lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: VVJUKABKTYTLMN-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V1 receptor)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.43, ALogP 2.97, HBA 3, HBD 1, PSA 77.92, QED 0.89
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@H]1COCC1=O
InChIKey: RETZIRPJWJFESI-IRXDYDNUSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 369.42, ALogP 1.46, HBA 5, HBD 2, PSA 97.39, QED 0.8
Compound (SMILES): O=C1Cc2c(OCCNCc3cccs3)ccc(Cl)c2N1
InChIKey: MXDAPRHGJIKJMQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro high binding affinity towards Dopamine receptor D2 by the displacement of [3H]quinpirole radioligand in rat striatal membranes
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 322.82, ALogP 3.06, HBA 4, HBD 2, PSA 50.36, QED 0.8
Compound (SMILES): Clc1ccc(OCCNCc2ccccc2)c2c(Cl)c[nH]c12
InChIKey: MOXUIBWAFLAGIL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro high binding affinity towards Dopamine receptor D2 by the displacement of [3H]quinpirole radioligand in rat striatal membranes
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 335.23, ALogP 4.64, HBA 2, HBD 2, PSA 37.05, QED 0.64
Compound (SMILES): O=C(c1c[nH]c2cccc(OCCNCc3ccccc3)c12)C(F)(F)F
InChIKey: NQQDGDDHTBBKPN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro high binding affinity towards Dopamine receptor D2 by the displacement of [3H]quinpirole radioligand in rat striatal membranes
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 362.35, ALogP 4.08, HBA 3, HBD 2, PSA 54.12, QED 0.49
Compound (SMILES): Cc1cccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)c1
InChIKey: ISICIJTYDOIXSR-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V1 receptor)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 348.45, ALogP 3.58, HBA 2, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): COc1ccc2nc3c(c(C)nn3[C@H]3CN(Sc4ccccc4[N+](=O)[O-])C[C@@H](C/C=C/C(=O)c4ccccc4)O3)c(Cl)c2c1
InChIKey: HUQAADQOKSUFLL-DISDBVKPSA-N
Target: GTPase HRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01112
Assay: Inhibition of nucleotide exchange process of oncogenic Ras in vitro
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 630.13, ALogP 7.2, HBA 10, HBD 0, PSA 112.62, QED 0.05
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2c[nH]c3ccccc23)CC1
InChIKey: LPGUYDKCWIULOY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards sigma receptor binding site 1 using [3H](+)-pentazocine
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 363.51, ALogP 4.32, HBA 3, HBD 1, PSA 31.5, QED 0.63
Compound (SMILES): Fc1ccc(-n2cc(CCCN3CCC4(CC3)OCc3ccccc34)c3ccccc32)cc1
InChIKey: CQQLHMFPHISTLM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards sigma receptor binding site 1 using [3H](+)-pentazocine
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 440.56, ALogP 6.22, HBA 3, HBD 0, PSA 17.4, QED 0.37
Compound (SMILES): Fc1cccc(C#CCOc2nsnc2C23CN4CC2C3C4)c1
InChIKey: CCIIKCAPSDBABC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of [3H]- Oxo-M binding at Muscarinic acetylcholine receptor M2 in rat brain membranes.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 327.38, ALogP 1.92, HBA 5, HBD 0, PSA 38.25, QED 0.81
Compound (SMILES): O=C(c1ccccc1O)N1CCC(N2C(=O)CCc3ccccc32)CC1
InChIKey: ORULVPMCUCGUES-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V1 receptor)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 350.42, ALogP 2.98, HBA 3, HBD 1, PSA 60.85, QED 0.91
Compound (SMILES): CN1CCC=C(c2nsnc2OCC#Cc2ccccc2)C1
InChIKey: PXKGUWFDUOGBTO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells in continuous presence of radioligand
Measurement: IC50 = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 311.41, ALogP 2.69, HBA 5, HBD 0, PSA 38.25, QED 0.82
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCNc1ccc(OCCN(C)C)cc1
InChIKey: IGMHULHXAVBOIX-DEOSSOPVSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K activity using fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 470.61, ALogP 3.5, HBA 6, HBD 3, PSA 91.93, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1cccc(O)c1)NC(=O)OC(C)(C)C
InChIKey: KOHJMQXAUBCBFT-QEGGNFSNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease cleavage of [V-S-Q-N-(beta-naphthylalanine)-P-I-V)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 559.7, ALogP 3.28, HBA 8, HBD 6, PSA 149.38, QED 0.23
Compound (SMILES): COc1ccc2nc3c(c(C)nn3[C@@H]3O[C@H](COC(=O)c4ccccc4)[C@H]4OC(=S)O[C@H]43)c(Cl)c2c1
InChIKey: NRIFCDHASQQGKU-XMXZMMKCSA-N
Target: GTPase HRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01112
Assay: Inhibition of nucleotide exchange process of oncogenic Ras in vitro
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 525.97, ALogP 4.38, HBA 10, HBD 0, PSA 93.93, QED 0.28
