lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1ccc2c(N3CCN(CCCN4CCN(c5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1
InChIKey: UCRHFBCYFMIWHC-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 535.52, ALogP 5.42, HBA 6, HBD 0, PSA 38.74, QED 0.33
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1csc(N)n1
InChIKey: DKOQGJHPHLTOJR-WHRDSVKCSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.59, ALogP -1.04, HBA 10, HBD 2, PSA 153.92, QED 0.21
Compound (SMILES): CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12
InChIKey: ABJKWBDEJIDSJZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity towards rat Ar in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.48, ALogP 5.77, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): Clc1ccc2c(N3CCN(CCCN4CCN(c5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1
InChIKey: UCRHFBCYFMIWHC-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 535.52, ALogP 5.42, HBA 6, HBD 0, PSA 38.74, QED 0.33
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1csc(N)n1
InChIKey: DKOQGJHPHLTOJR-WHRDSVKCSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.59, ALogP -1.04, HBA 10, HBD 2, PSA 153.92, QED 0.21
Compound (SMILES): CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12
InChIKey: ABJKWBDEJIDSJZ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 317.48, ALogP 5.77, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): Clc1ccc2c(N3CCN(CCCN4CCN(c5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1
InChIKey: UCRHFBCYFMIWHC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 535.52, ALogP 5.42, HBA 6, HBD 0, PSA 38.74, QED 0.33
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1csc(N)n1
InChIKey: DKOQGJHPHLTOJR-WHRDSVKCSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.59, ALogP -1.04, HBA 10, HBD 2, PSA 153.92, QED 0.21
Compound (SMILES): CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12
InChIKey: ABJKWBDEJIDSJZ-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.48, ALogP 5.77, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): Clc1ccc2c(N3CCN(CCCN4CCN(c5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1
InChIKey: UCRHFBCYFMIWHC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (NIBR assay) measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 535.52, ALogP 5.42, HBA 6, HBD 0, PSA 38.74, QED 0.33
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1csc(N)n1
InChIKey: DKOQGJHPHLTOJR-WHRDSVKCSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.59, ALogP -1.04, HBA 10, HBD 2, PSA 153.92, QED 0.21
Compound (SMILES): CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12
InChIKey: ABJKWBDEJIDSJZ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.48, ALogP 5.77, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): Clc1ccc2c(N3CCN(CCCN4CCN(c5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1
InChIKey: UCRHFBCYFMIWHC-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human HRH2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 535.52, ALogP 5.42, HBA 6, HBD 0, PSA 38.74, QED 0.33
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1csc(N)n1
InChIKey: DKOQGJHPHLTOJR-WHRDSVKCSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.59, ALogP -1.04, HBA 10, HBD 2, PSA 153.92, QED 0.21
Compound (SMILES): CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12
InChIKey: ABJKWBDEJIDSJZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.48, ALogP 5.77, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): Clc1ccc2c(N3CCN(CCCN4CCN(c5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1
InChIKey: UCRHFBCYFMIWHC-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human BDKRB2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 535.52, ALogP 5.42, HBA 6, HBD 0, PSA 38.74, QED 0.33
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1csc(N)n1
InChIKey: DKOQGJHPHLTOJR-WHRDSVKCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.59, ALogP -1.04, HBA 10, HBD 2, PSA 153.92, QED 0.21
Compound (SMILES): CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12
InChIKey: ABJKWBDEJIDSJZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.48, ALogP 5.77, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): Clc1ccc2c(N3CCN(CCCN4CCN(c5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1
InChIKey: UCRHFBCYFMIWHC-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards human CCKBR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 535.52, ALogP 5.42, HBA 6, HBD 0, PSA 38.74, QED 0.33
