lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1c2c(cccc2C(F)(F)F)[C@@H]2CNCCN12
InChIKey: MYJCTHLPBPJBRB-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B expressed in HEK293E cells
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 256.23, ALogP 1.81, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): COc1cc2c(cc1Cl)[C@@H]1CNCCN1C2=O
InChIKey: NBIPHDGFUDLWID-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B expressed in HEK293E cells
Measurement: Ki = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 252.7, ALogP 1.45, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): CCc1cc2c(cc1OC)C(=O)N1CCNC[C@@H]21
InChIKey: SWFBKPFOAKNIHM-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B expressed in HEK293E cells
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 246.31, ALogP 1.36, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): COc1cc(Cl)c2c(c1)[C@@H]1CNCCN1C2=O
InChIKey: CEPPEHPITSSEAI-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B expressed in HEK293E cells
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 252.7, ALogP 1.45, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): CONc1nc(C#Cc2ccc(OC)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: MZYNTNQYNANXII-AEVYOOLXSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 1780 nM (pChEMBL 5.75)
Descriptors: MW 427.42, ALogP -0.18, HBA 11, HBD 4, PSA 144.01, QED 0.32
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NOC)nc(C#Cc4ccc(F)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: AHXLSRFNPIOZKZ-GRXQJBFDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 6290 nM (pChEMBL 5.199999809265137)
Descriptors: MW 456.43, ALogP 0.09, HBA 10, HBD 4, PSA 143.65, QED 0.31
Compound (SMILES): CCc1cc(Cl)c2c(c1)[C@@H]1CNCCN1C2=O
InChIKey: YMMIJLPGZMHLGI-NSHDSACASA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B expressed in HEK293E cells
Measurement: Ki = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 250.73, ALogP 2, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): O=C1c2c(cc(Cl)cc2C(F)(F)F)[C@@H]2CNCCN12
InChIKey: RCIIYIDXACVAQP-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A expressed in HEK293E cells
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 290.67, ALogP 2.46, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): CC(=O)c1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21
InChIKey: RCIFYZQDNVXMCZ-NSHDSACASA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A expressed in HEK293E cells
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 298.26, ALogP 2.01, HBA 3, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NOC)nc(I)nc32)[C@H](O)[C@@H]1O
InChIKey: CFLPMOKMCILRSV-QMWPFBOUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 450.19, ALogP -1.23, HBA 10, HBD 4, PSA 143.65, QED 0.26
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NOC)nc(C#Cc4ccccn4)nc32)[C@H](O)[C@@H]1O
InChIKey: MYYKMRQUGDDSHS-QCUYGVNKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 425.41, ALogP -1.04, HBA 11, HBD 4, PSA 156.54, QED 0.3
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NOC)nc(C#Cc4ccc(C(C)=O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: PBMGVMMGAHJOMZ-QPXQOZNCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 4210 nM (pChEMBL 5.380000114440918)
Descriptors: MW 480.48, ALogP 0.16, HBA 11, HBD 4, PSA 160.72, QED 0.22
Compound (SMILES): O=C1c2c(cc(CO)cc2C(F)(F)F)[C@@H]2CNCCN12
InChIKey: CPVKQOCEHYKJTR-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A expressed in HEK293E cells
Measurement: Ki = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 286.25, ALogP 1.3, HBA 3, HBD 2, PSA 52.57, QED 0.82
Compound (SMILES): COc1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21
InChIKey: JCBSTVSERURFTA-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A expressed in HEK293E cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 286.25, ALogP 1.81, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): CCOc1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21
InChIKey: TZKSZKXRXZYQGH-NSHDSACASA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Activity at human 5HT2B expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.28, ALogP 2.2, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): N#Cc1cc2nc(O)c(O)nc2cc1[N+](=O)[O-]
