lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc([N+](=O)[O-])cc2C1=O
InChIKey: RELKUIIVWKRWEL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 49.8 nM (pChEMBL 7.300000190734863)
Descriptors: MW 358.35, ALogP 2.32, HBA 7, HBD 0, PSA 107.57, QED 0.46
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(I)cc2C1=O
InChIKey: YVPJMZCJVHJOFG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 439.25, ALogP 3.02, HBA 5, HBD 0, PSA 64.43, QED 0.51
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(Cl)cc2C1=O
InChIKey: NLEQOPYBIKKOPK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 347.8, ALogP 3.07, HBA 5, HBD 0, PSA 64.43, QED 0.74
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(Br)cc2C1=O
InChIKey: IXGIOXIKQZCZIK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 392.25, ALogP 3.18, HBA 5, HBD 0, PSA 64.43, QED 0.7
Compound (SMILES): COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIKey: FABPRXSRWADJSP-MEDUHNTESA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase by supercoiling assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 401.44, ALogP 2.37, HBA 6, HBD 2, PSA 83.8, QED 0.82
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1
InChIKey: QTIQVLAVCXXZPS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 290.32, ALogP 3.89, HBA 2, HBD 2, PSA 57.88, QED 0.56
Compound (SMILES): COc1ccc2cc(C(=O)c3cc4ccccc4[nH]3)[nH]c2c1
InChIKey: RSMLCEQJLGXMPQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 290.32, ALogP 3.89, HBA 2, HBD 2, PSA 57.88, QED 0.56
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
InChIKey: OGJPXUAPXNRGGI-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of DNA gyrase supercoiling in Escherichia coli ATCC 25922
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 319.34, ALogP 1.27, HBA 5, HBD 2, PSA 74.57, QED 0.89
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(Cl)ccc1-2
InChIKey: QORLMYYHZLDYOR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 319.75, ALogP 2.29, HBA 5, HBD 0, PSA 64.43, QED 0.8
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2
InChIKey: OFBIFZUFASYYRE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 303.29, ALogP 1.77, HBA 5, HBD 0, PSA 64.43, QED 0.79
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
InChIKey: AAOVKJBEBIDNHE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity to human alpha5beta3gamma2 GABA receptor expressed in Xenopus laevis oocytes
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 284.75, ALogP 3.15, HBA 2, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(N=[N+]=[N-])ccc1-2
InChIKey: CFSOJZTUTOQNIA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 326.32, ALogP 2.58, HBA 6, HBD 0, PSA 113.19, QED 0.37
Compound (SMILES): CN1Cc2c(C(=O)OCC3CC3)ncn2-c2ccc(Cl)cc2C1=O
InChIKey: DRCWBQAOFNLXIV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 345.79, ALogP 2.68, HBA 5, HBD 0, PSA 64.43, QED 0.8
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(N=C=S)cc2C1=O
InChIKey: UYPWOMKFYXODIW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 370.43, ALogP 3.15, HBA 7, HBD 0, PSA 76.79, QED 0.46
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc([N+](=O)[O-])cc2C1=O
InChIKey: RELKUIIVWKRWEL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 358.35, ALogP 2.32, HBA 7, HBD 0, PSA 107.57, QED 0.46
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(I)cc2C1=O
InChIKey: YVPJMZCJVHJOFG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 439.25, ALogP 3.02, HBA 5, HBD 0, PSA 64.43, QED 0.51
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(Cl)cc2C1=O
InChIKey: NLEQOPYBIKKOPK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 347.8, ALogP 3.07, HBA 5, HBD 0, PSA 64.43, QED 0.74
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(Br)cc2C1=O
InChIKey: IXGIOXIKQZCZIK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 392.25, ALogP 3.18, HBA 5, HBD 0, PSA 64.43, QED 0.7
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(Cl)ccc1-2
InChIKey: QORLMYYHZLDYOR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 319.75, ALogP 2.29, HBA 5, HBD 0, PSA 64.43, QED 0.8
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2
InChIKey: OFBIFZUFASYYRE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 303.29, ALogP 1.77, HBA 5, HBD 0, PSA 64.43, QED 0.79
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
InChIKey: AAOVKJBEBIDNHE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity to human alpha2beta3gamma2 GABA receptor expressed in Xenopus laevis oocytes
