lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc2nc(NS(=O)(=O)c3ccc4c5c(cccc35)C(=O)N4CC)sc2c1
InChIKey: UVWMXCVDTUHBFA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at human His6-tagged RORgamma ligand binding domain (262 to 507 aa) assessed as inhibition of SRC1-4 co-activator peptide recruitment by luminescence-based AlphaScreen assay
Measurement: IC50 = 6720 nM (pChEMBL 5.170000076293945)
Descriptors: MW 453.55, ALogP 4.63, HBA 6, HBD 1, PSA 88.6, QED 0.46
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4cccc5ccncc45)ccc1c23
InChIKey: IZENNZNYQVFPJG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at human His6-tagged RORgamma ligand binding domain (262 to 507 aa) assessed as inhibition of SRC1-4 co-activator peptide recruitment by luminescence-based AlphaScreen assay
Measurement: IC50 = 17520 nM (pChEMBL 4.760000228881836)
Descriptors: MW 403.46, ALogP 4.17, HBA 4, HBD 1, PSA 79.37, QED 0.55
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(N5CCOCC5)cc4)ccc1c23
InChIKey: YCOXQYUSYKAHEG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at human His6-tagged RORgamma ligand binding domain (262 to 507 aa) assessed as inhibition of SRC1-4 co-activator peptide recruitment by luminescence-based AlphaScreen assay
Measurement: IC50 = 12150 nM (pChEMBL 4.920000076293945)
Descriptors: MW 437.52, ALogP 3.46, HBA 5, HBD 1, PSA 78.95, QED 0.66
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCCNC(=O)c4cc(O)c5c(c4)C(=O)c4cccc(O)c4C5=O)c3C(C1)C2.Cl
InChIKey: CSQQTKZIMMIEDI-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using methoxycoumarin-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys-dinitrophenyl as substrate preincubated for 1 hr by FRET assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 706.28, ALogP 9.03, HBA 7, HBD 4, PSA 128.62, QED 0.07
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCCCNC(=O)c4cc(O)c5c(c4)C(=O)c4cccc(O)c4C5=O)c3C(C1)C2.Cl
InChIKey: LCRUQWLFDXPNPA-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using methoxycoumarin-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys-dinitrophenyl as substrate preincubated for 1 hr by FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 720.31, ALogP 9.42, HBA 7, HBD 4, PSA 128.62, QED 0.07
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCc4ccc(CNC(=O)c5cc(O)c6c(c5)C(=O)c5cccc(O)c5C6=O)cc4)c3C(C1)C2.Cl
InChIKey: RIVZUMYSVIHQNG-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using methoxycoumarin-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys-dinitrophenyl as substrate preincubated for 1 hr by FRET assay
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 670.17, ALogP 7.61, HBA 7, HBD 4, PSA 128.62, QED 0.13
Compound (SMILES): COc1ccc(-c2ccccc2)cc1C(C)C#Cc1c(C)nc(N)nc1N
InChIKey: PFZXPVFWXCUAJW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Enzyme Inhibition Assay: Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aureus and S. pyogenes inhibition, and evaluated for mammalian cell toxicity.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 358.45, ALogP 3.78, HBA 5, HBD 2, PSA 87.05, QED 0.7
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: PWTPHMJTGGEKCZ-SJSXQSQASA-O
Target: Chromobox protein homolog 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC52
Assay: Binding affinity to CBX8 (unknown origin) by isothermal titration calorimetry assay
Measurement: Kd = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 648.83, ALogP -0.91, HBA 7, HBD 7, PSA 208.82, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: CMAVMDKQDSBJEX-NELKFLMZSA-O
Target: Chromobox protein homolog 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC52
Assay: Binding affinity to CBX8 (unknown origin) by isothermal titration calorimetry assay
Measurement: Kd = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 698.84, ALogP -1, HBA 8, HBD 8, PSA 229.05, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@H](CO)C(N)=O
InChIKey: PWTPHMJTGGEKCZ-LRQPEXKUSA-O
Target: Chromobox protein homolog 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC52
Assay: Binding affinity to CBX8 (unknown origin) by isothermal titration calorimetry assay
Measurement: Kd = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 648.83, ALogP -0.91, HBA 7, HBD 7, PSA 208.82, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: IYNXOWDBMYJFIU-WWMNZPEASA-O
Target: Chromobox protein homolog 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC52
Assay: Binding affinity to CBX8 (unknown origin) by isothermal titration calorimetry assay