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1csc(N)n1
InChIKey: DKOQGJHPHLTOJR-WHRDSVKCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.59, ALogP -1.04, HBA 10, HBD 2, PSA 153.92, QED 0.21
Compound (SMILES): CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12
InChIKey: ABJKWBDEJIDSJZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.48, ALogP 5.77, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): Clc1ccc2c(N3CCN(CCCN4CCN(c5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1
InChIKey: UCRHFBCYFMIWHC-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 535.52, ALogP 5.42, HBA 6, HBD 0, PSA 38.74, QED 0.33
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1csc(N)n1
InChIKey: DKOQGJHPHLTOJR-WHRDSVKCSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human ADRB2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.59, ALogP -1.04, HBA 10, HBD 2, PSA 153.92, QED 0.21
Compound (SMILES): CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12
InChIKey: ABJKWBDEJIDSJZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.48, ALogP 5.77, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): Clc1ccc2c(N3CCN(CCCN4CCN(c5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1
InChIKey: UCRHFBCYFMIWHC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 535.52, ALogP 5.42, HBA 6, HBD 0, PSA 38.74, QED 0.33
Compound (SMILES): CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12
InChIKey: ABJKWBDEJIDSJZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.48, ALogP 5.77, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): Clc1ccc2c(N3CCN(CCCN4CCN(c5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1
InChIKey: UCRHFBCYFMIWHC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 535.52, ALogP 5.42, HBA 6, HBD 0, PSA 38.74, QED 0.33
Compound (SMILES): CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12
InChIKey: ABJKWBDEJIDSJZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.48, ALogP 5.77, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): Clc1ccc2c(N3CCN(CCCN4CCN(c5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1
InChIKey: UCRHFBCYFMIWHC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity towards human AGTR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 535.52, ALogP 5.42, HBA 6, HBD 0, PSA 38.74, QED 0.33
Compound (SMILES): CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12
InChIKey: ABJKWBDEJIDSJZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.48, ALogP 5.77, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): Clc1ccc2c(N3CCN(CCCN4CCN(c5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1
InChIKey: UCRHFBCYFMIWHC-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 535.52, ALogP 5.42, HBA 6, HBD 0, PSA 38.74, QED 0.33
Compound (SMILES): CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12
InChIKey: ABJKWBDEJIDSJZ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.48, ALogP 5.77, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): Clc1ccc2c(N3CCN(CCCN4CCN(c5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1
InChIKey: UCRHFBCYFMIWHC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 535.52, ALogP 5.42, HBA 6, HBD 0, PSA 38.74, QED 0.33
Compound (SMILES): CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12
InChIKey: ABJKWBDEJIDSJZ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.48, ALogP 5.77, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12
InChIKey: ABJKWBDEJIDSJZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.48, ALogP 5.77, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12
InChIKey: ABJKWBDEJIDSJZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.48, ALogP 5.77, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12
InChIKey: ABJKWBDEJIDSJZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.48, ALogP 5.77, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12
InChIKey: ABJKWBDEJIDSJZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.48, ALogP 5.77, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12
InChIKey: ABJKWBDEJIDSJZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.48, ALogP 5.77, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12
InChIKey: ABJKWBDEJIDSJZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.48, ALogP 5.77, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): CC(C)=CCC[C@@]1(C)CCC[C@]2(C)[C@@H](Cc3cc(C(=O)O)ccc3O)C(C)=CC[C@@H]12