InChIKey: RPXVIAFEQBNEAX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 232.16, ALogP 0.82, HBA 7, HBD 2, PSA 133.17, QED 0.55
Compound (SMILES): NS(=O)(=O)c1cccc2c1c([N+](=O)[O-])cc1nc(O)c(O)nc12
InChIKey: UQNAFPHGVPVTAL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards glycine binding site on NMDA receptor was determined in rat whole brain membrane using strychnine-insensitive [3H]Gly as radioligand
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 336.29, ALogP 0.75, HBA 8, HBD 3, PSA 169.54, QED 0.35
Compound (SMILES): Cc1cn(C[C@H](N)C(=O)O)c(=O)n(Cc2ccsc2C(=O)O)c1=O
InChIKey: ZTAZUCRXCRXNSU-VIFPVBQESA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Antagonist activity at human recombinant GLUA2-AMPA receptor expressed in HEK293 cells assessed as inhibition of glutamate-stimulated calcium influx by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.36, ALogP -0.46, HBA 8, HBD 3, PSA 144.62, QED 0.64
Compound (SMILES): Cc1cn(C[C@H](N)C(=O)O)c(=O)n(Cc2cc(-c3ccccc3)sc2C(=O)O)c1=O
InChIKey: LCZDCKMQSBGXAH-AWEZNQCLSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Antagonist activity at human recombinant GLUA2-AMPA receptor expressed in HEK293 cells assessed as inhibition of glutamate-stimulated calcium influx by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.45, ALogP 1.21, HBA 8, HBD 3, PSA 144.62, QED 0.51
Compound (SMILES): CC1(c2ccc(F)cc2F)OC(C(=O)O)=CC1=O
InChIKey: AZQHSNYXCFYODD-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Activity at GPR109b in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 254.19, ALogP 1.75, HBA 3, HBD 1, PSA 63.6, QED 0.87
Compound (SMILES): CC1(c2ccc(F)c(F)c2)OC(C(=O)O)=CC1=O
InChIKey: NFCWTNPYAANPJO-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Activity at GPR109b in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 254.19, ALogP 1.75, HBA 3, HBD 1, PSA 63.6, QED 0.87
Compound (SMILES): CC1(c2c(F)cccc2F)OC(C(=O)O)=CC1=O
InChIKey: NINDTCSJSZFQTN-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Activity at GPR109b in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 254.19, ALogP 1.75, HBA 3, HBD 1, PSA 63.6, QED 0.87
Compound (SMILES): CC1(c2cc(F)cc(F)c2)OC(C(=O)O)=CC1=O
InChIKey: ALXBEPHGSHCMBN-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Activity at GPR109b in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 254.19, ALogP 1.75, HBA 3, HBD 1, PSA 63.6, QED 0.87
Compound (SMILES): CC1(c2ccc(F)cc2)OC(C(=O)O)=CC1=O
InChIKey: XZXUIFUBIDTNOU-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Activity at GPR109b in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 236.2, ALogP 1.61, HBA 3, HBD 1, PSA 63.6, QED 0.85
Compound (SMILES): CC1(c2cccc(Cl)c2)OC(C(=O)O)=CC1=O
InChIKey: DCWNQFBOTWDFNR-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Activity at GPR109b in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 252.65, ALogP 2.12, HBA 3, HBD 1, PSA 63.6, QED 0.88
Compound (SMILES): CC1(c2cccc(Br)c2)OC(C(=O)O)=CC1=O
InChIKey: VMKNMLFSCDCNTE-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Activity at GPR109a in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 297.1, ALogP 2.23, HBA 3, HBD 1, PSA 63.6, QED 0.91
Compound (SMILES): CC1(c2cccc(I)c2)OC(C(=O)O)=CC1=O
InChIKey: QJKQNKXFEZQYQP-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Activity at GPR109b in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 344.1, ALogP 2.07, HBA 3, HBD 1, PSA 63.6, QED 0.83
Compound (SMILES): COc1cc(O)c2c(c1)O[C@]1(C)[C@@H](O)[C@@H](C)C[C@H](O)[C@@H]1C2=O
InChIKey: PIJNYABFKNAKHE-YZKPXJPOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase
Measurement: IC50 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 308.33, ALogP 1.11, HBA 6, HBD 3, PSA 96.22, QED 0.72
Compound (SMILES): CC1(c2cc(Br)cs2)OC(C(=O)O)=CC1=O
InChIKey: YHFHOBUUFHAIJY-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Activity at GPR109b in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 303.13, ALogP 2.29, HBA 4, HBD 1, PSA 63.6, QED 0.91
Compound (SMILES): Cc1csc(C2(C)OC(C(=O)O)=CC2=O)c1
InChIKey: IGVRQQOEOAUGSS-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Activity at GPR109b in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 238.26, ALogP 1.84, HBA 4, HBD 1, PSA 63.6, QED 0.85
Compound (SMILES): Cc1sc(C2(C)OC(C(=O)O)=CC2=O)cc1Br