Compound (SMILES): COC(=O)c1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: VZTAZBLKBZEBMS-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V1 receptor)
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 392.45, ALogP 3.06, HBA 4, HBD 0, PSA 66.92, QED 0.75
Compound (SMILES): O=C1Cc2c(OCCNCc3ccsc3)ccc(Cl)c2N1
InChIKey: YJANKLWIHLPIFX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro high binding affinity towards Dopamine receptor D2 by the displacement of [3H]quinpirole radioligand in rat striatal membranes
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 322.82, ALogP 3.06, HBA 4, HBD 2, PSA 50.36, QED 0.8
Compound (SMILES): Nc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: OSYQTSBYIUXHQZ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V1 receptor)
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 349.43, ALogP 2.85, HBA 3, HBD 1, PSA 66.64, QED 0.85
Compound (SMILES): CCCCCCCNc1c2c(nc3cc(OC)ccc13)CCCC2
InChIKey: JLHFZCNZUUJGRC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against human erythrocyte acetylcholinesterase
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 326.48, ALogP 5.5, HBA 3, HBD 1, PSA 34.15, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1COCC1=O
InChIKey: GGNPRFIUKYTFLP-MLCCFXAWSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human Cathepsin S
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 348.4, ALogP 1.41, HBA 5, HBD 2, PSA 93.73, QED 0.78
Compound (SMILES): CCCc1cc(C)cc(N)n1
InChIKey: QGCCHDIBMYPTPX-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 150.22, ALogP 1.92, HBA 2, HBD 1, PSA 38.91, QED 0.7
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCC(NCc4ccccc4)CC3)cc2)cc1
InChIKey: MALRHJHVJCYQHD-PUUKEUDRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory concentration against Matrix metalloprotease-2
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 508.64, ALogP 4.44, HBA 5, HBD 3, PSA 104.73, QED 0.37
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCCOc1ccccc1)CC(=O)NO
InChIKey: RRLGEVWMENCJGJ-IRLDBZIGSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory potency against human stromelysin, MMP-3
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 455.56, ALogP 2.61, HBA 5, HBD 4, PSA 116.76, QED 0.2
Compound (SMILES): NC1=Nc2ccc(Cl)cc2[C@H]2CCC[C@@H]12
InChIKey: NAIHDBHWQOJVTF-DTWKUNHWSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: In vitro inhibition of endothelial nitric oxide synthase.
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 220.7, ALogP 3.23, HBA 2, HBD 1, PSA 38.38, QED 0.72
Compound (SMILES): CCCCCC[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: GGPADGTYHCKBRV-SJORKVTESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Compound concentration for 50% inhibition of human recombinant gelatinase A (MMP-2).
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 362.47, ALogP 2.52, HBA 3, HBD 3, PSA 95.5, QED 0.5
Compound (SMILES): Nc1cc2ccccc2cn1
InChIKey: VYCKDIRCVDCQAE-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of His-tagged-truncated human PDK1 preincubated with substrate biotinylated-AKT3 for 30 mins measured after 3 hrs by Scintillation proximity assay
Measurement: IC50 = 376000 nM (pChEMBL 3.4200000762939453)
Descriptors: MW 144.18, ALogP 1.82, HBA 2, HBD 1, PSA 38.91, QED 0.61
Compound (SMILES): Nc1nccc2ccccc12
InChIKey: OSILBMSORKFRTB-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against endothelial nitric oxide synthase (eNOS)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 144.18, ALogP 1.82, HBA 2, HBD 1, PSA 38.91, QED 0.61
Compound (SMILES): COc1ccccc1/C=C/C[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: NHFLJQCBAJUWAE-XCOQAZTISA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Compound was tested for binding affinity against human Ionotropic glutamate receptor AMPA 2 in HK293 cells using [3H]AMPA as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 293.32, ALogP 1.6, HBA 4, HBD 3, PSA 109.85, QED 0.67
Compound (SMILES): Cc1cc(N)nc(C(C)C)c1
InChIKey: KWZJHWXZCUMXJX-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against endothelial nitric oxide synthase (eNOS)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 150.22, ALogP 2.1, HBA 2, HBD 1, PSA 38.91, QED 0.67
Compound (SMILES): CCC1(C2=NCCN2)Cc2ccccc2O1
InChIKey: RATZLMXRALDSJW-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Displacement of [125I]PIC from human imidazoline receptor 1 in human platelets analyzed under norepinephrine mask of alpha 2AR
Measurement: Ki = 52.4 nM (pChEMBL 7.28000020980835)
Descriptors: MW 216.28, ALogP 1.77, HBA 3, HBD 1, PSA 33.62, QED 0.82
Compound (SMILES): COc1cc(N)c(C(=O)NCCN2C[C@@H]3CCc4c(OC)cccc4[C@@H]3C2)cc1OC