InChIKey: IIMZFSAVKIVVHG-DAANFHMWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human N-terminal His6-tagged 5-lipoxygenase arachidonic acid by UV-vis spectrometry
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 410.6, ALogP 7.16, HBA 2, HBD 2, PSA 57.53, QED 0.49
Compound (SMILES): CC(C(c1ccc2cc(OCC(C)(C)C(=O)O)ccc2c1)n1ccnc1)N(C)C
InChIKey: YLMRCYCGLCIPMC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Selectivity towards cytochrome P450 2D6 enzyme activity
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 395.5, ALogP 4.07, HBA 5, HBD 1, PSA 67.59, QED 0.62
Compound (SMILES): O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2
InChIKey: LDXDSHIEDAPSSA-OAHLLOKOSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of U-46,619-induced inositol phosphate accumulation at human Thromboxane A2 receptor
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 416.47, ALogP 3.09, HBA 4, HBD 2, PSA 88.4, QED 0.65
Compound (SMILES): Cc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(F)cc12
InChIKey: JLPYLHLUHJOPNL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 373.86, ALogP 5.44, HBA 2, HBD 1, PSA 42.23, QED 0.65
Compound (SMILES): O=P(O)(O)CP(=O)(O)O
InChIKey: MBKDYNNUVRNNRF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 176, ALogP -0.7, HBA 2, HBD 4, PSA 115.06, QED 0.41
Compound (SMILES): CS(=O)(=O)N(CC1CC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2)CC1
InChIKey: VLUNLEWDGMQENF-XZWHSSHBSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Effective concentration determined against melanocortin-5 receptor
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 650.25, ALogP 3.61, HBA 6, HBD 2, PSA 102.06, QED 0.35
Compound (SMILES): CCCN(c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2)CC1)S(C)(=O)=O
InChIKey: XMTYQIRCWZBVAL-URLMMPGGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro inhibitory concentration required against melanocortin 4 receptor using [125I]NDP-MSH as radioligand
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 638.23, ALogP 3.61, HBA 6, HBD 2, PSA 102.06, QED 0.35
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4noc(-c5cccc(OC)c5)n4)cc3)[nH]c2n(CCC)c1=O
InChIKey: AHJHSANRNGKAFS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against Adenosine A2a receptor labeled by [3H]ZM-241385 in membranes prepared from HEK-A2A cells
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 516.56, ALogP 4.01, HBA 10, HBD 1, PSA 130.06, QED 0.29
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4nc(-c5ccc(F)cc5)no4)cc3)[nH]c2n(CCC)c1=O
InChIKey: LKWRGPUPPVWOTK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity for adenosine A2a receptor by using as [3H]ZM-241385 (2 nM) radioligand in membranes from HEK-A2A cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 504.52, ALogP 4.14, HBA 9, HBD 1, PSA 120.83, QED 0.32
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4noc(-c5ccccc5OC)n4)cc3)[nH]c2n(CCC)c1=O
InChIKey: JNJWKLSCJORTLT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity for adenosine A2a receptor by using as [3H]ZM-241385 (2 nM) radioligand in membranes from HEK-A2A cells
Measurement: Ki = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 516.56, ALogP 4.01, HBA 10, HBD 1, PSA 130.06, QED 0.29
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: YYNCXEIEPLRPCR-DZUOILHNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to DOP (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 586.69, ALogP 1.88, HBA 7, HBD 4, PSA 151.06, QED 0.24
Compound (SMILES): NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: JZSLBNUKUIAYPN-LJWNLINESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane
Measurement: Ki = 9.35 nM (pChEMBL 8.029999732971191)
Descriptors: MW 586.69, ALogP 0.7, HBA 7, HBD 6, PSA 179.88, QED 0.1
Compound (SMILES): CCOc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: CBQGYUDMJHNJBX-OALUTQOASA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 313.4, ALogP 3.19, HBA 4, HBD 1, PSA 39.72, QED 0.89
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NCc3ccc4c(c3)OCO4)c(=O)[nH]c12
InChIKey: GRAJFFFXJYFVOC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of [35S]GTP-gamma-S binding to human CB2 receptor expressed in CHO cells
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 438.48, ALogP 3.76, HBA 6, HBD 2, PSA 98.88, QED 0.49