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 284.75, ALogP 3.15, HBA 2, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(N=[N+]=[N-])ccc1-2
InChIKey: CFSOJZTUTOQNIA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: In vitro binding affinity for human GABA-A receptor alpha-1-beta-3-gamma-2 subunits expressed in L(tk-) cell membranes
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 326.32, ALogP 2.58, HBA 6, HBD 0, PSA 113.19, QED 0.37
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(N=[N+]=[N-])cc2C1=O
InChIKey: ORJZGDWYWRKAAI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 7.25 nM (pChEMBL 8.140000343322754)
Descriptors: MW 354.37, ALogP 3.36, HBA 6, HBD 0, PSA 113.19, QED 0.36
Compound (SMILES): CN1Cc2c(C(=O)OCC3CC3)ncn2-c2ccc(Cl)cc2C1=O
InChIKey: DRCWBQAOFNLXIV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 345.79, ALogP 2.68, HBA 5, HBD 0, PSA 64.43, QED 0.8
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(N=C=S)cc2C1=O
InChIKey: UYPWOMKFYXODIW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 370.43, ALogP 3.15, HBA 7, HBD 0, PSA 76.79, QED 0.46
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc([N+](=O)[O-])cc2C1=O
InChIKey: RELKUIIVWKRWEL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 358.35, ALogP 2.32, HBA 7, HBD 0, PSA 107.57, QED 0.46
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(I)cc2C1=O
InChIKey: YVPJMZCJVHJOFG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 439.25, ALogP 3.02, HBA 5, HBD 0, PSA 64.43, QED 0.51
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(Cl)cc2C1=O
InChIKey: NLEQOPYBIKKOPK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 347.8, ALogP 3.07, HBA 5, HBD 0, PSA 64.43, QED 0.74
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(Br)cc2C1=O
InChIKey: IXGIOXIKQZCZIK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 392.25, ALogP 3.18, HBA 5, HBD 0, PSA 64.43, QED 0.7
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(Cl)ccc1-2
InChIKey: QORLMYYHZLDYOR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 319.75, ALogP 2.29, HBA 5, HBD 0, PSA 64.43, QED 0.8
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2
InChIKey: OFBIFZUFASYYRE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 303.29, ALogP 1.77, HBA 5, HBD 0, PSA 64.43, QED 0.79
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
InChIKey: AAOVKJBEBIDNHE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity to human alpha1beta2gamma2 GABA receptor expressed in Xenopus laevis oocytes
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 284.75, ALogP 3.15, HBA 2, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(N=[N+]=[N-])ccc1-2
InChIKey: CFSOJZTUTOQNIA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 326.32, ALogP 2.58, HBA 6, HBD 0, PSA 113.19, QED 0.37
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(N=[N+]=[N-])cc2C1=O
InChIKey: ORJZGDWYWRKAAI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 5.66 nM (pChEMBL 8.25)
Descriptors: MW 354.37, ALogP 3.36, HBA 6, HBD 0, PSA 113.19, QED 0.36
Compound (SMILES): CN1Cc2c(C(=O)OCC3CC3)ncn2-c2ccc(Cl)cc2C1=O
InChIKey: DRCWBQAOFNLXIV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 48.2 nM (pChEMBL 7.320000171661377)
Descriptors: MW 345.79, ALogP 2.68, HBA 5, HBD 0, PSA 64.43, QED 0.8
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(N=C=S)cc2C1=O
InChIKey: UYPWOMKFYXODIW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 33.7 nM (pChEMBL 7.46999979019165)
Descriptors: MW 370.43, ALogP 3.15, HBA 7, HBD 0, PSA 76.79, QED 0.46
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc([N+](=O)[O-])cc2C1=O
InChIKey: RELKUIIVWKRWEL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 49.8 nM (pChEMBL 7.300000190734863)
Descriptors: MW 358.35, ALogP 2.32, HBA 7, HBD 0, PSA 107.57, QED 0.46
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(I)cc2C1=O
InChIKey: YVPJMZCJVHJOFG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 439.25, ALogP 3.02, HBA 5, HBD 0, PSA 64.43, QED 0.51
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(Cl)cc2C1=O
InChIKey: NLEQOPYBIKKOPK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 347.8, ALogP 3.07, HBA 5, HBD 0, PSA 64.43, QED 0.74
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(Br)cc2C1=O
InChIKey: IXGIOXIKQZCZIK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 392.25, ALogP 3.18, HBA 5, HBD 0, PSA 64.43, QED 0.7
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(Cl)ccc1-2
InChIKey: QORLMYYHZLDYOR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 319.75, ALogP 2.29, HBA 5, HBD 0, PSA 64.43, QED 0.8