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 789.79, ALogP 1.15, HBA 7, HBD 7, PSA 208.82, QED 0.07
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)Nc3ccc(N4CCOCC4)cc3)c3cccc1c23
InChIKey: VYOYSVRPLABGTC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at human His6-tagged RORgamma ligand binding domain (262 to 507 aa) assessed as inhibition of SRC1-4 co-activator peptide recruitment by luminescence-based AlphaScreen assay
Measurement: IC50 = 48420 nM (pChEMBL 4.320000171661377)
Descriptors: MW 409.47, ALogP 3.04, HBA 5, HBD 2, PSA 87.74, QED 0.69
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)NCCN4CCOCC4)ccc1c23
InChIKey: DWAFHBUBFQTYQY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) cells using biotin-H4KAc4 as substrate incubated for 2 hrs by alphascreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 389.48, ALogP 1.43, HBA 5, HBD 1, PSA 78.95, QED 0.81
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)c3cccc1c23
InChIKey: DWCKWRDXAXHZKY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at human His6-tagged RORgamma ligand binding domain (262 to 507 aa) assessed as inhibition of SRC1-4 co-activator peptide recruitment by luminescence-based AlphaScreen assay
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 416.46, ALogP 5, HBA 4, HBD 2, PSA 84.5, QED 0.48
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(/N=N/c5ccccc5)cc4)ccc1c23
InChIKey: AADSJPKBOIGAAW-CYYJNZCTSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at human His6-tagged RORgamma ligand binding domain (262 to 507 aa) assessed as inhibition of SRC1-4 co-activator peptide recruitment by luminescence-based AlphaScreen assay
Measurement: IC50 = 6050 nM (pChEMBL 5.21999979019165)
Descriptors: MW 456.53, ALogP 6.04, HBA 5, HBD 1, PSA 91.2, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc4c5c(cccc35)C(=O)N4)cc2)cc1
InChIKey: HBQUFCGXVHGEPD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at human His6-tagged RORgamma ligand binding domain (262 to 507 aa) assessed as inhibition of SRC1-4 co-activator peptide recruitment by luminescence-based AlphaScreen assay
Measurement: IC50 = 8350 nM (pChEMBL 5.079999923706055)
Descriptors: MW 473.51, ALogP 4.47, HBA 5, HBD 3, PSA 113.6, QED 0.38
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4cccc(NC(=O)OC(C)(C)C)c4)ccc1c23
InChIKey: OSEKJLPRHACLQL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at human His6-tagged RORgamma ligand binding domain (262 to 507 aa) assessed as inhibition of SRC1-4 co-activator peptide recruitment by luminescence-based AlphaScreen assay
Measurement: IC50 = 7040 nM (pChEMBL 5.150000095367432)
Descriptors: MW 467.55, ALogP 4.97, HBA 5, HBD 2, PSA 104.81, QED 0.55
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(C(C)=O)cc4)ccc1c23
InChIKey: TWOOVCPUMKWXNA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at human His6-tagged RORgamma ligand binding domain (262 to 507 aa) assessed as inhibition of SRC1-4 co-activator peptide recruitment by luminescence-based AlphaScreen assay
Measurement: IC50 = 70140 nM (pChEMBL 4.150000095367432)
Descriptors: MW 394.45, ALogP 3.82, HBA 4, HBD 1, PSA 83.55, QED 0.67
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)NC4CCN(C(C)=O)CC4)ccc1c23
InChIKey: OCAANUCNWHJWBD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) cells using biotin-H4KAc4 as substrate incubated for 2 hrs by alphascreen assay
Measurement: IC50 = 7550 nM (pChEMBL 5.119999885559082)
Descriptors: MW 401.49, ALogP 2.11, HBA 4, HBD 1, PSA 86.79, QED 0.85
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)NCC4CCN(C(C)=O)CC4)ccc1c23
InChIKey: DRBVUHJDRZINML-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at Gal4-fused RORgamma (unknown origin) expressed in 293T cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 6030 nM (pChEMBL 5.21999979019165)
Descriptors: MW 415.52, ALogP 2.36, HBA 4, HBD 1, PSA 86.79, QED 0.81
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(NC(C)=O)cc4)ccc1c23
InChIKey: HQYQJCSODDOMTE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at full-length RORgamma (unknown origin) expressed in 293T cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 409.47, ALogP 3.58, HBA 4, HBD 2, PSA 95.58, QED 0.67
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccccc4C(C)(C)C)ccc1c23
InChIKey: JZFPQXYCIYFFCS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at human His6-tagged RORgamma ligand binding domain (262 to 507 aa) assessed as inhibition of SRC1-4 co-activator peptide recruitment by luminescence-based AlphaScreen assay
