lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: FBMJIUYNKXGQJS-WTQQSTSBSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]exendin(9-39) from human GLP1R expressed in HEK293 cells
Measurement: IC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 3451.89
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: OUNVBXCQZNPRJS-JVALEFNKSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]exendin(9-39) from human GLP1R expressed in HEK293 cells
Measurement: IC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 3352.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: RNAOOYPBNFQBFO-OBQIICFVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Activation of human GLP1R expressed in HEK293 cells assessed as effect on cAMP responsive element promoter driven luciferase expression
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 3411.79
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: HIJZLAIUAWNUSV-NODJQGKRSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]exendin(9-39) from human GLP1R expressed in HEK293 cells
Measurement: IC50 = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 3336.76
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: DYYIVFGWEORZKN-VOKUODBCSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Activation of human GLP1R expressed in HEK293 cells assessed as effect on cAMP responsive element promoter driven luciferase expression
Measurement: EC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 3395.83
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: YXZAHBKFVFYJIH-ZCYUXVDHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]exendin(9-39) from human GLP1R expressed in HEK293 cells
Measurement: IC50 = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 3279.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: ADJJGOQHOCYWMY-JIZPBCELSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]exendin(9-39) from human GLP1R expressed in HEK293 cells
Measurement: IC50 = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 3338.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)CC[C@@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: CYJLAZUBSDMCSO-JVALEFNKSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]exendin(9-39) from human GLP1R expressed in HEK293 cells
Measurement: IC50 = 1.445 nM (pChEMBL 8.84000015258789)
Descriptors: MW 3337.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: OMULWEWTICHASN-UCELLWCOSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Activation of human GLP1R expressed in HEK293 cells assessed as effect on cAMP responsive element promoter driven luciferase expression
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 3289.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: UCAVFBGFIVAZMH-UCELLWCOSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Activation of human GLP1R expressed in HEK293 cells assessed as effect on cAMP responsive element promoter driven luciferase expression
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 3291.68
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCNC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccccc2)n1
InChIKey: IOEQILIYUDHSJY-KTKRTIGZSA-N
Target: Pre-mRNA-processing factor 19 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32523
Assay: Agonist activity at human PPARalpha expressed in human MCF7 cells coexpressing TIF2 by luciferase reporter gene assay
Measurement: EC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 548.22, ALogP 9.96, HBA 3, HBD 1, PSA 46.92, QED 0.12
Compound (SMILES): O=C(O)CNC(=O)c1ccccc1I
InChIKey: CORFWQGVBFFZHF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 305.07, ALogP 1.11, HBA 2, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): Cc1ccccc1C(=O)NCC(=O)O
InChIKey: YOEBAVRJHRCKRE-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 193.2, ALogP 0.81, HBA 2, HBD 2, PSA 66.4, QED 0.75