InChIKey: RLJXOVFXQJQZMU-HNAYVOBHSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to hamster alpha-1B adrenergic receptor
Measurement: Ki = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 425.53, ALogP 2.69, HBA 6, HBD 2, PSA 86.05, QED 0.66
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCC4(CC3)OCCCO4)cc2)cc1
InChIKey: WKYNDNVMBNENDU-JOCHJYFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory concentration against Matrix metalloprotease-2
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 475.56, ALogP 3.42, HBA 6, HBD 2, PSA 111.16, QED 0.63
Compound (SMILES): CCCCCCCC[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: KFQYZMVFFVTGGQ-MOPGFXCFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: 50% inhibition of human recombinant stromelysin (MMP-3, HFS)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 390.52, ALogP 3.3, HBA 3, HBD 3, PSA 95.5, QED 0.42
Compound (SMILES): CCc1cc(C)cc(N)n1
InChIKey: HOYBUTQLFZKDDU-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against endothelial nitric oxide synthase (eNOS)
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 136.2, ALogP 1.53, HBA 2, HBD 1, PSA 38.91, QED 0.64
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4cc(C)c(C)cc4c3=O)C[C@@H]21
InChIKey: CLIPGTAXZKATAJ-LAUBAEHRSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to hamster alpha-1B adrenergic receptor
Measurement: Ki = 4.07 nM (pChEMBL 8.390000343322754)
Descriptors: MW 419.53, ALogP 2.98, HBA 5, HBD 1, PSA 67.33, QED 0.71
Compound (SMILES): CCOCc1ccc2c(c1)N(C)CC(C1=NCCN1)O2
InChIKey: JAGZAPGFACBLGK-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: In vitro binding affinity determined against imidazoline receptor I-2 using rabbit kidney preparation
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 275.35, ALogP 1.42, HBA 5, HBD 1, PSA 46.09, QED 0.9
Compound (SMILES): NC(N)=NCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)CCCCNC1=O
InChIKey: AGJLQWICTGRNHX-IAOCYLLQSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 854.07, ALogP 1.14, HBA 8, HBD 9, PSA 272.02, QED 0.1
Compound (SMILES): NC(N)=NCC[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)CCCCNC1=O
InChIKey: AGJLQWICTGRNHX-AEYODTTDSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 854.07, ALogP 1.14, HBA 8, HBD 9, PSA 272.02, QED 0.1
Compound (SMILES): Cc1cc(N)nc(CCC(C)C)c1
InChIKey: XWMPQKWNGHSDPV-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against endothelial nitric oxide synthase (eNOS)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 178.28, ALogP 2.56, HBA 2, HBD 1, PSA 38.91, QED 0.77
Compound (SMILES): Cc1cc(N)nc(CC(C)C)c1
InChIKey: VMTPVCVORKDABN-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against endothelial nitric oxide synthase (eNOS)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 164.25, ALogP 2.17, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4cscc4c3=O)C[C@@H]21
InChIKey: QOFCJVQVURHXTF-XJKSGUPXSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to hamster alpha-1B adrenergic receptor
Measurement: Ki = 1.01 nM (pChEMBL 9)
Descriptors: MW 397.5, ALogP 2.42, HBA 6, HBD 1, PSA 67.33, QED 0.73
Compound (SMILES): CCc1c(C)ccnc1N
InChIKey: WQNNIEFJPGELIO-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against endothelial nitric oxide synthase (eNOS)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 136.2, ALogP 1.53, HBA 2, HBD 1, PSA 38.91, QED 0.64
Compound (SMILES): Nc1cc(C(F)(F)F)ccn1
InChIKey: RWGBXAQMUBGGKQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against endothelial nitric oxide synthase (eNOS)
Measurement: IC50 = 72400 nM (pChEMBL 4.139999866485596)
Descriptors: MW 162.11, ALogP 1.68, HBA 2, HBD 1, PSA 38.91, QED 0.63
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4cc([N+](=O)[O-])ccc4c3=O)C[C@@H]21
InChIKey: DQSYTGKEJVGVLB-IFXJQAMLSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to hamster alpha-1B adrenergic receptor
Measurement: Ki = 3.33 nM (pChEMBL 8.479999542236328)
Descriptors: MW 436.47, ALogP 2.27, HBA 7, HBD 1, PSA 110.47, QED 0.49
Compound (SMILES): COc1ccc(CN(CCCOc2cccc(CC(=O)O)c2)CC(c2ccccc2)c2ccccc2)cc1
InChIKey: HSYNLNWVLYRQES-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Effective concentration in LXR alpha-Gal4 receptor gene assay
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 509.65, ALogP 6.43, HBA 4, HBD 1, PSA 59, QED 0.2
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4ccsc4c3=O)C[C@@H]21
InChIKey: CAEZRWQRXPFXAO-XJKSGUPXSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to hamster alpha-1B adrenergic receptor
Measurement: Ki = 1.63 nM (pChEMBL 8.789999961853027)
Descriptors: MW 397.5, ALogP 2.42, HBA 6, HBD 1, PSA 67.33, QED 0.73
Compound (SMILES): CCCC(C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC1CCCCC1)c1ccc(CCCCn2ccnc2C)cc1