InChIKey: YFPAONQFZGAYEZ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Activity at GPR109b in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 317.16, ALogP 2.6, HBA 4, HBD 1, PSA 63.6, QED 0.91
Compound (SMILES): CC1(c2ccsc2)OC(C(=O)O)=CC1=O
InChIKey: GRUPRIDVEUNNIP-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Activity at GPR109b in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 224.24, ALogP 1.53, HBA 4, HBD 1, PSA 63.6, QED 0.83
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(NCc3ccncc3)c(Cl)cc1NC(=O)N2
InChIKey: ZUEAHWHCYOLVEP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 479.93, ALogP 4.59, HBA 8, HBD 3, PSA 134.08, QED 0.5
Compound (SMILES): CCc1cccc(C2(C)OC(C(=O)O)=CC2=O)c1
InChIKey: HUOYXUKHQBGESB-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Activity at GPR109b in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 246.26, ALogP 2.03, HBA 3, HBD 1, PSA 63.6, QED 0.89
Compound (SMILES): CC1(c2cccc(C(F)(F)F)c2)OC(C(=O)O)=CC1=O
InChIKey: GIOPESNBNCSBLX-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Activity at GPR109b in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 286.2, ALogP 2.49, HBA 3, HBD 1, PSA 63.6, QED 0.91
Compound (SMILES): O=C1Nc2cncc(n2)OCCCCCOc2ccc(Cl)cc2N1
InChIKey: JRSWWYITYIOHOP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 348.79, ALogP 3.72, HBA 5, HBD 2, PSA 85.37, QED 0.76
Compound (SMILES): CC(C)=CCc1c(O)cc(/C=C/c2cc(O)c3c(c2)C[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)O3)cc1O
InChIKey: CGJIPMVTBQUUQL-GEDZTWKOSA-N
Target: Oxysterol-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22059
Assay: Binding affinity to OSBP (unknown origin) ORD domain assessed as dissociation constant by FRET assay
Measurement: Kd = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 464.6, ALogP 5.97, HBA 5, HBD 4, PSA 90.15, QED 0.33
Compound (SMILES): CC1(c2csc(Cl)c2)OC(C(=O)O)=CC1=O
InChIKey: JPZPZVVRVYTIHX-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Activity at GPR109a in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 258.68, ALogP 2.18, HBA 4, HBD 1, PSA 63.6, QED 0.88
Compound (SMILES): CC1(c2csc(Br)c2)OC(C(=O)O)=CC1=O
InChIKey: WJDLYZAOTHNUJX-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Activity at GPR109a in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 303.13, ALogP 2.29, HBA 4, HBD 1, PSA 63.6, QED 0.91
Compound (SMILES): Cc1cc(C2(C)OC(C(=O)O)=CC2=O)cs1
InChIKey: NNWGOUJBCKZULC-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Activity at GPR109a in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 238.26, ALogP 1.84, HBA 4, HBD 1, PSA 63.6, QED 0.85
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1ccc(Cl)cc1NC(=O)N2
InChIKey: OIJUFQYEGFLDAZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 373.8, ALogP 3.59, HBA 6, HBD 2, PSA 109.16, QED 0.73
Compound (SMILES): CC1(c2ccc(Cl)s2)OC(C(=O)O)=CC1=O
InChIKey: OIUBTTBLZOOEFX-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Activity at GPR109b in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 258.68, ALogP 2.18, HBA 4, HBD 1, PSA 63.6, QED 0.88
Compound (SMILES): Cc1ccc(C2(C)OC(C(=O)O)=CC2=O)s1
InChIKey: PXRNPXRNTIDHKJ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Activity at GPR109b in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 238.26, ALogP 1.84, HBA 4, HBD 1, PSA 63.6, QED 0.85
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCCCO)c(Cl)cc1NC(=O)N2
InChIKey: YQKSNDNARJQAHP-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 447.88, ALogP 3.35, HBA 8, HBD 3, PSA 138.62, QED 0.61
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIKey: QTQUAHGXBLFSCH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 466.91, ALogP 2.96, HBA 8, HBD 3, PSA 155.33, QED 0.61
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1)O2
InChIKey: XYIQIBWIEGCVQY-RWHUQTJRSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE assessed as butyrylthiocholine iodide hydrolysis after 10 mins preincubation by spectrophotometry
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 408.49, ALogP 5.75, HBA 5, HBD 3, PSA 86.99, QED 0.53
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)c(O)c1)O2
InChIKey: XCYSQFHYFNWYFP-CEMXSPGASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Mixed type inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate by Lineweaver-Burk double-reciprocal-plot and dixon plot analysis