Compound (SMILES): CCCN(CCC)Cc1ccc(-c2ccc(CC(=O)N3CCCCC3)cc2)cc1
InChIKey: NLDOPIPRAHLISM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]RAMHA from histamine H3 receptor in Wistar rat brain membrane
Measurement: Ki = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 392.59, ALogP 5.53, HBA 2, HBD 0, PSA 23.55, QED 0.56
Compound (SMILES): CCCN(CCC)C(=O)Cc1ccc(-c2ccc(CN3CCCCC3)cc2)cc1
InChIKey: ALMYDBLKQQSJKZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]RAMHA from histamine H3 receptor in Wistar rat brain membrane
Measurement: Ki = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 392.59, ALogP 5.53, HBA 2, HBD 0, PSA 23.55, QED 0.56
Compound (SMILES): CCCN(CCC)Cc1ccc(-c2ccc(CCN3CCCCC3)cc2)cc1
InChIKey: ADEZXGOTOXTWTK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]RAMHA from histamine H3 receptor in Wistar rat brain membrane
Measurement: Ki = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 378.6, ALogP 6, HBA 2, HBD 0, PSA 6.48, QED 0.5
Compound (SMILES): C(CCCCN1CCCCC1)CCCCN1CCCCC1
InChIKey: SYJLKORWRZYKOO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]RAMHA from histamine H3 receptor in Wistar rat brain membrane
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 294.53, ALogP 4.69, HBA 2, HBD 0, PSA 6.48, QED 0.54
Compound (SMILES): N[C@@H](CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1)Cc1ccccc1
InChIKey: JQRQBHODFDAKHX-DSITVLBTSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsome aminopeptidase N by UV-visible spectrophotometer
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 444.58, ALogP 1.97, HBA 4, HBD 4, PSA 110.24, QED 0.36
Compound (SMILES): OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIKey: FBPFZTCFMRRESA-JGWLITMVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 182.17, ALogP -3.59, HBA 6, HBD 6, PSA 121.38, QED 0.26
Compound (SMILES): CN1C(=O)CCc2cc(-c3cccnc3)ccc21
InChIKey: WIUTZMQRXHUOSJ-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of CYP17A1 (unknown origin)
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 238.29, ALogP 2.66, HBA 2, HBD 0, PSA 33.2, QED 0.76
Compound (SMILES): CCN1C(=O)CCc2cc(-c3cccnc3)ccc21
InChIKey: JHQOUGAVAKNADW-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 252.32, ALogP 3.05, HBA 2, HBD 0, PSA 33.2, QED 0.82
Compound (SMILES): O=C1CCc2cc(-c3cccnc3)cc(Cl)c2N1
InChIKey: LNWWJGFDKHJMCB-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 258.71, ALogP 3.29, HBA 2, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): O=C1CCc2cc(-c3cccnc3)cc([N+](=O)[O-])c2N1
InChIKey: VKCHBDVJGGPFCP-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 269.26, ALogP 2.54, HBA 4, HBD 1, PSA 85.13, QED 0.67
Compound (SMILES): COc1cncc(-c2ccc3c(c2)CCC(=O)N3)c1
InChIKey: AGJMKOWUYMABQR-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 254.29, ALogP 2.64, HBA 3, HBD 1, PSA 51.22, QED 0.9
Compound (SMILES): COc1cncc(-c2ccc3c(c2)CCC(=O)N3C)c1
InChIKey: HVELTVXSVCFFQC-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 268.32, ALogP 2.67, HBA 3, HBD 0, PSA 42.43, QED 0.84
Compound (SMILES): O=C(c1cc(-c2ccncc2)nc2ccccc12)N1CCC(N2CCCC2)CC1
InChIKey: WCGQRYASVNTPIS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of reconstituted CYP2C9
Measurement: Ki = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 386.5, ALogP 4, HBA 4, HBD 0, PSA 49.33, QED 0.68
Compound (SMILES): O=C(c1cc(-c2cccnc2)nc2ccccc12)N1CCC(N2CCCC2)CC1
InChIKey: XJYQGVZXEQCTBM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of reconstituted CYP2C9
Measurement: Ki = 24080 nM (pChEMBL 4.619999885559082)
Descriptors: MW 386.5, ALogP 4, HBA 4, HBD 0, PSA 49.33, QED 0.68
Compound (SMILES): O=C(c1cc(-c2ccccn2)nc2ccccc12)N1CCC(N2CCCC2)CC1
InChIKey: PDLUQJSMGRHYKZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of reconstituted CYP2C9