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3cc(I)ccc23)cc1
InChIKey: JHOTYHDSLIUKCJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 504.37, ALogP 4.13, HBA 5, HBD 0, PSA 43.7, QED 0.37
Compound (SMILES): CN(C)c1nc(N[C@H]2CC[C@@H](NC(=O)c3ccc(F)c(F)c3)CC2)nc2ccccc12
InChIKey: FAIMGWSOSCFGRU-IYBDPMFKSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]rauwolsine from human 5HT2B receptor
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 425.48, ALogP 4.13, HBA 5, HBD 2, PSA 70.15, QED 0.64
Compound (SMILES): Cc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(-c3ccc(-c4ccccc4)c(F)c3)cc12
InChIKey: WNFJTGITKNIPNM-UHFFFAOYSA-N
Target: Prostaglandin E synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z7
Assay: In vitro inhibition against recombinant human mPGES-2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 526.05, ALogP 8.78, HBA 2, HBD 1, PSA 42.23, QED 0.23
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)c3ccccc3C(C)(C)C2=O)CC1
InChIKey: JFNKXGOEOQCXDM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.51, ALogP 2.78, HBA 5, HBD 0, PSA 53.09, QED 0.71
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1ccc([N+](=O)[O-])cc1
InChIKey: BBOBQBOYMRDFSY-GADTUSCJSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Ability to displace [3H]rauwolscine from cloned human Alpha-2B adrenergic receptor
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 608.74, ALogP 6.43, HBA 7, HBD 2, PSA 117.3, QED 0.12
Compound (SMILES): CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O
InChIKey: MBMBGCFOFBJSGT-KUBAVDMBSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 328.5, ALogP 6.55, HBA 1, HBD 1, PSA 37.3, QED 0.37
Compound (SMILES): CCS(=O)(=O)Nc1cccc(C(=C2CCCCC2)c2c[nH]cn2)c1
InChIKey: MTZVJHSZYMWIAG-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 84921.4 nM (pChEMBL 4.070000171661377)
Descriptors: MW 345.47, ALogP 3.94, HBA 3, HBD 2, PSA 74.85, QED 0.86
Compound (SMILES): CC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(C)N1
InChIKey: RJEWWPFKTYWTSS-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Binding affinity against rat L-type calcium channel
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 607.76, ALogP 5.29, HBA 6, HBD 3, PSA 130.6, QED 0.15
Compound (SMILES): COc1cc(CNc2ccc(C(=N)N)cc2)ccc1OCc1ccccc1
InChIKey: YPLDWUAEABIXKN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The value of binding constant measured against human Thrombin
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 361.45, ALogP 4.17, HBA 4, HBD 3, PSA 80.36, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)c2cc(OC)ccc2S(=O)(=O)c2ccc([C@H](C)NS(C)(=O)=O)cc2)cc1
InChIKey: NXODIUKWAVUFGF-INIZCTEOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity for cannabinoid receptor 1
Measurement: Ki = 905 nM (pChEMBL 6.039999961853027)
Descriptors: MW 539.65, ALogP 2.98, HBA 8, HBD 1, PSA 132.91, QED 0.44
Compound (SMILES): N[C@H](C(=O)N1Cc2ccccc2C1)C1CCCCC1
InChIKey: SUSVSQMWKFICCC-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against dipeptidylpeptidase 2 
Measurement: IC50 = 16520 nM (pChEMBL 4.78000020980835)
Descriptors: MW 258.36, ALogP 2.44, HBA 2, HBD 1, PSA 46.33, QED 0.89
Compound (SMILES): COc1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
InChIKey: MVQYJJBKEKHCBP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibitory concentration tested against Cyclin dependant kinase 4-cyclinD1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.31, ALogP 4.36, HBA 4, HBD 1, PSA 55.49, QED 0.6
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: BLQSJTWUUQHVBT-GOTSBHOMSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant His-tagged DPP8 expressed in insect cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 481.55, ALogP 2.43, HBA 5, HBD 1, PSA 93.67, QED 0.68
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)N1CCc2ccccc2C1
InChIKey: XCUPYUKEECXEPG-HOTGVXAUSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against dipeptidylpeptidase 2 
Measurement: IC50 = 31259 nM (pChEMBL 4.5)
Descriptors: MW 326.4, ALogP 0.8, HBA 4, HBD 1, PSA 90.43, QED 0.89
Compound (SMILES): COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(O)cc2)ccc1O
InChIKey: UEPVWRDHSPMIAZ-IZTHOABVSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Human Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.36, ALogP 3.84, HBA 5, HBD 3, PSA 86.99, QED 0.42
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)[nH]n2)ccc1O