InChIKey: JTZMIOVZMFHFEC-FIWLBZHQSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Compound was tested for its inhibitory activity against human N-Myristoyltransferase (NMT)
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 638.9, ALogP 4.28, HBA 7, HBD 5, PSA 151.37, QED 0.13
Compound (SMILES): Cc1nccn1CCCCc1ccc([C@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC2CCCCC2)cc1
InChIKey: XSCWSEUDIADRCA-YYXXCONNSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Compound was tested for its inhibitory activity against human N-Myristoyltransferase (NMT)
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 610.84, ALogP 3.5, HBA 7, HBD 5, PSA 151.37, QED 0.15
Compound (SMILES): Cc1c(C(=O)c2ccc(N=C=S)c3ccccc23)c2ccccc2n1CCN1CCOCC1
InChIKey: WDWPXUWEUYFBSD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity against brain Cannabinoid receptor 1 using [3H]CP-55940 as radioligand at 1.1 nM concentration
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 455.58, ALogP 5.4, HBA 6, HBD 0, PSA 46.83, QED 0.22
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(C)csc4c3=O)C[C@@H]21
InChIKey: YJZIBDJFLKZMFA-WMLDXEAASA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to hamster alpha-1B adrenergic receptor
Measurement: Ki = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 411.53, ALogP 2.73, HBA 6, HBD 1, PSA 67.33, QED 0.72
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4ncccc4c3=O)C[C@@H]21
InChIKey: ZJHGMJHJDHEYNX-KBXCAEBGSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to hamster alpha-1B adrenergic receptor
Measurement: Ki = 3.31 nM (pChEMBL 8.479999542236328)
Descriptors: MW 392.46, ALogP 1.76, HBA 6, HBD 1, PSA 80.22, QED 0.73
Compound (SMILES): CN1C(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: GWZKTRMPHMGBKC-PQMFPINGSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 940.16, ALogP 3.47, HBA 7, HBD 8, PSA 253, QED 0.05
Compound (SMILES): Cc1cc(C)nc(N)c1
InChIKey: BRBUBVKGJRPRRD-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: In vitro inhibition of human endothelial nitric oxide synthase.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 122.17, ALogP 1.28, HBA 2, HBD 1, PSA 38.91, QED 0.56
Compound (SMILES): NC(=O)N(O)CC1CC1
InChIKey: NILVHPAOZCSGPF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase (5-LO) measured as LTB4 production in human whole blood stimulated with calcium ionophore (A23187).
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 130.15, ALogP 0.17, HBA 2, HBD 2, PSA 66.56, QED 0.41
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4cc(Cl)ccc4c3=O)C[C@@H]21
InChIKey: YBNNEESMGJJPKH-IFXJQAMLSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to hamster alpha-1B adrenergic receptor
Measurement: Ki = 2.71 nM (pChEMBL 8.569999694824219)
Descriptors: MW 425.92, ALogP 3.01, HBA 5, HBD 1, PSA 67.33, QED 0.7
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: WIYUZYBFCWCCQJ-RFTKNZGOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometric Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells. (Class of assay: confirmatory) 
Measurement: Potency = 14689.2 nM (pChEMBL 4.829999923706055)
Descriptors: MW 414.51, ALogP 3.57, HBA 4, HBD 3, PSA 68.72, QED 0.6
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4cc(C#N)ccc4c3=O)C[C@@H]21
InChIKey: AROSMOXZDJFPHJ-OXJNMPFZSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to hamster alpha-1B adrenergic receptor
Measurement: Ki = 1.56 nM (pChEMBL 8.8100004196167)
Descriptors: MW 416.48, ALogP 2.23, HBA 6, HBD 1, PSA 91.12, QED 0.7
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4nccnc4c3=O)C[C@@H]21
InChIKey: HTYVDYLLKXEKSL-XJKSGUPXSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to hamster alpha-1B adrenergic receptor
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 393.45, ALogP 1.15, HBA 7, HBD 1, PSA 93.11, QED 0.71
Compound (SMILES): CC(Oc1ccc(C(C)N(O)C(N)=O)cc1)c1ccccc1
InChIKey: DREAXZSWINTZQI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase (5-LO) measured as LTB4 production in human whole blood stimulated with calcium ionophore (A23187).
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 300.36, ALogP 3.66, HBA 3, HBD 2, PSA 75.79, QED 0.65
Compound (SMILES): COc1ccc2[nH]c(=O)n(CCN3C[C@@H]4CCc5c(OC)cccc5[C@@H]4C3)c(=O)c2c1
InChIKey: KPFQUAOOMMHSJZ-MGPUTAFESA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to hamster alpha-1B adrenergic receptor
Measurement: Ki = 3.76 nM (pChEMBL 8.430000305175781)
Descriptors: MW 421.5, ALogP 2.37, HBA 6, HBD 1, PSA 76.56, QED 0.68
Compound (SMILES): CC(C1CC1)N(O)C(N)=O
InChIKey: ONTFHZFXGFXPJM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase (5-LO) measured as LTB4 production in human whole blood stimulated with calcium ionophore (A23187).