Measurement: Ki = 76190 nM (pChEMBL 4.119999885559082)
Descriptors: MW 386.5, ALogP 4, HBA 4, HBD 0, PSA 49.33, QED 0.68
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)c1cc(-c2ccncc2)nc2ccccc12
InChIKey: YXZJUQUWZSYHIA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of reconstituted CYP2C9
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 375.43, ALogP 5.7, HBA 3, HBD 1, PSA 54.88, QED 0.44
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)c1cc(-c2cccnc2)nc2ccccc12
InChIKey: UVWWPWJXPUFPMJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of reconstituted CYP2C9
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 375.43, ALogP 5.7, HBA 3, HBD 1, PSA 54.88, QED 0.44
Compound (SMILES): Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)Nc3ccc4ccccc4c3)c2c1
InChIKey: FSSBBJDSNDJSNN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of reconstituted CYP2C9
Measurement: Ki > 20600 nM (pChEMBL 4.685999870300293)
Descriptors: MW 403.49, ALogP 6.32, HBA 3, HBD 1, PSA 54.88, QED 0.38
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)c1cc(-c2ccncc2)nc2ccc(Cl)cc12
InChIKey: WSNARPJSSRUSTG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of reconstituted CYP2C9
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 409.88, ALogP 6.36, HBA 3, HBD 1, PSA 54.88, QED 0.38
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)c1cc(-c2cccnc2)nc2ccc(Cl)cc12
InChIKey: LTAVMGJPWSCBBM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of reconstituted CYP2C9
Measurement: Ki = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 409.88, ALogP 6.36, HBA 3, HBD 1, PSA 54.88, QED 0.38
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)c1cc(-c2ccncc2)nc2ccc(Br)cc12
InChIKey: ZSUWVJSODXFFGX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of reconstituted CYP2C9
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 454.33, ALogP 6.46, HBA 3, HBD 1, PSA 54.88, QED 0.34
Compound (SMILES): N#Cc1ccc([C@H]2CCCC[C@H]2O)cc1C(F)(F)F
InChIKey: MENRRRXHFQYXDW-DGCLKSJQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]dihydrotestosterone from human androgen receptor expressed in Sf9 cells
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 269.27, ALogP 3.6, HBA 2, HBD 1, PSA 44.02, QED 0.85
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](C2=CC(=O)C=CC2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: OHLZMWIDRXDQHP-RMMWZPCPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B catalytic domain
Measurement: IC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 438.39, ALogP -0.25, HBA 11, HBD 0, PSA 148.57, QED 0.31
Compound (SMILES): COc1ccc(OC)c([C@@H]2O[C@H](Cn3cc(COC(=O)c4cccc(C(=O)OCc5cn(C[C@H]6O[C@@H](c7cc(OC)ccc7OC)[C@H](OC(=O)c7ccccc7)[C@@H](OC(=O)c7ccccc7)[C@@H]6OC(=O)c6ccccc6)nn5)c4)nn3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c1
InChIKey: FZOZCEQDTORGJJ-OXVJGABRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B catalytic domain
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 1517.52
Compound (SMILES): COc1ccc(OC)c([C@@H]2O[C@H](Cn3cc(COC(=O)c4cccc(C(=O)OCc5cn(C[C@H]6O[C@@H](c7cc(OC)ccc7OC)[C@H](OC(=O)c7ccccc7)[C@@H](OC(=O)c7ccccc7)[C@H]6OC(=O)c6ccccc6)nn5)c4)nn3)[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c1
InChIKey: FZOZCEQDTORGJJ-SSLAOMQJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B catalytic domain
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 1517.52
Compound (SMILES): O=C1C=CC(=O)C([C@@H]2O[C@H](Cn3cc(COC(=O)c4cccc(C(=O)OCc5cn(C[C@H]6O[C@@H](C7=CC(=O)C=CC7=O)[C@H](OC(=O)c7ccccc7)[C@@H](OC(=O)c7ccccc7)[C@@H]6OC(=O)c6ccccc6)nn5)c4)nn3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)=C1
InChIKey: IKMWLSQXQUAMAX-DNBXICDXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B catalytic domain
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 1457.38