Measurement: IC50 = 18980 nM (pChEMBL 4.71999979019165)
Descriptors: MW 408.52, ALogP 4.92, HBA 3, HBD 1, PSA 66.48, QED 0.67
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(OC)c(OC)c4)ccc1c23
InChIKey: CSCNKXNQAPIIDE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at human His6-tagged RORgamma ligand binding domain (262 to 507 aa) assessed as inhibition of SRC1-4 co-activator peptide recruitment by luminescence-based AlphaScreen assay
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 412.47, ALogP 3.64, HBA 5, HBD 1, PSA 84.94, QED 0.67
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)NCc4cc(Cl)ccc4Cl)ccc1c23
InChIKey: ZTUTWOVXSWGGSQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at human His6-tagged RORgamma ligand binding domain (262 to 507 aa) assessed as inhibition of SRC1-4 co-activator peptide recruitment by luminescence-based AlphaScreen assay
Measurement: IC50 = 31610 nM (pChEMBL 4.5)
Descriptors: MW 435.33, ALogP 4.61, HBA 3, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): COC(=O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)NC(CO)CO)C2CCCC2)cc1
InChIKey: RVSBUVWESBGOMR-OPPLUPLLSA-O
Target: E3 SUMO-protein ligase CBX4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00257
Assay: Binding affinity to CBX4 (unknown origin) by isothermal titration calorimetry assay
Measurement: Kd = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 767.95, ALogP 0.82, HBA 9, HBD 7, PSA 212.26, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: SVWSKJCJNAIKNH-MJZUAXFLSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-pE13F from human apelin receptor expressed in CHO cell membranes after 1 hr by gamma counting analysis
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 2138.59
Compound (SMILES): CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(S(=O)(=O)NCCCC[C@H](NC(=O)Cc3csc(=N)n3C)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[n+]3C)C(=O)NC3CCN(C)CC3)cc2S(=O)(=O)[O-])cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: XXAJFHKETAFVCS-GPPUWUEZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Agonist activity at rat apelin receptor expressed in CHO cell membranes coexpressing EGFP assessed as inhibition of forskolin-induced cAMP production after 30 mins by fluorescence analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 1165.54
Compound (SMILES): CN1C(=O)c2ccccc2[S+]([O-])c2ccc(C(=O)NCCc3cccs3)cc21
InChIKey: YXLLQNMKIDBOGH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at ProLink-tagged D3 receptor (unknown origin) expressed in CHO cells assessed as inhibition of dopamine-stimulated beta-arrestin binding treated for 90 mins prior to dopamine challenge by PathHunter DiscoveRx assay
Measurement: AC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 410.52, ALogP 3.48, HBA 4, HBD 1, PSA 72.47, QED 0.67
Compound (SMILES): CCN1C(=O)c2ccccc2[S@+]([O-])c2ccc(C(=O)NCc3ccc(OC)cc3)cc21
InChIKey: UFOYCFLCNQFALX-HKBQPEDESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at ProLink-tagged D3 receptor (unknown origin) expressed in CHO cells assessed as inhibition of dopamine-stimulated beta-arrestin binding treated for 90 mins prior to dopamine challenge by PathHunter DiscoveRx assay
Measurement: AC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 434.52, ALogP 3.77, HBA 4, HBD 1, PSA 81.7, QED 0.62
Compound (SMILES): CCN1C(=O)c2ccccc2[S@+]([O-])c2ccc(C(=O)NCc3ccc(F)cc3)cc21
InChIKey: VPRRPJPYZLZPNF-PMERELPUSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at ProLink-tagged D3 receptor (unknown origin) expressed in CHO cells assessed as inhibition of dopamine-stimulated beta-arrestin binding treated for 90 mins prior to dopamine challenge by PathHunter DiscoveRx assay
Measurement: AC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 422.48, ALogP 3.9, HBA 3, HBD 1, PSA 72.47, QED 0.65
Compound (SMILES): CCN1C(=O)c2ccccc2[S@+]([O-])c2ccc(C(=O)NCc3ccc(C#N)cc3)cc21
InChIKey: VUTNNUCTOQWFCV-HKBQPEDESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at ProLink-tagged D3 receptor (unknown origin) expressed in CHO cells assessed as inhibition of dopamine-stimulated beta-arrestin binding treated for 90 mins prior to dopamine challenge by PathHunter DiscoveRx assay
Measurement: AC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 429.5, ALogP 3.64, HBA 4, HBD 1, PSA 96.26, QED 0.64
Compound (SMILES): CCN1C(=O)c2ccccc2[S@+]([O-])c2ccc(C(=O)N[C@H](C)c3ccc(Br)cc3)cc21