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 144.17, ALogP 0.55, HBA 2, HBD 2, PSA 66.56, QED 0.44
Compound (SMILES): NC(=O)N(O)Cc1ccc(/C=C/c2cccs2)s1
InChIKey: CDOVRPFCBIJNHY-ONEGZZNKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase (5-LO) measured as LTB4 production in human whole blood stimulated with calcium ionophore (A23187).
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 280.37, ALogP 3.25, HBA 4, HBD 2, PSA 66.56, QED 0.67
Compound (SMILES): N[C@@H](C[C@@H](C/C=C/c1ccccc1)C(=O)O)C(=O)O
InChIKey: TYAXDMDRDFQFHK-SQMDOARZSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Compound was tested for binding affinity against human Ionotropic glutamate receptor ionotropic kainate 2 in HEK293 cells using [3H]-kainate as radioligand
Measurement: Ki = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 263.29, ALogP 1.59, HBA 3, HBD 3, PSA 100.62, QED 0.69
Compound (SMILES): Cc1cc(/C=C2\CN3CCC2CC3)on1
InChIKey: WJMKWBQPBBUJHD-YRNVUSSQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Compound was tested for its binding affinity against nicotinic receptor in synaptic membrane fractions from rat cerebral cortices.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 204.27, ALogP 2.09, HBA 3, HBD 0, PSA 29.27, QED 0.7
Compound (SMILES): Cc1nccn1CCCCc1ccc(C(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC2CCCCC2)cc1
InChIKey: XSCWSEUDIADRCA-XZYIFBDUSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Compound was tested for its inhibitory activity against human N-Myristoyltransferase (NMT)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 610.84, ALogP 3.5, HBA 7, HBD 5, PSA 151.37, QED 0.15
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(-c5ccccc5)csc4c3=O)C[C@@H]21
InChIKey: VMZJRPSZTYTUEY-GHTZIAJQSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to hamster alpha-1B adrenergic receptor
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 473.6, ALogP 4.09, HBA 6, HBD 1, PSA 67.33, QED 0.47
Compound (SMILES): COc1cc2[nH]c(=O)n(CCN3C[C@@H]4CCc5c(OC)cccc5[C@@H]4C3)c(=O)c2s1
InChIKey: JARQYZBFRPHGBC-XJKSGUPXSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to hamster alpha-1B adrenergic receptor
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 427.53, ALogP 2.43, HBA 7, HBD 1, PSA 76.56, QED 0.68
Compound (SMILES): COc1cc2[nH]c(=O)n(CCN3C[C@@H]4CCc5c(OC)cccc5[C@@H]4C3)c(=O)c2cc1Cl
InChIKey: CPYTXHMLULQLQU-KBXCAEBGSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to hamster alpha-1B adrenergic receptor
Measurement: Ki = 9.27 nM (pChEMBL 8.029999732971191)
Descriptors: MW 455.94, ALogP 3.02, HBA 6, HBD 1, PSA 76.56, QED 0.64
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4cccc(C)c4c3=O)C[C@@H]21
InChIKey: HZFDWJNIIKVQER-QFBILLFUSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to hamster alpha-1B adrenergic receptor
Measurement: Ki = 1.04 nM (pChEMBL 8.979999542236328)
Descriptors: MW 405.5, ALogP 2.67, HBA 5, HBD 1, PSA 67.33, QED 0.72
Compound (SMILES): Cc1cc(C(C)N(O)C(N)=O)c(C)o1
InChIKey: UFGWNRDPRXMVCQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase (5-LO) measured as LTB4 production in human whole blood stimulated with calcium ionophore (A23187).
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 198.22, ALogP 1.73, HBA 3, HBD 2, PSA 79.7, QED 0.56
Compound (SMILES): NC(=O)N(O)Cc1ccoc1
InChIKey: DVVJXNXFFXLFAB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase (5-LO) measured as LTB4 production in human whole blood stimulated with calcium ionophore (A23187).