InChIKey: LKLASFRCXLTNMY-FCXRPNKRSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human neutrophils using arachidonic acid as substrate preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 364.4, ALogP 4.18, HBA 5, HBD 3, PSA 87.6, QED 0.61
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)on2)ccc1O
InChIKey: MRBBFOWSPXHYQT-FCXRPNKRSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: Inhibition of autophosphorylated alphaCaMK2 using GST-NR2A as substrate incubated for 1 min prior to substrate addition measured after 1 min
Measurement: IC50 = 24440 nM (pChEMBL 4.610000133514404)
Descriptors: MW 365.39, ALogP 4.44, HBA 6, HBD 2, PSA 84.95, QED 0.67
Compound (SMILES): Cc1ccc(Cl)c(OC(CCN2CCC(n3c(O)nc4ccccc43)CC2)C(C)C)c1
InChIKey: FFCBURJABQUALQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human opioid receptor mu 1 was determined by using [3H]diprenorphine as radioligand expressed in Chinese hamster ovary (CHO) cells
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 442, ALogP 5.83, HBA 5, HBD 1, PSA 50.52, QED 0.5
Compound (SMILES): Cc1ccccc1-c1ccc(-c2ccc3c(c2)c(C)c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)cc1F
InChIKey: IYCJVTFMIQICDJ-UHFFFAOYSA-N
Target: Prostaglandin E synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z7
Assay: In vitro inhibition against recombinant human mPGES-2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 540.08, ALogP 9.09, HBA 2, HBD 1, PSA 42.23, QED 0.22
Compound (SMILES): Cc1ccc(Cl)c(OC(c2ccccc2)C(O)CN2CCC(n3c(O)nc4ccccc43)CC2)c1
InChIKey: DDUYHDSZXXYGIS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human opioid receptor mu 1 was determined by using [3H]diprenorphine as radioligand expressed in Chinese hamster ovary (CHO) cells
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 492.02, ALogP 5.52, HBA 6, HBD 2, PSA 70.75, QED 0.36
Compound (SMILES): O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@H]1CCCCN1
InChIKey: XEEQGYMUWCZPDN-DOMZBBRYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as reduction in 6-beta-hydroxy-testosterone formation using testosterone as substrate preincubated for 20 mins in presence of NADPH followed by incubation with substrate for 10 mins by LC-MS/MS analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 378.32, ALogP 4.45, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): CC(COc1ccc2c(c1)NC(=O)CO2)NCC(O)COc1cccc2[nH]ccc12
InChIKey: WRLALEDDWSKGGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Mean negative logarithim of binding affinity was measured for the human 5-hydroxytryptamine 1A receptor; n>/=3
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 411.46, ALogP 2.3, HBA 6, HBD 4, PSA 104.84, QED 0.43
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: JSSBJZNAQLSMID-CZNDPXEESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from HEK293 cells expressing human melanocortin-3 receptor
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 642.27, ALogP 4.82, HBA 6, HBD 3, PSA 76.71, QED 0.2
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: PJSUYRBCBFPCQW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human cloned 5HT2C receptor expressed in HEK293 cells
Measurement: Ki < 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 431.54, ALogP 4.21, HBA 5, HBD 1, PSA 63.69, QED 0.63
Compound (SMILES): CC(C(c1ccc2cc(OCC(C)(C)C(=O)O)ccc2c1)n1ccnc1)N(C)C
InChIKey: YLMRCYCGLCIPMC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Selectivity towards cytochrome P450 2C9 enzyme activity
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 395.5, ALogP 4.07, HBA 5, HBD 1, PSA 67.59, QED 0.62
Compound (SMILES): O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2
InChIKey: LDXDSHIEDAPSSA-OAHLLOKOSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of beta-arrestin translocation at human Thromboxane A2 receptor in BRET assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 416.47, ALogP 3.09, HBA 4, HBD 2, PSA 88.4, QED 0.65
Compound (SMILES): Cc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(F)cc12
InChIKey: JLPYLHLUHJOPNL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 373.86, ALogP 5.44, HBA 2, HBD 1, PSA 42.23, QED 0.65
Compound (SMILES): O=P(O)(O)CP(=O)(O)O
InChIKey: MBKDYNNUVRNNRF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 176, ALogP -0.7, HBA 2, HBD 4, PSA 115.06, QED 0.41