InChIKey: PGBIKSUFINVTHD-QLCIJSRNSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at ProLink-tagged D3 receptor (unknown origin) expressed in CHO cells assessed as inhibition of dopamine-stimulated beta-arrestin binding treated for 90 mins prior to dopamine challenge by PathHunter DiscoveRx assay
Measurement: AC50 = 9130 nM (pChEMBL 5.039999961853027)
Descriptors: MW 497.41, ALogP 5.09, HBA 3, HBD 1, PSA 72.47, QED 0.51
Compound (SMILES): CCN1C(=O)c2ccccc2[S@+]([O-])c2ccc(C(=O)N[C@H](C)c3ccc4ccccc4c3)cc21
InChIKey: IGIPSUCYDDNAQY-JTYJAPAGSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at ProLink-tagged D3 receptor (unknown origin) expressed in CHO cells assessed as inhibition of dopamine-stimulated beta-arrestin binding treated for 90 mins prior to dopamine challenge by PathHunter DiscoveRx assay
Measurement: AC50 = 32400 nM (pChEMBL 4.489999771118164)
Descriptors: MW 468.58, ALogP 5.48, HBA 3, HBD 1, PSA 72.47, QED 0.4
Compound (SMILES): CN1C(=O)c2ccccc2[S@+]([O-])c2ccc(C(=O)NCc3ccc(Cl)cc3)cc21
InChIKey: UVDKNORLEFTOMX-LJAQVGFWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at ProLink-tagged D3 receptor (unknown origin) expressed in CHO cells assessed as inhibition of dopamine-stimulated beta-arrestin binding treated for 90 mins prior to dopamine challenge by PathHunter DiscoveRx assay
Measurement: AC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 424.91, ALogP 4.03, HBA 3, HBD 1, PSA 72.47, QED 0.65
Compound (SMILES): CN1C(=O)c2ccccc2[S@+]([O-])c2ccc(C(=O)NCc3ccc(Br)cc3)cc21
InChIKey: NXRNOJKUXYWBIA-LJAQVGFWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at ProLink-tagged D3 receptor (unknown origin) expressed in CHO cells assessed as inhibition of dopamine-stimulated beta-arrestin binding treated for 90 mins prior to dopamine challenge by PathHunter DiscoveRx assay
Measurement: AC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 469.36, ALogP 4.14, HBA 3, HBD 1, PSA 72.47, QED 0.59
Compound (SMILES): CN1C(=O)c2ccccc2[S@+]([O-])c2ccc(C(=O)NCc3cccnc3)cc21
InChIKey: RANRSXNHVJZBGA-NDEPHWFRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at ProLink-tagged D3 receptor (unknown origin) expressed in CHO cells assessed as inhibition of dopamine-stimulated beta-arrestin binding treated for 90 mins prior to dopamine challenge by PathHunter DiscoveRx assay
Measurement: AC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 391.45, ALogP 2.77, HBA 4, HBD 1, PSA 85.36, QED 0.7
Compound (SMILES): CN1C(=O)c2ccccc2[S@+]([O-])c2ccc(C(=O)NCCN3CCCC3)cc21
InChIKey: PYVFEIJTIUOBFF-NDEPHWFRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at ProLink-tagged D3 receptor (unknown origin) expressed in CHO cells assessed as inhibition of dopamine-stimulated beta-arrestin binding treated for 90 mins prior to dopamine challenge by PathHunter DiscoveRx assay
Measurement: AC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 397.5, ALogP 2.27, HBA 4, HBD 1, PSA 75.71, QED 0.8
Compound (SMILES): CN1C(=O)c2ccccc2[S@+]([O-])c2ccc(C(=O)NCCc3cccs3)cc21
InChIKey: YXLLQNMKIDBOGH-NDEPHWFRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at ProLink-tagged D3 receptor (unknown origin) expressed in CHO cells assessed as inhibition of dopamine-stimulated beta-arrestin binding treated for 90 mins prior to dopamine challenge by PathHunter DiscoveRx assay
Measurement: AC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 410.52, ALogP 3.48, HBA 4, HBD 1, PSA 72.47, QED 0.67
Compound (SMILES): CN1C(=O)c2ccccc2[S@@+]([O-])c2ccc(C(=O)NCCc3cccs3)cc21
InChIKey: YXLLQNMKIDBOGH-MUUNZHRXSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at ProLink-tagged D3 receptor (unknown origin) expressed in CHO cells assessed as inhibition of dopamine-stimulated beta-arrestin binding treated for 90 mins prior to dopamine challenge by PathHunter DiscoveRx assay
Measurement: AC50 > 77000 nM (pChEMBL 4.113999843597412)
Descriptors: MW 410.52, ALogP 3.48, HBA 4, HBD 1, PSA 72.47, QED 0.67
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc(N2CCC[C@@H](C(=O)NCCc3ccc(C#N)cc3)C2)n1
InChIKey: JUZFKXCBDWBAPH-JOCHJYFZSA-N
Target: Transcriptional regulator ERG (SINGLE PROTEIN), Homo sapiens
UniProt: P11308
Assay: Inhibition of human ERG by patch clamp method
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 447.59, ALogP 1.98, HBA 7, HBD 1, PSA 88.39, QED 0.72
Compound (SMILES): CN1CCN(c2cc(C(F)(F)F)nc(N3CCC[C@@H](C(=O)NCCc4ccc(C#N)cc4)C3)n2)CC1
InChIKey: VXHHIPNHNBMMJV-HXUWFJFHSA-N
Target: Transcriptional regulator ERG (SINGLE PROTEIN), Homo sapiens
UniProt: P11308