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2
InChIKey: OFBIFZUFASYYRE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 303.29, ALogP 1.77, HBA 5, HBD 0, PSA 64.43, QED 0.79
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
InChIKey: AAOVKJBEBIDNHE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Binding affinity to human alpha5beta3gamma2 GABA receptor expressed in Xenopus laevis oocytes
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 284.75, ALogP 3.15, HBA 2, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(N=[N+]=[N-])ccc1-2
InChIKey: CFSOJZTUTOQNIA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 326.32, ALogP 2.58, HBA 6, HBD 0, PSA 113.19, QED 0.37
Compound (SMILES): CN1Cc2c(C(=O)OCC3CC3)ncn2-c2ccc(Cl)cc2C1=O
InChIKey: DRCWBQAOFNLXIV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 345.79, ALogP 2.68, HBA 5, HBD 0, PSA 64.43, QED 0.8
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(N=C=S)cc2C1=O
InChIKey: UYPWOMKFYXODIW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 370.43, ALogP 3.15, HBA 7, HBD 0, PSA 76.79, QED 0.46
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc([N+](=O)[O-])cc2C1=O
InChIKey: RELKUIIVWKRWEL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 358.35, ALogP 2.32, HBA 7, HBD 0, PSA 107.57, QED 0.46
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(I)cc2C1=O
InChIKey: YVPJMZCJVHJOFG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 439.25, ALogP 3.02, HBA 5, HBD 0, PSA 64.43, QED 0.51
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(Cl)cc2C1=O
InChIKey: NLEQOPYBIKKOPK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 347.8, ALogP 3.07, HBA 5, HBD 0, PSA 64.43, QED 0.74
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(Br)cc2C1=O
InChIKey: IXGIOXIKQZCZIK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 392.25, ALogP 3.18, HBA 5, HBD 0, PSA 64.43, QED 0.7
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(F)(F)C(=O)NC[C@@H](C)CC
InChIKey: SXQPECMJHHMDFO-DUGYJJFCSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Binding affinity against human cathepsin E
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 713.89, ALogP 2.44, HBA 7, HBD 5, PSA 166.17, QED 0.14
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: PVHMTQKFPXCDJQ-XHPANXIASA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Binding affinity against human cathepsin E
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 756.91, ALogP 0.73, HBA 9, HBD 5, PSA 178.64, QED 0.13
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@@H](O)CC
InChIKey: YZORPUYWQSMGBV-ZIUUJSQJSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Binding affinity against human cathepsin E
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 622.83, ALogP 1.8, HBA 7, HBD 5, PSA 157.3, QED 0.17
Compound (SMILES): C=CCSC(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@@H](O)CC
InChIKey: YZCWZTFSJLJQLC-UHBCUYOASA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Binding affinity against human cathepsin E
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 654.9, ALogP 2.1, HBA 8, HBD 5, PSA 157.3, QED 0.12
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: TWWFAXQOKNBUCR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 403.83, ALogP 4.37, HBA 6, HBD 1, PSA 85.32, QED 0.48
Compound (SMILES): Cc1ccc(-c2oc3ccc(Cl)cc3c(=O)c2Cl)c(OC(C)C)c1
InChIKey: PWGZOUCWGRTPSM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for Adenosine A2A receptor from rat striatal membranes using [3H]-CGH 21680
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 363.24, ALogP 5.86, HBA 3, HBD 0, PSA 39.44, QED 0.58
Compound (SMILES): CC[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
InChIKey: YSTHUTDINUQVFV-RSYZFUPGSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Binding affinity against human cathepsin E
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 582.76, ALogP 0.86, HBA 7, HBD 5, PSA 157.3, QED 0.21
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](O)CC
InChIKey: YZORPUYWQSMGBV-QZLCNWOESA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Binding affinity against human cathepsin E
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 622.83, ALogP 1.8, HBA 7, HBD 5, PSA 157.3, QED 0.17
Compound (SMILES): CC[C@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC/N=C(\S)NC)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
InChIKey: UFJYUSGISGEOOF-QKUYTOGTSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Binding affinity against human cathepsin E