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4noc(-c5cccc(OC)c5)n4)cc3)[nH]c2n(CCC)c1=O
InChIKey: AHJHSANRNGKAFS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against Adenosine A3 receptor by displacement of specific binding of [125I]AB-MECA in membranes prepared from CHO-A3 cells
Measurement: Ki > 167 nM (pChEMBL 6.7769999504089355)
Descriptors: MW 516.56, ALogP 4.01, HBA 10, HBD 1, PSA 130.06, QED 0.29
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4nc(-c5ccc(F)cc5)no4)cc3)[nH]c2n(CCC)c1=O
InChIKey: LKWRGPUPPVWOTK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity for adenosine A2a receptor labeled by [3H]ZM-241,385 in membranes from HEK-A2A cells
Measurement: Ki > 23 nM (pChEMBL 7.638000011444092)
Descriptors: MW 504.52, ALogP 4.14, HBA 9, HBD 1, PSA 120.83, QED 0.32
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4noc(-c5ccccc5OC)n4)cc3)[nH]c2n(CCC)c1=O
InChIKey: JNJWKLSCJORTLT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against Adenosine A2a receptor labeled by [3H]ZM-241385 in membranes prepared from HEK-A2A cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 516.56, ALogP 4.01, HBA 10, HBD 1, PSA 130.06, QED 0.29
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: YYNCXEIEPLRPCR-DZUOILHNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro inhibitory concentration against Opioid receptor mu 1 was measured using guinea pig ileum assay
Measurement: IC50 = 42.1 nM (pChEMBL 7.380000114440918)
Descriptors: MW 586.69, ALogP 1.88, HBA 7, HBD 4, PSA 151.06, QED 0.24
Compound (SMILES): CCOc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: CBQGYUDMJHNJBX-OALUTQOASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 313.4, ALogP 3.19, HBA 4, HBD 1, PSA 39.72, QED 0.89
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NCc3ccc4c(c3)OCO4)c(=O)[nH]c12
InChIKey: GRAJFFFXJYFVOC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 438.48, ALogP 3.76, HBA 6, HBD 2, PSA 98.88, QED 0.49
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3cc(I)ccc23)cc1
InChIKey: JHOTYHDSLIUKCJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 504.37, ALogP 4.13, HBA 5, HBD 0, PSA 43.7, QED 0.37
Compound (SMILES): CN(C)c1nc(N[C@H]2CC[C@@H](NC(=O)c3ccc(F)c(F)c3)CC2)nc2ccccc12
InChIKey: FAIMGWSOSCFGRU-IYBDPMFKSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]MK-912 from human adrenergic alpha2A receptor
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 425.48, ALogP 4.13, HBA 5, HBD 2, PSA 70.15, QED 0.64
Compound (SMILES): Cc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(-c3ccc(-c4ccccc4)c(F)c3)cc12
InChIKey: WNFJTGITKNIPNM-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition against human Thromboxane synthase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 526.05, ALogP 8.78, HBA 2, HBD 1, PSA 42.23, QED 0.23
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)c3ccccc3C(C)(C)C2=O)CC1
InChIKey: JFNKXGOEOQCXDM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.51, ALogP 2.78, HBA 5, HBD 0, PSA 53.09, QED 0.71
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1ccc([N+](=O)[O-])cc1
InChIKey: BBOBQBOYMRDFSY-GADTUSCJSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Ability to displace [3H]rauwolscine from cloned human Alpha-2C adrenergic receptor
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 608.74, ALogP 6.43, HBA 7, HBD 2, PSA 117.3, QED 0.12
Compound (SMILES): CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O
InChIKey: MBMBGCFOFBJSGT-KUBAVDMBSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 328.5, ALogP 6.55, HBA 1, HBD 1, PSA 37.3, QED 0.37
Compound (SMILES): CCS(=O)(=O)Nc1cccc(C(=C2CCCCC2)c2c[nH]cn2)c1
InChIKey: MTZVJHSZYMWIAG-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 345.47, ALogP 3.94, HBA 3, HBD 2, PSA 74.85, QED 0.86
Compound (SMILES): CC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(C)N1
InChIKey: RJEWWPFKTYWTSS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity was tested on human Alpha-1A adrenergic receptor
Measurement: Ki = 1.862 nM (pChEMBL 8.729999542236328)
Descriptors: MW 607.76, ALogP 5.29, HBA 6, HBD 3, PSA 130.6, QED 0.15
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: BLQSJTWUUQHVBT-GOTSBHOMSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant His-tagged DPP9 expressed in insect cells
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 481.55, ALogP 2.43, HBA 5, HBD 1, PSA 93.67, QED 0.68