Assay: Inhibition of human ERG by patch clamp method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 501.56, ALogP 2.69, HBA 7, HBD 1, PSA 88.39, QED 0.65
Compound (SMILES): Cc1nc(N2CCC[C@@H](C(=O)NCCc3ccc(C#N)cc3)C2)nc(N2CCN(C)CC2)c1F
InChIKey: MQTKTGBFRROXDQ-OAQYLSRUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 465.58, ALogP 2.12, HBA 7, HBD 1, PSA 88.39, QED 0.7
Compound (SMILES): Cc1nc(N2CCN(C)CC2)cc(N2CCC[C@@H](C(=O)NCCc3ccc(C#N)cc3)C2)n1
InChIKey: LDKJFGZHRKASEF-JOCHJYFZSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 447.59, ALogP 1.98, HBA 7, HBD 1, PSA 88.39, QED 0.72
Compound (SMILES): CN1CCN(c2cc(N3CCC[C@@H](C(=O)NCCc4ccc(C#N)cc4)C3)nc(C(F)(F)F)n2)CC1
InChIKey: YMFDSPVIOOOQTH-HXUWFJFHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 501.56, ALogP 2.69, HBA 7, HBD 1, PSA 88.39, QED 0.65
Compound (SMILES): N#Cc1ccc(CCNC(=O)[C@@H]2CCCN(c3cc(N4CCNCC4)nc(C(F)(F)F)n3)C2)cc1
InChIKey: UKDXGNZPPKPUKO-LJQANCHMSA-N
Target: Transcriptional regulator ERG (SINGLE PROTEIN), Homo sapiens
UniProt: P11308
Assay: Inhibition of human ERG by patch clamp method
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 487.53, ALogP 2.35, HBA 7, HBD 2, PSA 97.18, QED 0.65
Compound (SMILES): N#Cc1ccc(CCNC(=O)[C@@H]2CCCN(c3cc(N4CCN(C5COC5)CC4)nc(C(F)(F)F)n3)C2)cc1
InChIKey: NINLJGBDNUJAET-OAQYLSRUSA-N
Target: Transcriptional regulator ERG (SINGLE PROTEIN), Homo sapiens
UniProt: P11308
Assay: Inhibition of human ERG by patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 543.59, ALogP 2.46, HBA 8, HBD 1, PSA 97.62, QED 0.57
Compound (SMILES): CN1CCN(c2cc(N3CCC[C@@H](C(=O)NCCc4ccc(C#N)nc4)C3)nc(C(F)(F)F)n2)CC1
InChIKey: MKHYOYUIGKEBPI-GOSISDBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 502.55, ALogP 2.09, HBA 8, HBD 1, PSA 101.28, QED 0.64
Compound (SMILES): N#Cc1ccc(CCNC(=O)[C@@H]2CCCN(c3cc(N4CCNCC4)nc(C(F)(F)F)n3)C2)cn1
InChIKey: YNLLKLRKSASFQV-QGZVFWFLSA-N
Target: Transcriptional regulator ERG (SINGLE PROTEIN), Homo sapiens
UniProt: P11308
Assay: Inhibition of human ERG by patch clamp method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 488.52, ALogP 1.75, HBA 8, HBD 2, PSA 110.07, QED 0.63
Compound (SMILES): CCN1CCN(c2cc(N3CCC[C@@H](C(=O)NCCc4cnc(C#N)nc4)C3)nc(C(F)(F)F)n2)CC1
InChIKey: MJKSBDOYJVJJGS-GOSISDBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 517.56, ALogP 1.87, HBA 9, HBD 1, PSA 114.17, QED 0.59
Compound (SMILES): CN1CCN(c2cc(N3CCCC[C@H]3C(=O)NCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)CC1
InChIKey: JNWZPZQICCVLFU-FQEVSTJZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 501.56, ALogP 2.84, HBA 7, HBD 1, PSA 88.39, QED 0.65
Compound (SMILES): CN1CCN(c2cc(N3CCC[C@H]3C(=O)NCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)CC1
InChIKey: PIWZTMSNVDVOEQ-IBGZPJMESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 487.53, ALogP 2.45, HBA 7, HBD 1, PSA 88.39, QED 0.67
Compound (SMILES): CN1CCN(c2cc(N3CCC[C@@H]3C(=O)NCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)CC1
InChIKey: PIWZTMSNVDVOEQ-LJQANCHMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 487.53, ALogP 2.45, HBA 7, HBD 1, PSA 88.39, QED 0.67
Compound (SMILES): CN1CCN(c2cc(N3CC[C@H]3C(=O)NCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)CC1
InChIKey: IMDHTJNGKGZRCP-SFHVURJKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 473.5, ALogP 2.06, HBA 7, HBD 1, PSA 88.39, QED 0.69
Compound (SMILES): CN1CCN(c2cc(N3CC[C@@H]3C(=O)NCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)CC1
InChIKey: IMDHTJNGKGZRCP-GOSISDBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 473.5, ALogP 2.06, HBA 7, HBD 1, PSA 88.39, QED 0.69
Compound (SMILES): CCN1CCN(c2cc(N3CC[C@H]3C(=O)NCCc3ccc(C#N)nc3)nc(C(F)(F)F)n2)CC1
InChIKey: HFCRZUQHFUTZFW-SFHVURJKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 488.52, ALogP 1.84, HBA 8, HBD 1, PSA 101.28, QED 0.63
Compound (SMILES): O/N=C/c1nc(CCCCCNc2c3c(nc4ccccc24)CCCC3)ccc1O
InChIKey: KSMHDBPIJWXMSI-WGOQTCKBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of tabun-inhibited recombinant human AChE measured up to 10 mins by Ellman's method
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 404.51, ALogP 4.85, HBA 6, HBD 3, PSA 90.63, QED 0.22
Compound (SMILES): O/N=C/c1nc(CCCCNc2c3c(nc4ccccc24)CCCC3)ccc1O
InChIKey: WBLSVMZKFSZDDW-MFKUBSTISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of tabun-inhibited recombinant human AChE measured up to 10 mins by Ellman's method
Measurement: Kd = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 390.49, ALogP 4.46, HBA 6, HBD 3, PSA 90.63, QED 0.24