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 424.49, ALogP 5.45, HBA 6, HBD 4, PSA 107.22, QED 0.36
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCC(O)CO)c(Cl)cc1NC(=O)N2
InChIKey: ZHRYDDVDLCQYQA-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 463.88, ALogP 2.32, HBA 9, HBD 4, PSA 158.85, QED 0.53
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCCO)c(Cl)cc1NC(=O)N2
InChIKey: BQPLWJRDSDNGNE-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 433.85, ALogP 2.96, HBA 8, HBD 3, PSA 138.62, QED 0.67
Compound (SMILES): CCC1(c2ccccc2)OC(C(=O)O)=CC1=O
InChIKey: SUHZZFNDVLWPTL-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Activity at GPR109b in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 232.24, ALogP 1.86, HBA 3, HBD 1, PSA 63.6, QED 0.86
Compound (SMILES): CC1(C2=CCCC2)OC(C(=O)O)=CC1=O
InChIKey: LDRXFNRHMPVZBO-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Activity at GPR109b in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 208.21, ALogP 1.42, HBA 3, HBD 1, PSA 63.6, QED 0.7
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(CCCO)c(Cl)cc1NC(=O)N2
InChIKey: GHPFSYCYZJKVDZ-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 431.88, ALogP 3.51, HBA 7, HBD 3, PSA 129.39, QED 0.68
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2cccn(Cc3ccc([C@@H](C)CC(=O)O)cc3)c2=O)cc1C
InChIKey: YDWZFLXHAFVVPG-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha-4-beta-1 receptor expressed in Jurkat J6 cells by SPA
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 509.61, ALogP 6.4, HBA 4, HBD 3, PSA 100.43, QED 0.26
Compound (SMILES): CS(=O)(=O)Nc1ccc2nc(CN3CCC(Cc4ccccc4)CC3)[nH]c2c1
InChIKey: WAUCNDQNILDAKL-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at human NR1a/NR2B receptor expressed in mouse fibroblast LMTK cells assessed as inhibition of Glu/Gly induced Ca2+ influx
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 398.53, ALogP 3.39, HBA 4, HBD 2, PSA 78.09, QED 0.67
Compound (SMILES): CS(=O)(=O)Nc1ccc2nc(CN3CCC(Cc4ccccc4)CC3)[nH]c2c1
InChIKey: WAUCNDQNILDAKL-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Compound was evaluated for in vitro inhibition of [3H][(E)-N-(2-methoxybenzyl)cinnamamidine binding to human NR1a/NR2B receptors expressed in LtK-cells
Measurement: Ki = 0.99 nM (pChEMBL 9)
Descriptors: MW 398.53, ALogP 3.39, HBA 4, HBD 2, PSA 78.09, QED 0.67
Compound (SMILES): COCCC1(Oc2ccc(Oc3ccc(-c4nc(-c5ccc(C#N)cc5)co4)cc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: YDTQINPZBUBYRX-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 538.52, ALogP 4.19, HBA 9, HBD 2, PSA 152.78, QED 0.3
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(OC)cc3)C[C@@]21C
InChIKey: OAYLSAHITBROEB-WKWWZUSTSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity after 48 hrs
Measurement: IC50 = 0.095 nM (pChEMBL 10.020000457763672)
Descriptors: MW 416.56, ALogP 5.35, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(C(=O)N(C)C)CC1
InChIKey: HQSYLZYPOZVUQI-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent taurine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31641
Assay: Inhibition of human TauT
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 464.42, ALogP 2.63, HBA 4, HBD 1, PSA 86.79, QED 0.67
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(C(=O)NCC)CC1
InChIKey: NCIJCJUMFNNPII-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent taurine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31641
Assay: Inhibition of human TauT
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 464.42, ALogP 2.68, HBA 4, HBD 2, PSA 95.58, QED 0.62
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(C(=O)N2CCC(N(C)C)C2)CC1
InChIKey: FHLOKXXBGIMGEG-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent taurine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31641
Assay: Inhibition of human TauT
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 533.52, ALogP 2.71, HBA 5, HBD 1, PSA 90.03, QED 0.56
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(C(=O)C2CC2)CC1
InChIKey: MDBHGWAHCGEEGE-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent taurine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31641
Assay: Inhibition of human TauT
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.41, ALogP 3.52, HBA 4, HBD 1, PSA 83.55, QED 0.64