Compound (SMILES): COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(O)cc2)ccc1O
InChIKey: UEPVWRDHSPMIAZ-IZTHOABVSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 8095 nM (pChEMBL 5.090000152587891)
Descriptors: MW 338.36, ALogP 3.84, HBA 5, HBD 3, PSA 86.99, QED 0.42
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)[nH]n2)ccc1O
InChIKey: LKLASFRCXLTNMY-FCXRPNKRSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO-mediated LTB4 formation in LPS-stimulated human monocytes preincubated for 15 mins before arachidonic acid substrate addition measured after 30 mins by UPLC-MS/MS analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 364.4, ALogP 4.18, HBA 5, HBD 3, PSA 87.6, QED 0.61
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)on2)ccc1O
InChIKey: MRBBFOWSPXHYQT-FCXRPNKRSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: Inhibition of autophosphorylated alphaCaMK2 using GST-NR2A as substrate incubated for 1 min prior to substrate addition measured after 1 min in presence of EGTA
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 365.39, ALogP 4.44, HBA 6, HBD 2, PSA 84.95, QED 0.67
Compound (SMILES): Cc1ccc(Cl)c(OC(CCN2CCC(n3c(O)nc4ccccc43)CC2)C(C)C)c1
InChIKey: FFCBURJABQUALQ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibitory concentration measured by cellular decreases in forskolin stimulated cAMP in CHO cells stably transfected with hORL1 receptor
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 442, ALogP 5.83, HBA 5, HBD 1, PSA 50.52, QED 0.5
Compound (SMILES): Cc1ccccc1-c1ccc(-c2ccc3c(c2)c(C)c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)cc1F
InChIKey: IYCJVTFMIQICDJ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition against human Thromboxane synthase
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 540.08, ALogP 9.09, HBA 2, HBD 1, PSA 42.23, QED 0.22
Compound (SMILES): O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@H]1CCCCN1
InChIKey: XEEQGYMUWCZPDN-DOMZBBRYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as reduction in 1'-hydroxy midazolam formation using midazolam as substrate preincubated for 20 mins in absence of NADPH followed by incubation with substrate for 10 mins by LC-MS/MS analysis
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 378.32, ALogP 4.45, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): CC(COc1ccc2c(c1)NC(=O)CO2)NCC(O)COc1cccc2[nH]ccc12
InChIKey: WRLALEDDWSKGGQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Mean negative logarithim of binding affinity was measured for the rat serotonin transporter; n>/=3
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 411.46, ALogP 2.3, HBA 6, HBD 4, PSA 104.84, QED 0.43
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: JSSBJZNAQLSMID-CZNDPXEESA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from HEK293 cells expressing human melanocortin-5 receptor
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 642.27, ALogP 4.82, HBA 6, HBD 3, PSA 76.71, QED 0.2
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: PJSUYRBCBFPCQW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in HeLa cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 431.54, ALogP 4.21, HBA 5, HBD 1, PSA 63.69, QED 0.63
Compound (SMILES): CC(C(c1ccc2cc(OCC(C)(C)C(=O)O)ccc2c1)n1ccnc1)N(C)C
InChIKey: YLMRCYCGLCIPMC-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Potency towards cytochrome P 450 26 enzyme activity
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 395.5, ALogP 4.07, HBA 5, HBD 1, PSA 67.59, QED 0.62
Compound (SMILES): O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2
InChIKey: LDXDSHIEDAPSSA-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Inhibition of [3H]-PGD-2 binding to human Prostaglandin D2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 416.47, ALogP 3.09, HBA 4, HBD 2, PSA 88.4, QED 0.65
Compound (SMILES): Cc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(F)cc12
InChIKey: JLPYLHLUHJOPNL-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 373.86, ALogP 5.44, HBA 2, HBD 1, PSA 42.23, QED 0.65
Compound (SMILES): O=P(O)(O)CP(=O)(O)O
InChIKey: MBKDYNNUVRNNRF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP-2 pretreated for 30 mins measured 2 to 4 hrs after Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate addition by fluorescence analysis
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 176, ALogP -0.7, HBA 2, HBD 4, PSA 115.06, QED 0.41