Compound (SMILES): O=C1C=CC(=O)C([C@@H]2O[C@H](Cn3cc(COC(=O)c4cccc(C(=O)OCc5cn(C[C@H]6O[C@@H](C7=CC(=O)C=CC7=O)[C@H](OC(=O)c7ccccc7)[C@@H](OC(=O)c7ccccc7)[C@H]6OC(=O)c6ccccc6)nn5)c4)nn3)[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)=C1
InChIKey: IKMWLSQXQUAMAX-SKRYKTNVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B catalytic domain
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 1457.38
Compound (SMILES): O=P(O)(O)C(Cn1cnc2c(Cl)ncnc21)P(=O)(O)O
InChIKey: SCQIYVIHMOWGRK-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human FPP synthase expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 883.1 nM (pChEMBL 6.050000190734863)
Descriptors: MW 342.57, ALogP 0.16, HBA 6, HBD 4, PSA 158.66, QED 0.45
Compound (SMILES): Cc1ccc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1
InChIKey: BBFPHHUPBWYLHO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human cloned adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 269.3, ALogP 1.54, HBA 4, HBD 1, PSA 59.79, QED 0.73
Compound (SMILES): Cn1c(=O)c2c(cc(-c3ccccc3)n2O)n(C)c1=O
InChIKey: DZKNAAFWUMVTAD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human cloned adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 271.28, ALogP 0.94, HBA 6, HBD 1, PSA 69.16, QED 0.67
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccccc3)c(O)c2n(C)c1=O
InChIKey: JYLPPQVMEIEYRY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human cloned adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 271.28, ALogP 0.94, HBA 5, HBD 2, PSA 80.02, QED 0.69
Compound (SMILES): Cc1ccc(-c2cc3c(c(=O)n(C)c(=O)n3C)n2O)cc1
InChIKey: NHUJUOVSDJXUOY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human cloned adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 2239 nM (pChEMBL 5.650000095367432)
Descriptors: MW 285.3, ALogP 1.25, HBA 6, HBD 1, PSA 69.16, QED 0.68
Compound (SMILES): Cc1ccc(-c2[nH]c3c(=O)n(C)c(=O)n(C)c3c2O)cc1
InChIKey: OEJGMOSOPQXTQZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human cloned adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 285.3, ALogP 1.25, HBA 5, HBD 2, PSA 80.02, QED 0.71
Compound (SMILES): CN1CCC(COc2nc(C#N)nc(NCC3CCC4(CC3)CC4)c2C(=O)NCc2ccccc2)CC1
InChIKey: XTPIIWUGBRXLHG-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorometric assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 502.66, ALogP 4.38, HBA 7, HBD 2, PSA 103.17, QED 0.52
Compound (SMILES): CN1CCC(CCOc2nc(C#N)nc(NCC3CCC4(CC3)CC4)c2C(=O)NCc2ccccc2)CC1
InChIKey: UNMHWESVNUCPCW-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorometric assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 516.69, ALogP 4.77, HBA 7, HBD 2, PSA 103.17, QED 0.47
Compound (SMILES): CN1CCC(CCOc2nc(C#N)nc(NCC3CCC4(CC3)CC4)c2C(=O)NCCc2ccccc2)CC1
InChIKey: UODBUBXEJMKFBY-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorometric assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 530.72, ALogP 4.81, HBA 7, HBD 2, PSA 103.17, QED 0.43
Compound (SMILES): O=C(O)c1cn(CCCCO)c2ccc(Cc3ccc(Cl)cc3Cl)cc2c1=O
InChIKey: GNKSISMYHDFYGM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 420.29, ALogP 4.37, HBA 4, HBD 2, PSA 79.53, QED 0.56
Compound (SMILES): CN(C)CCn1cc(C(=O)O)c(=O)c2cc(Cc3ccc(Cl)cc3Cl)ccc21
InChIKey: PZOSZAYCEQQGNY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase DNA strand transfer activity
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 419.31, ALogP 4.16, HBA 4, HBD 1, PSA 62.54, QED 0.65
Compound (SMILES): COCCn1cc(C(=O)O)c(=O)c2cc(Cc3ccc(Cl)cc3Cl)ccc21
InChIKey: OUAOSWSHPRTXSJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase DNA strand transfer activity
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 406.27, ALogP 4.24, HBA 4, HBD 1, PSA 68.53, QED 0.66
Compound (SMILES): O=C(c1ccc2c(c1)c(=O)c(C(=O)O)cn2CCO)c1ccc(Cl)cc1Cl
