMILES): CN1CCC[C@H]1c1ccc[n+](CCCCCCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1.[I-].[I-]
InChIKey: BWFMIRCEDYTFMB-GDUXWEAWSA-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 450.72, ALogP 5.23, HBA 2, HBD 0, PSA 14.24, QED 0.32
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NC(C2CCCCC2)C2CCCCC2)C(CCSCc2ccccc2)C(=O)NO)cc1
InChIKey: FCHACJJPJSMUHO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of human matrix metalloprotease-9
Measurement: IC50 = 1.88 nM (pChEMBL 8.729999542236328)
Descriptors: MW 645.89, ALogP 5.53, HBA 7, HBD 3, PSA 125.04, QED 0.13
Compound (SMILES): C#CCN(Cc1ccc2nc(CO)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c1
InChIKey: RZOKGLLXJIRPFE-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 510.48, ALogP 1.24, HBA 7, HBD 5, PSA 172.92, QED 0.24
Compound (SMILES): CC(C)Oc1cccc(NC(=O)c2cc(C3CCOC3)c3cc(C(=N)N)ccc3c2)c1
InChIKey: HLWKBMWAJJZWIT-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Binding affinity towards P-kallikrein
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
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: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Binding affinity towards P-kallikrein
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
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: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Binding affinity towards P-kallikrein
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
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: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of farnesyltransferase activity against K-Ras
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 533.63, ALogP 4.72, HBA 7, HBD 0, PSA 64.76, QED 0.32
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1nc(-c2ccccc2)no1
InChIKey: KBKAAXBPTLCJPV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.29, ALogP 2.53, HBA 5, HBD 0, PSA 76.3, QED 0.69
Compound (SMILES): CC1(C)CCC(C)(C)c2nc(C(=O)Nc3ccc(C(=O)O)cc3)cnc21
InChIKey: LOQCWYZQTILXOB-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity for Retinoic Acid Receptor beta (RAR beta)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 353.42, ALogP 3.78, HBA 4, HBD 2, PSA 92.18, QED 0.88
Compound (SMILES): COc1ccc2[nH]cc(C3CCN(C)CC3)c2n1
InChIKey: QKCLEYVZSSGGTD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 245.33, ALogP 2.38, HBA 3, HBD 1, PSA 41.15, QED 0.88
Compound (SMILES): COCCN(C)C(=O)c1cn(Cc2cncn2Cc2ccc3c(c2)OCO3)cc1-c1cccc2ccccc12
InChIKey: BHBPTTBKKZBFIQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of farnesyltransferase activity against K-Ras
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 522.61, ALogP 5.05, HBA 7, HBD 0, PSA 70.75, QED 0.27
Compound (SMILES): CC(=O)Nc1ncc2[nH]cc(C3CCN(C)CC3)c2n1
InChIKey: QPPKZPPBKXTTNB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 273.34, ALogP 1.73, HBA 4, HBD 2, PSA 73.91, QED 0.87
Compound (SMILES): O=C(c1cn(Cc2cncn2Cc2ccc3c(c2)OCO3)cc1-c1cccc2ccccc12)N1CCOCC1
InChIKey: VHSNTJWPNYCXNM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of farnesyltransferase activity against K-Ras
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 520.59, ALogP 4.8, HBA 7, HBD 0, PSA 70.75, QED 0.32
Compound (SMILES): O=C1[C@@H]2Oc3c(O)ccc4c3C23CCN(CC2CC2)C(C4)[C@]3(O)C[C@]12CCc1ccccc1C2
InChIKey: XALNSWJGDWVXQW-MVSWAQHNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 from mouse brain membranes.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 457.57, ALogP 3.31, HBA 5, HBD 2, PSA 70, QED 0.72
Compound (SMILES): O=C1[C@@H]2Oc3c(O)ccc4c3C23CCN(CC2CC2)C(C4)[C@]3(O)C[C@@]12CCc1ccccc1C2
InChIKey: XALNSWJGDWVXQW-DMKPSNCHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 from mouse brain membranes.