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 727.01, ALogP 1.9, HBA 8, HBD 7, PSA 181.69, QED 0.05
Compound (SMILES): CC[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(=O)OC)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
InChIKey: GNXRLNXFKDAFQU-ABTFIVDISA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Binding affinity against human cathepsin E
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 654.83, ALogP 0.79, HBA 9, HBD 5, PSA 183.6, QED 0.15
Compound (SMILES): CC1CCCCC1(c1ccccc1)N1CCCCC1
InChIKey: CBVUKHMVMNBFQP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity by displacement of [3H]TCP from PCP N-methyl-D-aspartate glutamate receptor of tissue homogenate preparation of rat brain without cerebellum (in vitro)
Measurement: Ki = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 257.42, ALogP 4.58, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@H](NC(C)=O)CC2
InChIKey: IAKHMKGGTNLKSZ-MRXNPFEDSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 399.44, ALogP 2.87, HBA 6, HBD 1, PSA 83.09, QED 0.83
Compound (SMILES): COC(=O)C1C(c2ccccc2)CC2[C@@H](O)CC1N2C
InChIKey: LIYDQJCDMBBSPX-IHXHZNKUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to Dopamine transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 275.35, ALogP 1.4, HBA 4, HBD 1, PSA 49.77, QED 0.83
Compound (SMILES): c1ccc2[nH]ncc2c1
InChIKey: BAXOFTOLAUCFNW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Binding affinity to recombinant ferrous state of IDO1 (unknown origin) expressed in Escherichia coli assessed as dissociation constant incubated for 30 mins by UV-Visible spectrophotometric method
Measurement: Kd = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 118.14, ALogP 1.56, HBA 1, HBD 1, PSA 28.68, QED 0.56
Compound (SMILES): CC(NC(=O)OCc1ccccc1)P(=O)(O)CC(Cc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ZRMAXAMITMCTTB-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of matrix metalloprotease-8
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 590.62, ALogP 4.08, HBA 5, HBD 5, PSA 163.61, QED 0.15
Compound (SMILES): CC(NC(=O)OCc1ccccc1)P(=O)(O)CC(CCCc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: COMOZYQMQPSLMB-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of matrix metalloprotease-8
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 618.67, ALogP 4.86, HBA 5, HBD 5, PSA 163.61, QED 0.12
Compound (SMILES): CC(NC(=O)OCc1ccccc1)P(=O)(O)CC(COCc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: BRKOQUQULDVEDN-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of matrix metalloprotease-8
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 620.64, ALogP 4.06, HBA 6, HBD 5, PSA 172.84, QED 0.12
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: LHVGXRIIQBVWQU-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of matrix metalloprotease-8
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 680.74, ALogP 5.7, HBA 5, HBD 5, PSA 163.61, QED 0.08
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: DVBWYFQJLIUTJA-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of matrix metalloprotease-8
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 708.8, ALogP 6.48, HBA 5, HBD 5, PSA 163.61, QED 0.05
Compound (SMILES): CN[C@H]1C[C@H](c2ccc(Cl)c(Cl)c2)c2ccc(O)cc21
InChIKey: QAOIAICAGBDCEV-WBMJQRKESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Reuptake inhibitory activity against Serotonin transporter
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 308.21, ALogP 4.5, HBA 2, HBD 2, PSA 32.26, QED 0.86
Compound (SMILES): CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
InChIKey: OGWKCGZFUXNPDA-XQKSVPLYSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Inhibition of human liver OATP1B1 expressed in HEK293 Flp-In cells assessed as reduction in E17-betaG uptake by scintillation counting
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 824.97, ALogP 3.52, HBA 12, HBD 3, PSA 171.17, QED 0.13
Compound (SMILES): CCCCCCCCCCCCCCC(N)CN(CC)CC
InChIKey: UOERQNNPROAOGM-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of secretory PLA2 activity in bee venom enzyme using [3H]oleate labelled membranes at a concentration of 10 uM
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 312.59, ALogP 5.75, HBA 2, HBD 1, PSA 29.26, QED 0.35
Compound (SMILES): COC(=O)C1C(c2ccc(Cl)c(Cl)c2)CC2C[C@@H](O)C1N2C
InChIKey: BGWLJJSQLYVDMU-BZORQXCASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to Dopamine transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen
Measurement: IC50 = 1.42 nM (pChEMBL 8.850000381469727)