InChIKey: QTRXAOFKOCDEMD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.22, ALogP 3.23, HBA 5, HBD 2, PSA 96.6, QED 0.63
Compound (SMILES): O=C(c1ccc2c(c1)c(=O)c(C(=O)O)cn2CCCO)c1ccc(Cl)cc1Cl
InChIKey: YJAOBOAZEGBKSA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.25, ALogP 3.62, HBA 5, HBD 2, PSA 96.6, QED 0.59
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2cc(Cl)c(Cl)cc2c1=O
InChIKey: OZYHJYRSCKCZKX-WSVATBPTSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity by gel-based assay in presence of magnesium
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 436.22, ALogP 4.2, HBA 5, HBD 2, PSA 96.6, QED 0.36
Compound (SMILES): COCC(COC)Nc1nc(C)nc2c(-c3ccc(OC)cc3C)c(C)nn12
InChIKey: XOPNJTADGPQJEJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr0-ovine CRF from CRF1 receptor in rat cortical membrane by gamma counting
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 385.47, ALogP 2.8, HBA 8, HBD 1, PSA 82.8, QED 0.64
Compound (SMILES): CCCN(CCC)c1c(C)nc(-c2c(OC)cc(Cl)cc2OC)nc1OC
InChIKey: LFRGIXCYYJTHTK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at CRF1 receptor expressed in mouse AtT20 cells assessed as inhibition of sauvagine-stimulated cAMP accumulation
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 393.92, ALogP 4.76, HBA 6, HBD 0, PSA 56.71, QED 0.61
Compound (SMILES): COc1ccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)cc1C(=O)O
InChIKey: OFUHXMUPWBDUCT-RDPSFJRHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 467.95, ALogP 5.02, HBA 5, HBD 3, PSA 88.02, QED 0.43
Compound (SMILES): CNC[C@@H]1COc2ccccc2[C@@H]1Oc1ccccc1Cl
InChIKey: DZEOBMAMUUMJNJ-SJKOYZFVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 303.79, ALogP 3.69, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): Cc1ccccc1O[C@H]1c2ccccc2OC[C@H]1CN(C)C
InChIKey: DIEUHEQWLCVFKO-DNVCBOLYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 297.4, ALogP 3.69, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): CNC[C@@H]1COc2ccccc2[C@@H]1Oc1ccccc1C
InChIKey: AROKURNCLIVVKP-RDTXWAMCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 283.37, ALogP 3.34, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): CNC[C@@H]1CCc2ccccc2[C@@H]1Oc1ccccc1C
InChIKey: CBIWVBLPTDWHKB-QFBILLFUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK cells
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 281.4, ALogP 3.9, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CNC[C@H]1COc2ccccc2[C@@H]1Oc1ccccc1C
InChIKey: AROKURNCLIVVKP-KBXCAEBGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK cells
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 283.37, ALogP 3.34, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): CNC[C@H]1CSc2ccccc2[C@@H]1Oc1ccccc1C
InChIKey: PXFCLZUOFIJVNC-KBXCAEBGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK cells
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 299.44, ALogP 4.06, HBA 3, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CNC[C@H]1CS(=O)(=O)c2ccccc2[C@@H]1Oc1ccccc1C
InChIKey: KXCIACPDRWQKBQ-KBXCAEBGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 331.44, ALogP 2.74, HBA 4, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): CNC[C@H]1OCc2ccccc2[C@@H]1Oc1ccccc1Cl
InChIKey: WINONEAFBRSOAL-SJORKVTESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK cells
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 303.79, ALogP 3.58, HBA 3, HBD 1, PSA 30.49, QED 0.94
Compound (SMILES): O=C(NC1CCNCC1)c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl
InChIKey: OVPNQJVDAFNBDN-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Binding constant for TRKC kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 382.25, ALogP 2.45, HBA 4, HBD 4, PSA 98.91, QED 0.65
Compound (SMILES): CCOc1ccccc1O[C@H]1c2ccccc2CO[C@@H]1CNC