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2)(C(=O)N2CCOCC2)CC1
InChIKey: NQRXPRNMOSAAAR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent taurine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31641
Assay: Inhibition of human TauT
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 437.56, ALogP 1.1, HBA 5, HBD 1, PSA 96.02, QED 0.69
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(C(=O)N2CCN(C)CC2)CC1
InChIKey: IHTVPUDBDMBUOW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent taurine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31641
Assay: Inhibition of human TauT
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 519.5, ALogP 2.32, HBA 5, HBD 1, PSA 90.03, QED 0.6
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2OC(F)(F)F)(C(=O)N2CCOCC2)CC1
InChIKey: GPFNZNJLDRMIKQ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent taurine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31641
Assay: Inhibition of human TauT
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 521.56, ALogP 2, HBA 6, HBD 1, PSA 105.25, QED 0.56
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(F)cc2Cl)(C(=O)N2CCOCC2)CC1
InChIKey: NTWJEOHBQZOSKK-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28571
Assay: Inhibition of mouse GlyT1
Measurement: IC50 = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 490, ALogP 1.89, HBA 5, HBD 1, PSA 96.02, QED 0.63
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(C(=O)NCC2(C)COC2)CC1
InChIKey: OYCDBPDBBWJMOB-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent taurine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31641
Assay: Inhibition of human TauT
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 520.48, ALogP 2.7, HBA 5, HBD 2, PSA 104.81, QED 0.52
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(C(=O)N2CC(N)C2)CC1
InChIKey: JUGUPJDSDFGYPE-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent taurine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31641
Assay: Inhibition of human TauT
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 491.44, ALogP 1.71, HBA 5, HBD 2, PSA 112.81, QED 0.6
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(C(F)(F)F)cc2F)(C(=O)N2CCOCC2)CC1
InChIKey: ITNUUPJRBUDGBH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent taurine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31641
Assay: Inhibition of human TauT
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 523.55, ALogP 2.26, HBA 5, HBD 1, PSA 96.02, QED 0.55
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(F)cc2C(F)(F)F)(C(=O)N2CCOCC2)CC1
InChIKey: HJGGQPDQPZCYCD-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent taurine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31641
Assay: Inhibition of human TauT
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 523.55, ALogP 2.26, HBA 5, HBD 1, PSA 96.02, QED 0.55
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(C(=O)N2CCOCC2)CC1
InChIKey: FQNRAIQUCSDYQF-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28571
Assay: Inhibition of mouse GlyT1
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 506.45, ALogP 2.4, HBA 5, HBD 1, PSA 96.02, QED 0.61
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)CC)(C(=O)N2CCOCC2)CC1
InChIKey: NSEVOTMLGZQAFF-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent taurine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31641
Assay: Inhibition of human TauT
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 389.52, ALogP 0.19, HBA 5, HBD 1, PSA 96.02, QED 0.67
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)C2CC2)(C(=O)N2CCOCC2)CC1
InChIKey: ZOZXAAGULHVAOV-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent taurine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31641
Assay: Inhibition of human TauT
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 401.53, ALogP 0.19, HBA 5, HBD 1, PSA 96.02, QED 0.66
Compound (SMILES): CC(=O)N1CCN(Cc2ccc3[nH]c(-c4n[nH]c5cc(C#N)ccc45)cc3c2)CC1
InChIKey: PHMSPIZKLQNZQG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of Cdk7
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 398.47, ALogP 3.25, HBA 4, HBD 2, PSA 91.81, QED 0.55
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(Cl)nc(Nc4cccc(S(=O)(=O)[O-])c4)n3)c(S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+].[Na+]