Descriptors: MW 344.24, ALogP 2.7, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): CCN(CC)C1CC(c2ccc(Cl)c(Cl)c2)c2ccc(OC)cc21
InChIKey: FIJOQRLYVALYIU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [125I]RTI-55 from serotonin transporter of frozen rat caudate membranes
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 364.32, ALogP 5.92, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): CN[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(O)cc21
InChIKey: QAOIAICAGBDCEV-BLLLJJGKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Reuptake inhibitory activity against Serotonin transporter
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 308.21, ALogP 4.5, HBA 2, HBD 2, PSA 32.26, QED 0.86
Compound (SMILES): CC(/C=C/CC1(c2ccc3c(c2)C(C)(C)CCC3(C)C)CC1)=C\C(=O)O
InChIKey: PBTJHWPJNWIKLF-QCBIDBMXSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Transcriptional activation in CV-1 cells expressing mouse Retinoid X receptor RXR beta
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 352.52, ALogP 6.04, HBA 1, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): CC(/C=C/CC1(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)CC1)=C\C(=O)O
InChIKey: BGVPDBYBQCFFGN-KSWQMODOSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Transcriptional activation in CV-1 cells expressing mouse Retinoid X receptor RXR beta
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 354.53, ALogP 6.29, HBA 1, HBD 1, PSA 37.3, QED 0.5
Compound (SMILES): COC(=O)C1C(c2ccc(Cl)c(Cl)c2)CC2CCC1N2C
InChIKey: AMIHUYQKNJHXPT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the Serotonin transporter in rat midbrain by inhibition of 0.5 nM [3H]-paroxetine binding
Measurement: IC50 = 3.13 nM (pChEMBL 8.5)
Descriptors: MW 328.24, ALogP 3.73, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): Cc1cccc(/C=C/c2ccccc2)n1
InChIKey: SISOFUCTXZKSOQ-ZHACJKMWSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Compound was tested for its agonist activity against Ser165 and Thr188 (Metabotropic glutamate receptor 1) receptor.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 195.26, ALogP 3.56, HBA 1, HBD 0, PSA 12.89, QED 0.71
Compound (SMILES): COC(=O)C1=C(c2ccc3ccccc3c2)CC2CCC1N2C
InChIKey: PNEHBGJVHOWVCT-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Tested for the binding affinity towards Norepinephrine transporter in rat cerebral cortex by displacing [3H]nisoxetine radioligand
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 307.39, ALogP 3.63, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O
InChIKey: LSQZJLSUYDQPKJ-NJBDSQKTSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human NR3C1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.41, ALogP 0.02, HBA 6, HBD 4, PSA 132.96, QED 0.55
Compound (SMILES): CCOC(=O)C12CC1/C(=N\O)c1ccccc1O2
InChIKey: FXCTZFMSAHZQTR-KAMYIIQDSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist potency against cloned human Metabotropic glutamate receptor 4 (mGluR-4)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 247.25, ALogP 1.58, HBA 5, HBD 1, PSA 68.12, QED 0.49
Compound (SMILES): O=C(O)c1ccc(C(=O)O)nc1
InChIKey: LVPMIMZXDYBCDF-UHFFFAOYSA-N
Target: Prolyl 4-hydroxylase subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13674
Assay: Inhibition of human human recombinant CP4H1 expressed in Escherichia coli Origami B(DE3) pre-incubated for 2 mins followed by alpha-ketoglutarate addition using dansylGlyProProGlyOEt substrate in Tris-HCl buffer at pH 7.8 at 30 degC by HPLC method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 167.12, ALogP 0.48, HBA 3, HBD 2, PSA 87.49, QED 0.67
Compound (SMILES): COc1ccccc1N1C(=O)Cc2ccccc2C1=O
InChIKey: XGAWVNADRTWTGY-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 49400 nM (pChEMBL 4.309999942779541)
Descriptors: MW 267.28, ALogP 2.42, HBA 3, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): CC(/C=C/CC1(c2ccc3c(c2)C(C)(C)CCC3(C)C)CCCC1)=C\C(=O)O
InChIKey: MVHCRCMICHWUMR-JUMSSORRSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Inhibition of [3H]-ATRA binding to human Retinoic acid receptor RAR beta
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 380.57, ALogP 6.82, HBA 1, HBD 1, PSA 37.3, QED 0.45
Compound (SMILES): CC(/C=C/CC1(c2cc3c(cc2C)C(C)(C)CCC3(C)C)CC1)=C\C(=O)O
InChIKey: QCNVQJSKAXKQEF-ZFKNLEDPSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Agonistic activity against Retinoic acid receptor RAR beta in CV-1 cells
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 366.55, ALogP 6.35, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): NC1=NCCSCC1