InChIKey: FTQUSRCNRLUCRK-MOPGFXCFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.4, ALogP 3.32, HBA 4, HBD 1, PSA 39.72, QED 0.89
Compound (SMILES): CNC[C@H]1OCc2ccccc2[C@@H]1Oc1ccccc1SC
InChIKey: AKOJURNFNIUCOV-AEFFLSMTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK cells
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 315.44, ALogP 3.65, HBA 4, HBD 1, PSA 30.49, QED 0.85
Compound (SMILES): CNC[C@@H]1OCc2ccccc2[C@@H]1Oc1ccccc1SC
InChIKey: AKOJURNFNIUCOV-WMZOPIPTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 315.44, ALogP 3.65, HBA 4, HBD 1, PSA 30.49, QED 0.85
Compound (SMILES): CNC[C@@H]1OCc2ccccc2[C@@H]1Oc1ccccc1C(F)(F)F
InChIKey: DKMITNDZRUDDGX-IRXDYDNUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK cells
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 337.34, ALogP 3.94, HBA 3, HBD 1, PSA 30.49, QED 0.92
Compound (SMILES): CNC[C@@H]1OCc2ccccc2[C@@H]1Oc1cccc(F)c1C
InChIKey: SQKSQRKXCFBFLF-ROUUACIJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 301.36, ALogP 3.37, HBA 3, HBD 1, PSA 30.49, QED 0.94
Compound (SMILES): N[C@@H](Cn1c(=O)c(-c2cccc(OCCCCC(=O)O)c2F)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIKey: KUCPVNZOVVPTBB-VWLOTQADSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 by microtiter plate-based fluorimetric assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 617.57, ALogP 5.36, HBA 7, HBD 2, PSA 116.55, QED 0.16
Compound (SMILES): N[C@@H](Cn1c(=O)c(-c2cccc(OCCCCCC(=O)O)c2F)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIKey: MXOCHUKULSSMCN-SANMLTNESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 by microtiter plate-based fluorimetric assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 631.6, ALogP 5.75, HBA 7, HBD 2, PSA 116.55, QED 0.14
Compound (SMILES): Cc1c(-c2cccc(OCCCCCC(=O)O)c2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: CTWXBIFRMUJGIB-NDEPHWFRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in RBL cells assessed as inhibition of GnRH-stimulated [3H]inositol phosphate hydrolysis by whole cell assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 627.64, ALogP 5.92, HBA 7, HBD 2, PSA 116.55, QED 0.14
Compound (SMILES): Cc1c(-c2cccc(OCCCCC(=O)O)c2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: MEXADSOJSYPZRE-MHZLTWQESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in RBL cells assessed as inhibition of GnRH-stimulated [3H]inositol phosphate hydrolysis by whole cell assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 613.61, ALogP 5.53, HBA 7, HBD 2, PSA 116.55, QED 0.16
Compound (SMILES): Cc1c(-c2cccc(OCCCC(=O)O)c2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: SOUIZGJPJARRHY-SANMLTNESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in RBL cells assessed as inhibition of GnRH-stimulated [3H]inositol phosphate hydrolysis by whole cell assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 599.58, ALogP 5.14, HBA 7, HBD 2, PSA 116.55, QED 0.18
Compound (SMILES): Cc1c(-c2cccc(OCCCCCC(=O)O)c2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: WWIQHIRTDVHNNM-SANMLTNESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in RBL cells assessed as inhibition of GnRH-stimulated [3H]inositol phosphate hydrolysis by whole cell assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 645.63, ALogP 6.05, HBA 7, HBD 2, PSA 116.55, QED 0.14
Compound (SMILES): Cc1c(-c2cccc(OCCCCC(=O)O)c2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: VUFHHJKMMITIBF-VWLOTQADSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in RBL cells assessed as inhibition of GnRH-stimulated [3H]inositol phosphate hydrolysis by whole cell assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 631.6, ALogP 5.66, HBA 7, HBD 2, PSA 116.55, QED 0.15