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 156.14, ALogP 0.55, HBA 3, HBD 2, PSA 79.7, QED 0.48
Compound (SMILES): C[C@H](C#Cc1ccc(Cc2ccc(F)cc2)s1)N(O)C(N)=O
InChIKey: MMSNEKOTSJRTRI-LLVKDONJSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase obtained from rat basophilic leukemia cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 318.37, ALogP 2.99, HBA 3, HBD 2, PSA 66.56, QED 0.52
Compound (SMILES): CNCC12Cc3ccc(O)cc3C(C)(CCC1N)C2
InChIKey: OIWAOFDWJNPNPF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Activity was evaluated by inhibition of the binding of 1 nM [3H]DPDPE at Opioid receptor delta 1 binding site
Measurement: Ki = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 260.38, ALogP 1.92, HBA 3, HBD 3, PSA 58.28, QED 0.76
Compound (SMILES): COc1ccc2c(=O)n(CCN3C[C@@H]4CCc5c(OC)cccc5[C@@H]4C3)c(=O)[nH]c2c1
InChIKey: GWTJWBBBBACSBB-MGPUTAFESA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to hamster alpha-1B adrenergic receptor
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 421.5, ALogP 2.37, HBA 6, HBD 1, PSA 76.56, QED 0.68
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCNC(=O)NC(C)C
InChIKey: WBSLDSCOACRTJM-GKFVBPDJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: The compound was tested for Ki value against rat whole brain P2 membrane preparation in absence of enzyme inhibitor PMSF
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 360.59, ALogP 6.45, HBA 1, HBD 2, PSA 41.13, QED 0.26
Compound (SMILES): Cc1occc1CN(O)C(N)=O
InChIKey: ZRYFUVKPRAATQW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase (5-LO) measured as LTB4 production in human whole blood stimulated with calcium ionophore (A23187).
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 170.17, ALogP 0.86, HBA 3, HBD 2, PSA 79.7, QED 0.51
Compound (SMILES): Cc1cc(CN(O)C(N)=O)c(C)o1
InChIKey: QKCSKSHHLYJUBY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase (5-LO) measured as LTB4 production in human whole blood stimulated with calcium ionophore (A23187).
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 184.19, ALogP 1.17, HBA 3, HBD 2, PSA 79.7, QED 0.53
Compound (SMILES): CN1CNC2CCC3(C)CC2(Cc2ccc(O)cc23)C1
InChIKey: AFTHUEYDCBUGFM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Activity was evaluated by inhibition of the binding of 1 nM [3H]DPDPE at Opioid receptor delta 1 binding site
Measurement: Ki = 863 nM (pChEMBL 6.059999942779541)
Descriptors: MW 272.39, ALogP 2.24, HBA 3, HBD 2, PSA 35.5, QED 0.76
Compound (SMILES): CCCCCCCC[C@H](CC(=O)O)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChIKey: DGZARDVMPOFZHA-GDBMZVCRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Compound concentration for 50% inhibition of human recombinant gelatinase A (MMP-2).
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 356.51, ALogP 3.1, HBA 3, HBD 3, PSA 95.5, QED 0.47
Compound (SMILES): COCCOC(=O)N(C)C1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)C(=O)O)CC1
InChIKey: KVUZGLYOUHGFEF-SLXFGWRHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory concentration against Matrix metalloprotease-2
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 534.63, ALogP 3.37, HBA 7, HBD 2, PSA 131.47, QED 0.42
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCNC(=O)NCCF
InChIKey: ZNDRUZOGIIWDGZ-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: The compound was tested for Ki value against rat whole brain P2 membrane preparation in absence of enzyme inhibitor PMSF
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 364.55, ALogP 6.01, HBA 1, HBD 2, PSA 41.13, QED 0.26
Compound (SMILES): Cc1cc(C)c2c(c1)N(C)CC(C1=NCCN1)O2
InChIKey: OZFWWNSMBPWOOR-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: In vitro binding affinity determined against imidazoline receptor I-2 using rabbit kidney preparation
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 245.33, ALogP 1.5, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): CCCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: OPPSVVRCTWTXLK-SJORKVTESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Compound concentration for 50% inhibition of human recombinant gelatinase A (MMP-2).
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 377.49, ALogP 1.94, HBA 4, HBD 4, PSA 107.53, QED 0.25
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCCC4(C3)OCCO4)cc2)cc1
InChIKey: KVNBSMBKXVJFRN-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory concentration against Matrix metalloprotease-2
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 461.54, ALogP 3.03, HBA 6, HBD 2, PSA 111.16, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)C(=O)N(CCN1C[C@@H]3CCc4c(OC)cccc4[C@@H]3C1)CN2
InChIKey: AXGQSWAGPJPUTJ-OXJNMPFZSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to hamster alpha-1B adrenergic receptor
Measurement: Ki = 95.2 nM (pChEMBL 7.019999980926514)
Descriptors: MW 437.54, ALogP 3.2, HBA 6, HBD 1, PSA 63.27, QED 0.75
Compound (SMILES): CCCCCCCCCCCC[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: FDMDTOXXLRGLMS-PKTZIBPZSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: 50% inhibition of human recombinant stromelysin (MMP-3, HFS)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 446.63, ALogP 4.86, HBA 3, HBD 3, PSA 95.5, QED 0.28
Compound (SMILES): O=C(O)CC1=C(n2nc(-c3c(-c4ccccc4)nn4ccccc34)ccc2=O)CCCC1
InChIKey: AHLONZJYCGNSFG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibitory activity against Adenosine A2a receptor using [3H]NECA in rat striatal membranes
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 426.48, ALogP 4.48, HBA 6, HBD 1, PSA 89.49, QED 0.51
Compound (SMILES): CCCCCCCCCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: KCPCRNOCKZPKFZ-PKTZIBPZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Compound concentration for 50% inhibition of human recombinant gelatinase A (MMP-2).