InChIKey: VXILVSMPTBRDEC-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory concentration against Neuronal nitric oxide synthase
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 130.22, ALogP 0.48, HBA 3, HBD 1, PSA 38.38, QED 0.52
Compound (SMILES): Nc1ccc(N)c2c1C(=O)c1ccccc1C2=O
InChIKey: FBMQNRKSAWNXBT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 238.25, ALogP 1.63, HBA 4, HBD 2, PSA 86.18, QED 0.58
Compound (SMILES): OCC12OC(Nc3ccccc3)=NC1C(O)C(O)C2O
InChIKey: PSFQMRKUJZUIRS-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibitory activity was determined against almonds Beta-glucosidase
Measurement: IC50 = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 280.28, ALogP -1.32, HBA 7, HBD 5, PSA 114.54, QED 0.46
Compound (SMILES): O=C(Nc1nccs1)c1ccccn1
InChIKey: VBKFWWCJLMRGEK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 205.24, ALogP 1.79, HBA 4, HBD 1, PSA 54.88, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccnc1C(=O)Nc1nccs1
InChIKey: QBMYJIFXSXKPFS-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1 in presence of Co2+
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 320.37, ALogP 3.14, HBA 6, HBD 2, PSA 93.21, QED 0.91
Compound (SMILES): OC(Cc1ccc(Br)cc1)CN1CCC(c2ccccc2)CC1
InChIKey: JWLITFDJHOZOEK-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Binding to vesicular acetylcholine transporter of torpedo synaptic vesicles
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 374.32, ALogP 4.23, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O
InChIKey: AQXYVFBSOOBBQV-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 239.23, ALogP 1.75, HBA 4, HBD 2, PSA 80.39, QED 0.46
Compound (SMILES): NC1(C(=O)O)CCc2cc(C(=O)O)ccc21
InChIKey: LSTPKMWNRWCNLS-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 221.21, ALogP 0.57, HBA 3, HBD 3, PSA 100.62, QED 0.68
Compound (SMILES): OC1C(O)C2N=C(Nc3ccccc3)OC2C1O
InChIKey: KKMTTWOORXFHAR-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibitory activity was determined against almonds Beta-glucosidase
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 250.25, ALogP -0.68, HBA 6, HBD 4, PSA 94.31, QED 0.53
Compound (SMILES): N[C@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O
InChIKey: VLZBRVJVCCNPRJ-KPHUOKFYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist potency against cloned human Metabotropic glutamate receptor 4 (mGluR-4)
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 353.37, ALogP 2.82, HBA 4, HBD 3, PSA 109.85, QED 0.76
Compound (SMILES): Cc1cc(C)cc(OCC(=O)N(c2ccc(Cl)c(Cl)c2)C2CCNCC2)c1
InChIKey: PNZBIKULWBRCFZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Negative logarithm causing 50% receptor occupancy against serotonin transporter
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 407.34, ALogP 4.77, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): N[C@@]1(C(=O)O)CSC2C1[C@H]2C(=O)O
InChIKey: QBHIOYZCUZBIEN-RSWQVWFLSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Agonist potency against cloned metabotropic glutamate receptor 5
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 203.22, ALogP -0.79, HBA 4, HBD 3, PSA 100.62, QED 0.54
Compound (SMILES): Cc1ccc(O)c(/N=N/c2ccccc2)n1
InChIKey: LOCPVWIREQIGNQ-CCEZHUSRSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Antagonist potency against cloned Metabotropic glutamate receptor 2
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 213.24, ALogP 3.51, HBA 4, HBD 1, PSA 57.84, QED 0.78
Compound (SMILES): O=C1CCc2c(ccc3ccccc23)O1
InChIKey: ISFPDBUKMJDAJH-UHFFFAOYSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9XYC7
Assay: Inhibition of Plasmodium falciparum HDAC1 expressed in Drosophila melanogaster S2 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 198.22, ALogP 2.69, HBA 2, HBD 0, PSA 26.3, QED 0.48
Compound (SMILES): CC(/C=C/CC1(c2cc(C(C)(C)C)cc3c2CCC3(C)C)CC1)=C\C(=O)O
InChIKey: WFMNSSJQXRDLTP-ZFKNLEDPSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Inhibition of [3H]-ATRA binding to human Retinoic acid receptor RAR beta
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 366.55, ALogP 6.22, HBA 1, HBD 1, PSA 37.3, QED 0.5
Compound (SMILES): O=C1Cc2ccccc2C(=O)N1c1ccccc1
InChIKey: QIUJEIYANWQBLO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 237.26, ALogP 2.42, HBA 2, HBD 0, PSA 37.38, QED 0.71
Compound (SMILES): NC1=NCCOCC1
InChIKey: IJBIVIJNRYYPRZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory concentration against Endothelial nitric oxide synthase