Compound (SMILES): CN[C@@H](Cn1c(=O)c(-c2cccc(OCCCCC(=O)O)c2F)c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIKey: PCOIOMHQQCRCRU-SANMLTNESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 by microtiter plate-based fluorimetric assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 645.63, ALogP 5.93, HBA 7, HBD 2, PSA 102.56, QED 0.14
Compound (SMILES): Cc1c(-c2cccc(OCCCCC(=O)O)c2F)c(=O)n(C[C@@H](c2ccccc2)N(C)C)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: NSBUNJVFFBYJER-MHZLTWQESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 by microtiter plate-based fluorimetric assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 659.65, ALogP 6.27, HBA 7, HBD 1, PSA 93.77, QED 0.13
Compound (SMILES): CN[C@@H](Cn1c(=O)c(-c2cccc(OCCCNCC(=O)O)c2F)c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIKey: OMNLHFZYIBOWOH-SANMLTNESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 by microtiter plate-based fluorimetric assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 660.64, ALogP 4.73, HBA 8, HBD 3, PSA 114.59, QED 0.13
Compound (SMILES): CN[C@@H](Cn1c(=O)c(-c2cccc(OCCOCC(=O)O)c2F)c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIKey: ARERDXBHAZDIGD-VWLOTQADSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 by microtiter plate-based fluorimetric assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 647.6, ALogP 4.77, HBA 8, HBD 2, PSA 111.79, QED 0.16
Compound (SMILES): CN[C@@H](Cn1c(=O)c(-c2cccc(OCCCOCC(=O)O)c2F)c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIKey: GQUNRVHHNJVPMJ-SANMLTNESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 by microtiter plate-based fluorimetric assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 661.62, ALogP 5.16, HBA 8, HBD 2, PSA 111.79, QED 0.14
Compound (SMILES): CN[C@@H](Cn1c(=O)c(-c2cccc(OCCC(C)(C)CC(=O)O)c2F)c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIKey: IMUUVHRSPPDBTR-MHZLTWQESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 by microtiter plate-based fluorimetric assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 673.68, ALogP 6.56, HBA 7, HBD 2, PSA 102.56, QED 0.16
Compound (SMILES): CC(C(=O)OCCO[N+](=O)[O-])c1ccc(C(=O)c2cccs2)cc1
InChIKey: XVFQMXWWGPLDRE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 349.36, ALogP 2.83, HBA 7, HBD 0, PSA 95.74, QED 0.24
Compound (SMILES): CC(COC(=O)C(C)c1ccc(C(=O)c2cccs2)cc1)O[N+](=O)[O-]
InChIKey: SNGYIJXVPYURDI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood
Measurement: IC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 363.39, ALogP 3.22, HBA 7, HBD 0, PSA 95.74, QED 0.31
Compound (SMILES): CC(C(=O)OCC(CO[N+](=O)[O-])O[N+](=O)[O-])c1ccc(C(=O)c2cccs2)cc1
InChIKey: SFWBFMNNYUARAT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 424.39, ALogP 2.41, HBA 10, HBD 0, PSA 148.11, QED 0.23
Compound (SMILES): CN1CCC(CCOc2cc(NCC3CCC4(CC3)CC4)nc(C#N)n2)CC1
InChIKey: IXULIQOVYWLEAV-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorometric assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 383.54, ALogP 3.84, HBA 6, HBD 1, PSA 74.07, QED 0.77
Compound (SMILES): O=C(c1ccc2c(c1)c(=O)c(C(=O)O)cn2CCCCO)c1ccc(Cl)cc1Cl
InChIKey: SSPBWTFFSSUCTR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.28, ALogP 4.01, HBA 5, HBD 2, PSA 96.6, QED 0.43
Compound (SMILES): CNC[C@H]1OCc2ccccc2[C@H]1Oc1ccccc1C
InChIKey: FHNHVNKWEHYJDJ-QZTJIDSGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 283.37, ALogP 3.23, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): Cc1ccccc1O[C@@H]1c2ccccc2OC[C@@H]1CN
InChIKey: RQRGTZIPGLRQOJ-GUYCJALGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.34, ALogP 3.08, HBA 3, HBD 1, PSA 44.48, QED 0.93
Compound (SMILES): Cc1ccccc1O[C@H]1c2ccccc2CO[C@H]1CN
InChIKey: BHTUHPLMWNGSLY-IRXDYDNUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 269.34, ALogP 2.97, HBA 3, HBD 1, PSA 44.48, QED 0.93
Compound (SMILES): Cc1ccccc1O[C@@H]1c2ccccc2CO[C@@H]1CN