Compound (SMILES): Oc1ccc(N=C(c2ccc(O)cc2)c2ccc(O)cc2)cc1
InChIKey: SNDITXLTDSNRNT-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta (unknown origin) expressed in human HepG2 cells assessed as inhibition of 17beta-estradiol-induced transcriptional activation after 24 hrs by ERE-luciferase reporter gene assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 305.33, ALogP 3.97, HBA 4, HBD 3, PSA 73.05, QED 0.64
Compound (SMILES): Oc1ccc(/C(=N\c2ccccc2)c2ccc(O)cc2O)cc1
InChIKey: NGYDXIVYMLSPED-FMQUCBEESA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta (unknown origin) expressed in human HepG2 cells assessed as inhibition of 17beta-estradiol-induced transcriptional activation after 24 hrs by ERE-luciferase reporter gene assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 305.33, ALogP 3.97, HBA 4, HBD 3, PSA 73.05, QED 0.64
Compound (SMILES): Cc1ccc(/N=C(\c2ccc(O)cc2)c2ccc(O)cc2O)cc1
InChIKey: GEHRGZJVRVIDCB-QZQOTICOSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta (unknown origin) expressed in human HepG2 cells assessed as inhibition of 17beta-estradiol-induced transcriptional activation after 24 hrs by ERE-luciferase reporter gene assay
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 319.36, ALogP 4.28, HBA 4, HBD 3, PSA 73.05, QED 0.63
Compound (SMILES): Oc1ccc(/C(=N\c2ccc(Cl)cc2)c2ccc(O)cc2O)cc1
InChIKey: JADLZJQKHPGJHN-XUTLUUPISA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta (unknown origin) expressed in human HepG2 cells assessed as inhibition of 17beta-estradiol-induced transcriptional activation after 24 hrs by ERE-luciferase reporter gene assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 339.78, ALogP 4.63, HBA 4, HBD 3, PSA 73.05, QED 0.61
Compound (SMILES): Oc1ccc(/C(=N\c2ccc(Br)cc2)c2ccc(O)cc2O)cc1
InChIKey: IWLVKMBTKXUYBQ-XUTLUUPISA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta (unknown origin) expressed in human HepG2 cells assessed as inhibition of 17beta-estradiol-induced transcriptional activation after 24 hrs by ERE-luciferase reporter gene assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 384.23, ALogP 4.74, HBA 4, HBD 3, PSA 73.05, QED 0.57
Compound (SMILES): CN(C)CCn1c(CC(C)(C)C)nc2cc(S(=O)(=O)C3CN(C(N)=O)C3)ccc21
InChIKey: XMJJERMECHLDOH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor transfected in CHO-K1 cells assessed as cAMP change
Measurement: EC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 421.57, ALogP 1.72, HBA 6, HBD 1, PSA 101.53, QED 0.77
Compound (SMILES): CC(C)(C)NC(=O)c1nn(-c2ccc(F)cc2F)c2c1[C@H]1CC[C@@H]2C1
InChIKey: NTPZXHMTJGOMCJ-WDEREUQCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor assessed as inhibition of forskolin-induced cAMP production preincubated for 15 mins followed by forskolin challenge measured after 30 mins by HTRF assay
Measurement: EC50 = 854 nM (pChEMBL 6.070000171661377)
Descriptors: MW 345.39, ALogP 4.04, HBA 3, HBD 1, PSA 46.92, QED 0.89
Compound (SMILES): Cn1c(C2(C)CC2)c/c(=N\C(=O)c2cc(C(F)(F)F)ccc2OCC(C)(C)O)n1C[C@H]1CCCO1
InChIKey: KGEIODBQUGJOLN-BYSQADMESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor assessed as inhibition of forskolin-induced cAMP production
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 495.54, ALogP 3.97, HBA 6, HBD 1, PSA 77.98, QED 0.63
Compound (SMILES): CC(C)(C)c1cn(C[C@H]2CCCO2)/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OCc2ccccn2)s1
InChIKey: NYHRWJVBTARQAN-UZZGYCMZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Radioligand Binding Assay: HEK293 cells stably expressing human CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogenized in TE buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA) using a polytron for 2X10 second bursts in the presence of protease inhibitors, followed by centrifugation at 45,000 ug for 20 minutes. The final membrane pellet was re-homogenized in storage buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA and 10% sucrose) and frozen at -78 C. until used. Saturation binding reactions were initiated by the addition of membrane preparation (protein concentration of 5 ug/well for human CB2) into wells of a deep well plate containing [3H]CP 55,940 (120 Ci/mmol, a nonselective CB agonist commercially available from Tocris) in assay buffer (50 mM Tris, 2.5 mM EDTA, 5 mM MgCl2, and 0.5 mg/mL fatty acid free BSA, pH 7.4). After 90 min incubation at 30 C., binding reaction was terminated by the addition of 300 uL/well of cold assay buffer.