InChIKey: VZPXDCIISFTYOM-UHFFFAOYSA-K
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 774.17, ALogP 3.85, HBA 15, HBD 7, PSA 298.03, QED 0.08
Compound (SMILES): N#Cc1cnc2ccc(NCc3c[nH]cn3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: HFOOHVUKODGHBP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of P-EGFR expressed in A431 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 392.82, ALogP 4.98, HBA 5, HBD 3, PSA 89.42, QED 0.45
Compound (SMILES): COc1cc(-c2cc(-c3ccc(O)cc3)nc(N)c2C#N)ccc1O
InChIKey: WQBPXJSWOBGZJK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 333.35, ALogP 3.29, HBA 6, HBD 3, PSA 112.39, QED 0.68
Compound (SMILES): Fc1ccc(CNc2nc(-c3ccccc3)cc(C(F)(F)F)n2)cc1
InChIKey: SVNVSTDRFRAKND-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor
Measurement: Ki = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 347.31, ALogP 4.91, HBA 3, HBD 1, PSA 37.81, QED 0.68
Compound (SMILES): COc1cccc(-c2cc(C(F)(F)F)nc(NCc3ccc(F)cc3)n2)c1
InChIKey: MZTFCUSRGDDALU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 377.34, ALogP 4.92, HBA 4, HBD 1, PSA 47.04, QED 0.64
Compound (SMILES): Fc1ccc(CNc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)cc1
InChIKey: ZXRJQUVTVUVZRP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 381.76, ALogP 5.57, HBA 3, HBD 1, PSA 37.81, QED 0.6
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2c(F)ccc(Cl)c2F)(C(=O)N2CCOCC2)CC1
InChIKey: YUFQMZCSIOBQBB-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28571
Assay: Inhibition of mouse GlyT1
Measurement: IC50 = 42.8 nM (pChEMBL 7.369999885559082)
Descriptors: MW 507.99, ALogP 2.03, HBA 5, HBD 1, PSA 96.02, QED 0.57
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2c(F)cccc2Cl)(C(=O)N2CCOCC2)CC1
InChIKey: YCYMPOZYBIQGNA-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28571
Assay: Inhibition of mouse GlyT1
Measurement: IC50 = 57.3 nM (pChEMBL 7.239999771118164)
Descriptors: MW 490, ALogP 1.89, HBA 5, HBD 1, PSA 96.02, QED 0.63
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2cc(F)c(Cl)cc2Cl)(C(=O)N2CCOCC2)CC1
InChIKey: XNFMTXLXXPJFKM-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28571
Assay: Inhibition of mouse GlyT1
Measurement: IC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 524.44, ALogP 2.54, HBA 5, HBD 1, PSA 96.02, QED 0.55
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2c(F)cccc2F)(C(=O)N2CCOCC2)CC1
InChIKey: WKLZKJYSZDDISC-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent taurine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31641
Assay: Inhibition of human TauT
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.54, ALogP 1.38, HBA 5, HBD 1, PSA 96.02, QED 0.65
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2Cl)(C(=O)N2CCOCC2)CC1
InChIKey: PWGWTYGIDUNELV-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28571
Assay: Inhibition of mouse GlyT1
Measurement: IC50 = 95.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 472.01, ALogP 1.75, HBA 5, HBD 1, PSA 96.02, QED 0.65
Compound (SMILES): Nc1c(Cl)cc(C(=O)N(C2CCCC2)C2CC2)cc1Cl
InChIKey: RMFVUUNCYRECJD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by fluorescence polarization immuno-assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 313.23, ALogP 4.12, HBA 2, HBD 1, PSA 46.33, QED 0.85
Compound (SMILES): CC1(C)CC2CC(C)(CN2C(=O)c2cc(Cl)c(N)c(Cl)c2)C1
InChIKey: XLNHYIWMMCYKBW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by fluorescence polarization immuno-assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 341.28, ALogP 4.62, HBA 2, HBD 1, PSA 46.33, QED 0.76
Compound (SMILES): CN(C(=O)c1cc(Cl)c(N)c(Cl)c1)C12CC3CC(CC(C3)C1)C2
InChIKey: YKQHBKKDQMAMNG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by fluorescence polarization immuno-assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 353.29, ALogP 4.62, HBA 2, HBD 1, PSA 46.33, QED 0.79
Compound (SMILES): Nc1c(Cl)cc(C(=O)N2C3CC4CC(C3)CC2C4)cc1Cl
InChIKey: WOEHKTBKVZANJD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by fluorescence polarization immuno-assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 325.24, ALogP 3.98, HBA 2, HBD 1, PSA 46.33, QED 0.79
Compound (SMILES): Cc1ccc2ccc3ccc(C)nc3c2n1
InChIKey: IYRGXJIJGHOCFS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 208.26, ALogP 3.4, HBA 2, HBD 0, PSA 25.78, QED 0.53