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 457.57, ALogP 3.31, HBA 5, HBD 2, PSA 70, QED 0.72
Compound (SMILES): Cc1nc2ccc(CN(CCS)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: POPMWACNENEVTF-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 498.56, ALogP 2.22, HBA 7, HBD 5, PSA 152.69, QED 0.25
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: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against purified HIV-1 protease expressed in Escherichia coli in sensitive fluorometric assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human matrix metalloprotease-2
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
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: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 435.53, ALogP 4.12, HBA 6, HBD 1, PSA 79.82, QED 0.65
Compound (SMILES): Cc1nc2ccc(CN(CCO)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: FVKKWABAYMXQSO-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 482.49, ALogP 1.28, HBA 7, HBD 5, PSA 172.92, QED 0.27
Compound (SMILES): CCCn1c(=O)c2nc(C3CC4CCC3C4)[nH]c2n(CCC)c1=O
InChIKey: HYCKHKJSMKSLHS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor in guinea pig forebrain membranes using N6-[3H]cyclohexyladenosine as radioligand
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 330.43, ALogP 2.61, HBA 5, HBD 1, PSA 72.68, QED 0.92
Compound (SMILES): CCCn1c(=O)c2nc(C3CC4C=CC3C4)[nH]c2n(CCC)c1=O
InChIKey: LMZOGRHOEMOQIR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor in guinea pig forebrain membranes using N6-[3H]cyclohexyladenosine as radioligand
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 328.42, ALogP 2.39, HBA 5, HBD 1, PSA 72.68, QED 0.86
Compound (SMILES): Oc1cc(-c2ccccc2)c2nc(NCc3cccnc3)sc2c1
InChIKey: HHQACTUZFHCQLS-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Inhibitory activity against the production of thromboxane B2 (TXB2) in glycogen-induced peritoneal cells of rat
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 333.42, ALogP 4.68, HBA 5, HBD 2, PSA 58.04, QED 0.57
Compound (SMILES): Cc1c(O)c(C)c2sc(NCc3cccnc3)nc2c1C
InChIKey: CPOKLAZBYHVJKJ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Inhibitory activity against the production of thromboxane B2 (TXB2) in glycogen-induced peritoneal cells of rat
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 299.4, ALogP 3.93, HBA 5, HBD 2, PSA 58.04, QED 0.77
Compound (SMILES): [Br-].[Br-].c1cc[n+](CCCCCCCCC[n+]2ccccc2)cc1
InChIKey: UOOOOWOODBZUKX-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE after 5 mins by Ellman's method
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
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: Concentration required to inhibit 50% activity of Thymidylate synthase was determined
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
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), Rattus norvegicus
UniProt: P49430
Assay: Inhibitory activity against the production of thromboxane B2 (TXB2) in glycogen-induced peritoneal cells of rat
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 313.43, ALogP 4.04, HBA 5, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): CCc1c(O)c(OC)c(Cc2cccnc2)c2nc(NC)sc12
InChIKey: DJDVLAQLBAQKTR-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Inhibitory activity against the production of thromboxane B2 (TXB2) in glycogen-induced peritoneal cells of rat
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 329.43, ALogP 3.6, HBA 6, HBD 2, PSA 67.27, QED 0.75
Compound (SMILES): C=CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: UXSKXNXFSBXXNG-NRFANRHFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of partially purified thymidylate synthase (TS)
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 478.51, ALogP 2.47, HBA 6, HBD 4, PSA 152.69, QED 0.31
Compound (SMILES): CC(C)(C)OC(=O)NC(C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)c1cccc2ccccc12
InChIKey: PLAJAOHXCUUQEL-ZKZAAWJASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human Prothrombin