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 519.59, ALogP 5.76, HBA 6, HBD 0, PSA 65.71, QED 0.42
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2c2ccc(C(F)(F)F)cn2)no1
InChIKey: WWVQOPCDGDSZNA-LBPRGKRZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cells after 90 mins by liquid scintillation counting
Measurement: EC50 = 0.067 nM (pChEMBL 10.170000076293945)
Descriptors: MW 382.39, ALogP 3.99, HBA 5, HBD 1, PSA 71.26, QED 0.87
Compound (SMILES): CN(C)CCNc1cnn(C2CC(C)(C)CC(C)(C)C2)c(=O)c1Br
InChIKey: ODCAZILQOIHJAU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Agonist activity at CB1 receptor in Swiss Webster mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 399.38, ALogP 3.76, HBA 5, HBD 1, PSA 50.16, QED 0.82
Compound (SMILES): Cc1c2n(c(=O)c3cc(OC(=O)C(C)(C)C)cc(OC(=O)C(C)(C)C)c13)CCCC2
InChIKey: PIRXZRZNBGBOKB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]-CP55940 from mouse CB2 receptor by liquid scintillation counting
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 413.51, ALogP 4.55, HBA 6, HBD 0, PSA 74.6, QED 0.53
Compound (SMILES): CC[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: UQONPZNBMIQADI-XWVZOOPGSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 556.51, ALogP 5.47, HBA 5, HBD 1, PSA 100.98, QED 0.46
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: ZTMSSDQFJNEUNG-WMMXXEOUSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 in human HCT116 cells expressing p53 assessed as upregulation of p21 mRNA expression after 7 hrs by qRT-PCR analysis in presence of 10% human serum
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 568.52, ALogP 5.47, HBA 5, HBD 1, PSA 100.98, QED 0.45
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: LHAPOGAFBLSJJQ-GUTACTQSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-N-methyl-citalopram from SERT in human platelets after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 393.51, ALogP 3.92, HBA 4, HBD 0, PSA 26.79, QED 0.72
Compound (SMILES): O=C(CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCN3)c1ccc(F)cc1
InChIKey: WPJSNLWFVMFFSG-FPOVZHCZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-N-methyl-citalopram from SERT in human platelets after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 379.48, ALogP 3.89, HBA 4, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cccc(C(F)(F)F)c3)C2=O)[C@H](CS(C)(=O)=O)C1
InChIKey: KZYUPKXEHNEFIY-NRDMVMEKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in human HT1080 cells assessed as blockade of MIP1beta-binding to receptor
Measurement: IC50 = 1636 nM (pChEMBL 5.789999961853027)
Descriptors: MW 517.61, ALogP 2.96, HBA 5, HBD 1, PSA 86.79, QED 0.6
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O
InChIKey: WSANIYPIWXGLEG-CUPIEXAXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 649.79, ALogP 2.96, HBA 6, HBD 5, PSA 167.85, QED 0.16
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: XQWLHPWPDQSALN-CUPIEXAXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 649.79, ALogP 2.96, HBA 6, HBD 5, PSA 167.85, QED 0.16
Compound (SMILES): Cc1cc(C)c(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(N)=O)c(C)c1
InChIKey: TZXWLEXBWCBJTK-YRCZKMHPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 641.81, ALogP 2.74, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): Cc1cccc(C)c1C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(N)=O
InChIKey: CPQMYSRHKXCHJU-YDPTYEFTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 627.79, ALogP 2.43, HBA 6, HBD 5, PSA 167.85, QED 0.21
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(N)=O
InChIKey: FSDAHJDHUQDCNF-YDPTYEFTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 643.79, ALogP 2.13, HBA 7, HBD 6, PSA 188.08, QED 0.17
Compound (SMILES): Cc1cc(C)c(C[C@H](NC(=O)[C@H](Cc2c(C)cc(C)cc2C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(N)=O)c(C)c1
InChIKey: PWXLLCXDDUKGRD-ZYADHFCISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 683.89, ALogP 3.66, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: GKVLXSNNBUSNOA-XWGVYQGASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.59, ALogP 1.56, HBA 5, HBD 5, PSA 154.54, QED 0.32
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O
InChIKey: OPLCYKYAOILVPS-GSDHBNRESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 502.62, ALogP 2.24, HBA 5, HBD 4, PSA 138.75, QED 0.37
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: FVYRGRRGGSESBL-GSDHBNRESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.62, ALogP 2.24, HBA 5, HBD 4, PSA 138.75, QED 0.37
Compound (SMILES): Cc1cc(C)c(C[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(N)=O)c(C)c1
InChIKey: XNBWKHVQZJPNPX-SDHOMARFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.64, ALogP 2.01, HBA 5, HBD 4, PSA 138.75, QED 0.44
Compound (SMILES): Cc1cccc(C)c1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(N)=O
InChIKey: XAJGBUZQZJQFDK-HJOGWXRNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 745 nM (pChEMBL 6.130000114440918)
Descriptors: MW 480.61, ALogP 1.7, HBA 5, HBD 4, PSA 138.75, QED 0.46
Compound (SMILES): Nc1nc2nc(SCC(=O)c3ccccc3)[nH]c2c(=O)[nH]1
InChIKey: NKOHKWPHYBOMJX-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Bacteria
UniProt: P0AC13
Assay: Binding affinity to Escherichia coli DHPS by surface plasmon resonance analysis