Compound (SMILES): Nc1c(Cl)cc(C(=O)N2CC3CC2CN(Cc2ccccc2)C3)cc1Cl
InChIKey: KTVCMHBTZGVJNN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by fluorescence polarization immuno-assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 390.31, ALogP 3.92, HBA 3, HBD 1, PSA 49.57, QED 0.81
Compound (SMILES): Nc1c(Cl)cc(C(=O)N2CCCN(Cc3ccccc3)CCC2)cc1Cl
InChIKey: KBTSJKVYWPZTCV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by fluorescence polarization immuno-assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 392.33, ALogP 4.31, HBA 3, HBD 1, PSA 49.57, QED 0.79
Compound (SMILES): Nc1c(Cl)cc(C(=O)N(C2CCCCC2)C2CC2)cc1Cl
InChIKey: QEQGDIDGXMCVHA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by fluorescence polarization immuno-assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 327.26, ALogP 4.51, HBA 2, HBD 1, PSA 46.33, QED 0.83
Compound (SMILES): CCOC(=O)[C@H]1CC[C@@H](N(C(=O)c2cc(Cl)c(N)c(Cl)c2)C2CC2)CC1
InChIKey: WKSREMNMLHZFGS-BJHJDKERSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by fluorescence polarization immuno-assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 399.32, ALogP 4.3, HBA 4, HBD 1, PSA 72.63, QED 0.59
Compound (SMILES): Nc1c(Cl)cc(C(=O)N(C2CC2)[C@H]2CC[C@@H](C(=O)NCc3ccccc3)CC2)cc1Cl
InChIKey: JFHKVGDMKYWULR-MAEOIBBWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by fluorescence polarization immuno-assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 460.41, ALogP 5.06, HBA 3, HBD 2, PSA 75.43, QED 0.59
Compound (SMILES): Nc1c(Cl)cc(C(=O)N(C2CC2)[C@H]2CC[C@@H](C(=O)NCC3CCCCC3)CC2)cc1Cl
InChIKey: OLMCJWZDIBDVMD-MAEOIBBWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by fluorescence polarization immuno-assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 466.45, ALogP 5.44, HBA 3, HBD 2, PSA 75.43, QED 0.55
Compound (SMILES): COC(=O)CN(C)C(=O)[C@H]1CC[C@@H](N(C(=O)c2cc(Cl)c(N)c(Cl)c2)C2CC2)CC1
InChIKey: DAEAJVPMQNJONR-XBXGTLAGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by fluorescence polarization immuno-assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 456.37, ALogP 3.37, HBA 5, HBD 1, PSA 92.94, QED 0.52
Compound (SMILES): Nc1c(Cl)cc(C(=O)N(C2CC2)[C@H]2CC[C@@H](C(=O)NCC(=O)O)CC2)cc1Cl
InChIKey: PIVHVYCTSLIOPL-KLPPZKSPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by fluorescence polarization immuno-assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 428.32, ALogP 2.94, HBA 4, HBD 3, PSA 112.73, QED 0.6
Compound (SMILES): Nc1c(Cl)cc(C(=O)N(C2CC2)[C@H]2CC[C@@H](C(=O)N3CCCC3)CC2)cc1Cl
InChIKey: AEMKILACVICPQY-OTVXOJSOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by fluorescence polarization immuno-assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 424.37, ALogP 4.36, HBA 3, HBD 1, PSA 66.64, QED 0.73
Compound (SMILES): CCC(C(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: WXXRNZHKHFPXPP-HSUQSKAJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 assessed as cortisol disappearance by SPA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 493.57, ALogP 2.8, HBA 5, HBD 2, PSA 91.56, QED 0.64
Compound (SMILES): CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)[nH]c4ccccc43)cc1C2
InChIKey: CGVMXRNLZJBUJV-OAQYLSRUSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK93 cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 405.41, ALogP 0.99, HBA 5, HBD 3, PSA 116.3, QED 0.56
Compound (SMILES): NC(=O)[C@]12CC3CC(C1)[C@@H](NC(=O)C(C1CC1)N1CCN(c4ccc(C(F)(F)F)cn4)CC1)C(C3)C2
InChIKey: XGRHLBPSNKYHEK-NNJMJYJPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 assessed as cortisol disappearance by SPA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 505.59, ALogP 2.8, HBA 5, HBD 2, PSA 91.56, QED 0.62
Compound (SMILES): C[C@@H]1CN(c2ccccn2)C[C@H](C)N1C(=O)c1cc(Cl)c(N)c(Cl)c1
InChIKey: REVBKPSDCXGBNR-TXEJJXNPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by fluorescence polarization immuno-assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.29, ALogP 3.71, HBA 4, HBD 1, PSA 62.46, QED 0.81
Compound (SMILES): CCOC(=O)CN1C[C@@H](C)N(C(=O)c2cc(Cl)c(N)c(Cl)c2)[C@@H](C)C1
InChIKey: KVZJRHSMJYVALC-PHIMTYICSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by fluorescence polarization immuno-assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 388.3, ALogP 2.67, HBA 5, HBD 1, PSA 75.87, QED 0.63