InChIKey: BHTUHPLMWNGSLY-IAGOWNOFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.34, ALogP 2.97, HBA 3, HBD 1, PSA 44.48, QED 0.93
Compound (SMILES): CNC[C@@H]1COc2ccccc2[C@H]1Oc1ccccc1C
InChIKey: AROKURNCLIVVKP-KDOFPFPSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 283.37, ALogP 3.34, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): CNC[C@@H]1OCc2ccccc2[C@@H]1Oc1ccccc1Cl
InChIKey: WINONEAFBRSOAL-IRXDYDNUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 303.79, ALogP 3.58, HBA 3, HBD 1, PSA 30.49, QED 0.94
Compound (SMILES): CNC[C@H]1OCc2ccccc2[C@H]1Oc1ccccc1Cl
InChIKey: WINONEAFBRSOAL-IAGOWNOFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 303.79, ALogP 3.58, HBA 3, HBD 1, PSA 30.49, QED 0.94
Compound (SMILES): CNC[C@H]1OCc2ccccc2[C@H]1Oc1ccccc1C(F)(F)F
InChIKey: DKMITNDZRUDDGX-IAGOWNOFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 337.34, ALogP 3.94, HBA 3, HBD 1, PSA 30.49, QED 0.92
Compound (SMILES): CNC[C@H]1OCc2ccccc2[C@H]1Oc1cccc(C)c1C
InChIKey: JMYADEOPJFRDDM-RTBURBONSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 297.4, ALogP 3.54, HBA 3, HBD 1, PSA 30.49, QED 0.94
Compound (SMILES): CCC(CC)c1cc(C)nn2c(-c3sc(N4CCOCC4)nc3Cl)c(C)nc12
InChIKey: PHKJVUUMSPASRG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to human recombinant CRF1 in HEK cell line assessed as inhibition constant incubated for 2 hrs by MicroBeta scintillation counter method
Measurement: Ki = 9.98 nM (pChEMBL 8)
Descriptors: MW 419.98, ALogP 4.86, HBA 7, HBD 0, PSA 55.55, QED 0.59
Compound (SMILES): CCC(CC)Oc1c(C)nc(-c2c(C)cc(C)cc2OC)nc1OC
InChIKey: VYZXTZFDEJNWEW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at CRF1 receptor expressed in mouse AtT20 cells assessed as inhibition of sauvagine-stimulated cAMP accumulation
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 344.46, ALogP 4.65, HBA 5, HBD 0, PSA 53.47, QED 0.73
Compound (SMILES): CCC(CC)Oc1c(C)nc(-c2c(OC)cc(Cl)cc2OC)nc1OC
InChIKey: KYWWMZUBZXRENK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at CRF1 receptor expressed in mouse AtT20 cells assessed as inhibition of sauvagine-stimulated cAMP accumulation
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 380.87, ALogP 4.7, HBA 6, HBD 0, PSA 62.7, QED 0.66
Compound (SMILES): Cl.O=P(O)(O)[C@@H](NCc1ccccc1)c1ccccc1
InChIKey: PHPTYQWPXAADIA-PFEQFJNWSA-N
Target: Prostatic acid phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P15309
Assay: Inhibition of human prostatic acid phosphatase
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 277.26, ALogP 2.65, HBA 2, HBD 3, PSA 69.56, QED 0.73
Compound (SMILES): Cl.O=P(O)(O)[C@H](NCc1ccccc1)c1ccccc1
InChIKey: PHPTYQWPXAADIA-UQKRIMTDSA-N
Target: Prostatic acid phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P15309
Assay: Inhibition of human prostatic acid phosphatase
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 277.26, ALogP 2.65, HBA 2, HBD 3, PSA 69.56, QED 0.73
Compound (SMILES): Cc1ccccc1O[C@H]1c2ccccc2C[C@H]1CN(C)C
InChIKey: XHOQDMBOUAKHDY-QFBILLFUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK cells
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 281.4, ALogP 3.85, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CNC[C@@H]1Cc2ccccc2[C@@H]1Oc1ccc(C(F)(F)F)cc1
InChIKey: BDCMARKCSKLIKU-SUMWQHHRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 321.34, ALogP 4.22, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): CN(C)C[C@@H]1Cc2ccccc2[C@@H]1Oc1ccc(C(F)(F)F)cc1
InChIKey: UDDSGRJSILNSQD-KBXCAEBGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 335.37, ALogP 4.56, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CNC[C@@H]1Cc2ccccc2[C@@H]1Oc1cccc2ccccc12
InChIKey: VPTOWUWJWIVXIJ-LAUBAEHRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 303.4, ALogP 4.35, HBA 2, HBD 1, PSA 21.26, QED 0.77