Measurement: Kd = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 301.33, ALogP 1.2, HBA 6, HBD 3, PSA 117.52, QED 0.49
Compound (SMILES): N#Cc1ccc(CSc2nc3nc(N)[nH]c(=O)c3[nH]2)cc1
InChIKey: GWZOSZRSFBULCC-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Bacteria
UniProt: P0AC13
Assay: Binding affinity to Escherichia coli DHPS by surface plasmon resonance analysis
Measurement: Kd = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 298.33, ALogP 1.39, HBA 6, HBD 3, PSA 124.24, QED 0.63
Compound (SMILES): COc1ccc(C(=O)CSc2nc3nc(N)[nH]c(=O)c3[nH]2)cc1
InChIKey: SQNJCPSJSYBCFC-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to Staphylococcus aureus recombinant HPPK by surface plasmon resonance analysis
Measurement: Kd = 76600 nM (pChEMBL 4.119999885559082)
Descriptors: MW 331.36, ALogP 1.21, HBA 7, HBD 3, PSA 126.75, QED 0.47
Compound (SMILES): COc1ccnc(NCCCOc2ccc(C[C@@H](CC(=O)O)NC(=O)c3ccc(OC(C)C)cc3)cc2)c1
InChIKey: PSZYZEZKPQGGPA-QHCPKHFHSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of vitronectin binding to alphavbeta5 integrin receptor (unknown origin) after 1 hr by competitive solid-phase binding ELISA
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 521.61, ALogP 4.57, HBA 7, HBD 3, PSA 119.01, QED 0.25
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(C)(O)Cc1cc2ccncc2[nH]1
InChIKey: PZPQWFDLBYRFRX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human foreskin fibroblasts assessed as inhibition of IL-1-induced IL-6 production by trans-repression assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 356.44, ALogP 4.37, HBA 3, HBD 2, PSA 58.14, QED 0.69
Compound (SMILES): CCC(O)(Cc1cc2ccncc2[nH]1)CC(C)(C)c1cc(F)ccc1OC
InChIKey: PSVUKSBGYCPEPY-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human foreskin fibroblasts assessed as inhibition of IL-1-induced IL-6 production by trans-repression assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 370.47, ALogP 4.76, HBA 3, HBD 2, PSA 58.14, QED 0.63
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccncc2[nH]1)C(C)C
InChIKey: XLVWWNSBFIWDGB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human foreskin fibroblasts assessed as inhibition of IL-1-induced IL-6 production by trans-repression assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 384.5, ALogP 5.01, HBA 3, HBD 2, PSA 58.14, QED 0.6
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccncc2[nH]1)C(C)(C)C
InChIKey: UOQDJARZYKYGGM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human foreskin fibroblasts assessed as inhibition of IL-1-induced IL-6 production by trans-repression assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 398.52, ALogP 5.4, HBA 3, HBD 2, PSA 58.14, QED 0.58
Compound (SMILES): CCC(C)(C)C(O)(Cc1cc2ccncc2[nH]1)CC(C)(C)c1cc(F)ccc1OC
InChIKey: MDONCBVHXUPFSV-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human foreskin fibroblasts assessed as inhibition of IL-1-induced IL-6 production by trans-repression assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 412.55, ALogP 5.79, HBA 3, HBD 2, PSA 58.14, QED 0.49
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccncc2[nH]1)C1CC1
InChIKey: XVRMBKTWYOUVHL-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human foreskin fibroblasts assessed as inhibition of IL-1-induced IL-6 production by trans-repression assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 382.48, ALogP 4.76, HBA 3, HBD 2, PSA 58.14, QED 0.62
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccncc2[nH]1)C1CCC1
InChIKey: IDQLLXNOYLBCPV-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human foreskin fibroblasts assessed as inhibition of IL-1-induced IL-6 production by trans-repression assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 396.51, ALogP 5.15, HBA 3, HBD 2, PSA 58.14, QED 0.58
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccncc2[nH]1)C1CCCC1
InChIKey: QHOJOECNCQYKGI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human foreskin fibroblasts assessed as inhibition of IL-1-induced IL-6 production by trans-repression assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 410.53, ALogP 5.54, HBA 3, HBD 2, PSA 58.14, QED 0.54
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cnccc2[nH]1)C(C)(C)C
InChIKey: DCDROSDZJJENGM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human foreskin fibroblasts assessed as inhibition of IL-1-induced IL-6 production by trans-repression assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 398.52, ALogP 5.4, HBA 3, HBD 2, PSA 58.14, QED 0.58
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cnccc2[nH]1)C1CC1
InChIKey: WFWYPLJPWQFIDB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human foreskin fibroblasts assessed as inhibition of IL-1-induced IL-6 production by trans-repression assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 382.48, ALogP 4.76, HBA 3, HBD 2, PSA 58.14, QED 0.62
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cnccc2[nH]1)C(C)(C)C
InChIKey: CFDUSNZVLMAHPE-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human foreskin fibroblasts assessed as inhibition of IL-1-induced IL-6 production by trans-repression assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 382.52, ALogP 5.7, HBA 2, HBD 2, PSA 48.91, QED 0.59