Compound (SMILES): NC(=O)[C@]12CC3CC(C1)[C@@H](NC(=O)C1(N4CCN(c5ccc(C(F)(F)F)cn5)CC4)CCC1)C(C3)C2
InChIKey: YBLQVVARSOXHTM-DRQKDHDASA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 assessed as cortisol disappearance by SPA
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 505.59, ALogP 2.94, HBA 5, HBD 2, PSA 91.56, QED 0.64
Compound (SMILES): CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)n(-c4ccccn4)c4ccccc43)cc1C2
InChIKey: BZGALMKCNIYKHV-AREMUKBSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.5, ALogP 1.84, HBA 7, HBD 2, PSA 118.33, QED 0.43
Compound (SMILES): COc1ccccc1N1C[C@@H](C)N(C(=O)c2cc(Cl)c(N)c(Cl)c2)[C@@H](C)C1
InChIKey: MCGVBZPHMZCELG-BETUJISGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by fluorescence polarization immuno-assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 408.33, ALogP 4.32, HBA 4, HBD 1, PSA 58.8, QED 0.77
Compound (SMILES): CCOC(=O)c1cccnc1N1C[C@@H](C)N(C(=O)c2cc(Cl)c(N)c(Cl)c2)[C@@H](C)C1
InChIKey: OQNSPRXHGRSXHD-BETUJISGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by fluorescence polarization immuno-assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 451.35, ALogP 3.89, HBA 6, HBD 1, PSA 88.76, QED 0.56
Compound (SMILES): CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)n(C4CCOC4)c4ccccc43)cc1C2
InChIKey: PDUHSGWCDRILIB-IXXGTQFESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonistic activity at human CGRP receptor expressed in HEK293 cells coexpressing RAMP1 assessed as inhibition of CGRP-induced cAMP production in presence of 50% human serum
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 475.51, ALogP 1.42, HBA 7, HBD 2, PSA 114.67, QED 0.55
Compound (SMILES): C[C@@H]1CN(c2ncccc2N)C[C@H](C)N1C(=O)c1cc(Cl)c(N)c(Cl)c1
InChIKey: IQEKKNIHTWIEQT-PHIMTYICSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by fluorescence polarization immuno-assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 394.31, ALogP 3.29, HBA 5, HBD 2, PSA 88.48, QED 0.76
Compound (SMILES): C[C@@H]1C[C@H](n2c(=O)oc3ccccc32)CCN1C(=O)c1cc(Cl)c(N)c(Cl)c1
InChIKey: HXIKSCJQFMRVPJ-DGCLKSJQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by fluorescence polarization immuno-assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 420.3, ALogP 4.35, HBA 5, HBD 1, PSA 81.47, QED 0.63
Compound (SMILES): COc1cc2ncn(-c3cc(OCc4ccccc4S(C)(=O)=O)c(C#N)s3)c2cc1OC
InChIKey: LDTAHRLHGHFHKP-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of IKK-epsilon (unknown origin) using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as substrate by microfluidic mobility shift assay
Measurement: IC50 = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 469.54, ALogP 3.96, HBA 9, HBD 0, PSA 103.44, QED 0.4
Compound (SMILES): NC(=O)[C@]12CC3CC(C1)[C@@H](NC(=O)C1(N4CCN(c5ccc(C(F)(F)F)cn5)CC4)CCCC1)C(C3)C2
InChIKey: DGTYTWGBTCSTOI-TZKYZTEESA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 assessed as cortisol disappearance by SPA
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 519.61, ALogP 3.33, HBA 5, HBD 2, PSA 91.56, QED 0.62
Compound (SMILES): C[C@@H]1CC(n2c(=O)oc3ccccc32)C[C@@H](C)N1C(=O)c1cc(Cl)c(N)c(Cl)c1
InChIKey: QZRRAORQYWPWHA-VXGBXAGGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by fluorescence polarization immuno-assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 434.32, ALogP 4.74, HBA 5, HBD 1, PSA 81.47, QED 0.59
Compound (SMILES): C[C@@H]1CC(N2CCNC2=O)C[C@@H](C)N1C(=O)c1cc(Cl)c(N)c(Cl)c1
InChIKey: NRUOIYWARKEXLI-NXEZZACHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11beta-HSD1
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 385.3, ALogP 2.98, HBA 3, HBD 2, PSA 78.67, QED 0.77
Compound (SMILES): Nc1c(Cl)cc(C(=O)N2CCCCC2)cc1Cl
InChIKey: UWAXTHRVVZSQGM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50233
Assay: Inhibition of rat 11beta-HSD2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.16, ALogP 3.2, HBA 2, HBD 1, PSA 46.33, QED 0.8
Compound (SMILES): CCC(C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)O)(C3)C2)N1CCCC(F)(F)C1
InChIKey: BZGXRUGRHXHQKS-IWGYBJIZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 assessed as cortisol disappearance by SPA
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 384.47, ALogP 2.89, HBA 3, HBD 2, PSA 69.64, QED 0.76