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 461.65, ALogP 4.28, HBA 4, HBD 4, PSA 107.53, QED 0.15
Compound (SMILES): O=C(O)CCCn1nc(-c2c(-c3ccccc3)nn3ccccc23)ccc1=O
InChIKey: FKJPZJACCBMNKZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Adenosine A1 receptor using [3H]DPCOX in rat cortical membranes
Measurement: Ki = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 374.4, ALogP 3.09, HBA 6, HBD 1, PSA 89.49, QED 0.56
Compound (SMILES): CCCCCCCCCCCCCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: SSNRGEULLFASJG-SXOMAYOGSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: 50% inhibition of human recombinant stromelysin (MMP-3, HFS)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 517.76, ALogP 5.84, HBA 4, HBD 4, PSA 107.53, QED 0.09
Compound (SMILES): O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: VYZAHLCBVHPDDF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 202.55, ALogP 2.16, HBA 4, HBD 0, PSA 86.28, QED 0.54
Compound (SMILES): CCCCCCC[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: MYFICVJSVBCBLS-MSOLQXFVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Compound concentration for 50% inhibition of human recombinant gelatinase A (MMP-2).
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 376.5, ALogP 2.91, HBA 3, HBD 3, PSA 95.5, QED 0.46
Compound (SMILES): COC(=O)N1C[C@@H](C(C)=O)[C@H](c2ccc(OC)c(OC3CCCC3)c2)C1
InChIKey: XRUNGFIMYAZVGB-IRXDYDNUSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of rolipram binding to Phosphodiesterase 4B
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 361.44, ALogP 3.39, HBA 5, HBD 0, PSA 65.07, QED 0.8
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(OC)c(OC)ccc4c3=O)C[C@@H]21
InChIKey: KQQGSWIVATVKRC-HNAYVOBHSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to hamster alpha-1B adrenergic receptor
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 451.52, ALogP 2.38, HBA 7, HBD 1, PSA 85.79, QED 0.62
Compound (SMILES): CCCCCCCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: CNVCLEPNZAFTKK-RTWAWAEBSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Compound concentration for 50% inhibition of human recombinant gelatinase A (MMP-2).
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 433.59, ALogP 3.5, HBA 4, HBD 4, PSA 107.53, QED 0.18
Compound (SMILES): CCCCCCCCCCCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: GJIKNAOMJVWUCN-RPBOFIJWSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: 50% inhibition of human recombinant stromelysin (MMP-3, HFS)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 489.7, ALogP 5.06, HBA 4, HBD 4, PSA 107.53, QED 0.12
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO
InChIKey: NJCSEXFBNXQBFK-UXHICEINSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Compound concentration for 50% inhibition of human recombinant gelatinase A (MMP-2).
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 411.5, ALogP 1.99, HBA 4, HBD 4, PSA 107.53, QED 0.34
Compound (SMILES): c1cc2c3c(c1)ccn3CC(C1=NCCN1)O2
InChIKey: OPRSMNJWTUIWQC-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: In vitro binding affinity determined against imidazoline receptor I-2 using rabbit kidney preparation
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 227.27, ALogP 1.4, HBA 4, HBD 1, PSA 38.55, QED 0.8
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCC(N4CCNC4=O)CC3)cc2)cc1
InChIKey: XXCBSIYZQACPFC-OBFZPWGMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory concentration against Matrix metalloprotease-2
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 487.58, ALogP 2.68, HBA 5, HBD 3, PSA 125.04, QED 0.53
Compound (SMILES): CCCCCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: SXFDETGXHVKYJE-MOPGFXCFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Compound concentration for 50% inhibition of human recombinant gelatinase A (MMP-2).
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 405.54, ALogP 2.72, HBA 4, HBD 4, PSA 107.53, QED 0.22
Compound (SMILES): CCCCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: QICZKEXYEUFFTG-MSOLQXFVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Compound concentration for 50% inhibition of human recombinant gelatinase A (MMP-2).