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 538.65, ALogP 2.13, HBA 6, HBD 4, PSA 169.21, QED 0.16
Compound (SMILES): COCCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: GWKMJJSMEDKWOA-NRFANRHFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Concentration required for in vitro inhibition of thymidylate synthase
Measurement: IC50 = 16260 nM (pChEMBL 4.789999961853027)
Descriptors: MW 496.52, ALogP 1.93, HBA 7, HBD 4, PSA 161.92, QED 0.29
Compound (SMILES): Cc1nc2ccc(CN(CCCO)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: KMIALRSTGSQGJI-NRFANRHFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 496.52, ALogP 1.67, HBA 7, HBD 5, PSA 172.92, QED 0.25
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 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity to the mouse Melanocortin-3 receptor (mMC3R)
Measurement: EC50 > 100000 nM (pChEMBL 4)
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 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity to the mouse Melanocortin-3 receptor (mMC3R)
Measurement: EC50 > 100000 nM (pChEMBL 4)
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 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity to the mouse Melanocortin-3 receptor (mMC3R)
Measurement: EC50 > 100000 nM (pChEMBL 4)
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 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity to the mouse Melanocortin-3 receptor (mMC3R)
Measurement: EC50 = 2050 nM (pChEMBL 5.690000057220459)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 494.64, ALogP 1.19, HBA 6, HBD 4, PSA 169.21, QED 0.15
Compound (SMILES): Cc1nc2ccc(CN(CCF)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: JLCLWKXSKWZVJB-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 484.48, ALogP 2.26, HBA 6, HBD 4, PSA 152.69, QED 0.32
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: The compound was evaluated for inhibition of HIV-1 wild types GluL38-Lys recombinant reverse transcriptase
Measurement: IC50 = 33800 nM (pChEMBL 4.46999979019165)
Descriptors: MW 528.8
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-BBACVFHCSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity to the mouse Melanocortin-3 receptor (mMC3R)
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 761.89, ALogP 1.08, HBA 7, HBD 9, PSA 268.36, QED 0.03
Compound (SMILES): [Br-].[Br-].c1cc[n+](CCCCCCCCCCCC[n+]2ccccc2)cc1
InChIKey: PMSGJGLFWZJSFR-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 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 326.53, ALogP 4.86, HBA 0, HBD 0, PSA 7.76, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C(CCSCc2ccc(C3C=CCCC3)cc2)C(=O)NO)cc1
InChIKey: MEVLEABHOAUFQW-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 546.76, ALogP 5.36, HBA 6, HBD 2, PSA 95.94, QED 0.15
Compound (SMILES): CCC(C(=O)NO)N(CC(C)C)S(=O)(=O)c1ccc(OC)cc1
InChIKey: FCYBWLNLMVDLRH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human matrix metalloprotease-2
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 344.43, ALogP 1.63, HBA 5, HBD 2, PSA 95.94, QED 0.55
Compound (SMILES): C#CCN(Cc1ccc2nc(CNC(C)=O)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: RKVCRYISJQHHBH-QFIPXVFZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 533.54, ALogP 1.25, HBA 7, HBD 5, PSA 181.79, QED 0.21
Compound (SMILES): O=C(O)CC[C@H](NC(=O)c1ccc(N(CCO)Cc2ccc3nc(CO)[nH]c(=O)c3c2)cc1)C(=O)O
InChIKey: UAVZFMUWPNWYLX-IBGZPJMESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 498.49, ALogP 0.46, HBA 8, HBD 6, PSA 193.15, QED 0.2
Compound (SMILES): O=c1cc(-c2ccccc2)sc(N2CCOCC2)c1
InChIKey: ZRGAPZKMQHRLTD-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 273.36, ALogP 2.61, HBA 4, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): C=CC1[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)CC1(C)C
InChIKey: BMPCLJPYXFVWKY-ARLHGKGLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: IC50 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 354.43, ALogP 1.4, HBA 5, HBD 2, PSA 95.94, QED 0.47