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 391.51, ALogP 2.33, HBA 4, HBD 4, PSA 107.53, QED 0.24
Compound (SMILES): COC(=O)c1ccc2c(c1)N(C)CC(C1=NCCN1)O2
InChIKey: NVYCNKIKDTYZDB-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: In vitro binding affinity determined against imidazoline receptor I-2 using rabbit kidney preparation
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 275.31, ALogP 0.67, HBA 6, HBD 1, PSA 63.16, QED 0.8
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCCC(O)C3)cc2)cc1
InChIKey: SMIPFSAKTAQFJC-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory concentration against Matrix metalloprotease-2
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 419.5, ALogP 2.64, HBA 5, HBD 3, PSA 112.93, QED 0.64
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCC(N4C(=O)CNC4=O)CC3)cc2)cc1
InChIKey: DVNVXZQJDUVWTB-RWWKDMOOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory concentration against Matrix metalloprotease-2
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 501.56, ALogP 2.2, HBA 6, HBD 3, PSA 142.11, QED 0.47
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4cccc(Cl)c4c3=O)C[C@@H]21
InChIKey: KFPKZTLATJJXHG-WMLDXEAASA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to hamster alpha-1B adrenergic receptor
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 425.92, ALogP 3.01, HBA 5, HBD 1, PSA 67.33, QED 0.7
Compound (SMILES): CCCCCCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: XTNDKIPXZCROEY-UXHICEINSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Compound concentration for 50% inhibition of human recombinant gelatinase A (MMP-2).
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 419.57, ALogP 3.11, HBA 4, HBD 4, PSA 107.53, QED 0.2
Compound (SMILES): O=Cc1cccc(OCc2ccccc2)c1
InChIKey: JAICGBJIBWDEIZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB incubated for 15 mins using p-tyramine substrate by Amplex red reagent based fluorescence assay
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 212.25, ALogP 3.08, HBA 2, HBD 0, PSA 26.3, QED 0.73
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO
InChIKey: GJPICJJJRGTNOD-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against human endothelin B receptor expressed in CHO cells
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 551.63, ALogP 4.2, HBA 10, HBD 2, PSA 145.65, QED 0.29
Compound (SMILES): O=C1Nc2ccc(Cl)cc2N2CCNC[C@H]12
InChIKey: DMKXWGJIDPBMPT-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity using [125I]DOI as radioligand with membranes isolated from a CHO-k cell line expressing the human 5-hydroxytryptamine 2C receptor
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 237.69, ALogP 1.07, HBA 3, HBD 2, PSA 44.37, QED 0.71
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCC(Nc4ccccc4)CC3)cc2)cc1
InChIKey: KHCVBQLHKXPRJT-GMLYINLCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory concentration against Matrix metalloprotease-2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 494.61, ALogP 4.76, HBA 5, HBD 3, PSA 104.73, QED 0.4
Compound (SMILES): N[C@H](C(=O)O)[C@@H]1[C@@H](C(=O)O)C1(F)F
InChIKey: WAAOLVVQWSHZNT-ZPAAKOCQSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 195.12, ALogP -0.64, HBA 3, HBD 3, PSA 100.62, QED 0.56
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(C)c(C)ccc4c3=O)C[C@@H]21
InChIKey: YWCSJTNACFIWMO-LAUBAEHRSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to hamster alpha-1B adrenergic receptor
Measurement: Ki = 1.32 nM (pChEMBL 8.880000114440918)
Descriptors: MW 419.53, ALogP 2.98, HBA 5, HBD 1, PSA 67.33, QED 0.71
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4cc(NC(C)=O)ccc4c3=O)C[C@@H]21
InChIKey: CDHRNZXTVNDRBC-HRAATJIYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to hamster alpha-1B adrenergic receptor
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 448.52, ALogP 2.32, HBA 6, HBD 2, PSA 96.43, QED 0.62
Compound (SMILES): C[C@@H]1Cc2ccc([N+](=O)[O-])cc2CN1
InChIKey: OTVSEAHLIUCIKT-SSDOTTSWSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro inhibition of PNMT (Phenylethanolamine N-Methyltransferase).
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 192.22, ALogP 1.63, HBA 3, HBD 1, PSA 55.17, QED 0.54
Compound (SMILES): CC1Cc2ccc([N+](=O)[O-])cc2CN1
InChIKey: OTVSEAHLIUCIKT-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibitory activity against human PNMT
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 192.22, ALogP 1.63, HBA 3, HBD 1, PSA 55.17, QED 0.54
Compound (SMILES): Cc1cccnc1N
InChIKey: RGDQRXPEZUNWHX-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against endothelial nitric oxide synthase (eNOS)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 108.14, ALogP 0.97, HBA 2, HBD 1, PSA 38.91, QED 0.54
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCCC(N(C)S(C)(=O)=O)C3)cc2)cc1
InChIKey: CPDXTLZUFAYJLD-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory concentration against Matrix metalloprotease-2
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 510.63, ALogP 2.54, HBA 6, HBD 2, PSA 130.08, QED 0.53
Compound (SMILES): CCCCCCCCCCCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChIKey: VWVNHRHZTZJGIS-IFMALSPDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Compound concentration for 50% inhibition of human recombinant gelatinase A (MMP-2).
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 455.68, ALogP 4.87, HBA 4, HBD 4, PSA 107.53, QED 0.13
Compound (SMILES): CCCCCCCCCCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChIKey: JPKRVTXRYYGNMK-TZIWHRDSSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Compound concentration for 50% inhibition of human recombinant gelatinase A (MMP-2).
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 441.66, ALogP 4.48, HBA 4, HBD 4, PSA 107.53, QED 0.15