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 114.15, ALogP -0.24, HBA 3, HBD 1, PSA 47.61, QED 0.47
Compound (SMILES): COc1ccc(-c2ccc3c(c2)NC(=O)/C3=C\c2cc3c([nH]2)CCCC3)cc1
InChIKey: DPKWEIZIBQDTFF-STZFKDTASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Evaluated for inhibitory activity towards tyrosine kinase Epidermal growth factor receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.45, ALogP 5.06, HBA 2, HBD 2, PSA 54.12, QED 0.63
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)NC(=O)/C2=C\c1cc2c([nH]1)CCCC2
InChIKey: PFORQVNUDXKNNV-ZHZULCJRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Evaluated for inhibitory activity towards tyrosine kinase Epidermal growth factor receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.45, ALogP 5.06, HBA 2, HBD 2, PSA 54.12, QED 0.63
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)N(C)C)=C(C)N1
InChIKey: SNLNBLRAKFOCGE-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity determined by displacement of [3H]rauwolscine from alpha-2B adrenergic receptor
Measurement: Ki = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 621.78, ALogP 5.51, HBA 6, HBD 2, PSA 107.82, QED 0.18
Compound (SMILES): CNC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc2c(c1)OCO2
InChIKey: GJSIQLZDGMIVKC-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity determined by displacement of [3H]rauwolscine from alpha-2B adrenergic receptor
Measurement: Ki = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 606.77, ALogP 4.98, HBA 6, HBD 3, PSA 91.93, QED 0.3
Compound (SMILES): CC1=C(C(N)=O)C(c2ccc3c(c2)OCO3)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(C)N1
InChIKey: MWOOWQMUFWOYRV-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity determined by displacement of [3H]rauwolscine from alpha-2B adrenergic receptor
Measurement: Ki = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 592.74, ALogP 4.72, HBA 6, HBD 3, PSA 105.92, QED 0.31
Compound (SMILES): CS(=O)(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: IGSPGKUFVFMXQE-LJWNLINESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor (hMC4R)
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 721.85, ALogP -1.17, HBA 8, HBD 9, PSA 285.43, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C(O)Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: XVPBPJWOKGRCPR-TUJDOMBOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor (hMC4R)
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 791.91, ALogP 0.21, HBA 8, HBD 11, PSA 286.09, QED 0.03
Compound (SMILES): NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1c[nH]cn1
InChIKey: OVIZBCMXCJAPHP-MNUOIFNESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor (hMC4R)
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 643.75, ALogP -0.76, HBA 7, HBD 9, PSA 265.28, QED 0.04
Compound (SMILES): CCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: RLWOSGQNOKLOKP-DZUOILHNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor (hMC4R)
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 699.82, ALogP -0.19, HBA 7, HBD 9, PSA 268.36, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CCC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: YDQIBTSSHWCIEQ-OHBKMZHCSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity for human melanocortin 5 receptor (hMC5R) expressed in HEK293 cells
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 853.99, ALogP -0.83, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): NC(CP(=O)(O)O)C(=O)O
InChIKey: LBTABPSJONFLPO-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1707, 1708 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 169.07, ALogP -1.42, HBA 3, HBD 4, PSA 120.85, QED 0.38
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C1CC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: PEOUPURBSIPXLE-KRCBVYEFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor (hMC4R)
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 711.83, ALogP 0.02, HBA 7, HBD 10, PSA 265.86, QED 0.04
Compound (SMILES): CC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: SCZDZQFTMOOIDO-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity determined by displacement of [3H]rauwolscine from alpha-2B adrenergic receptor
Measurement: Ki = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 592.74, ALogP 6.01, HBA 6, HBD 2, PSA 104.58, QED 0.17
Compound (SMILES): C=CCn1c(=O)c2c(nc(-c3ccc(S(=O)(=O)O)cc3)n2C)n(C)c1=O
InChIKey: CDMZOKMMANFJMU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 376.39, ALogP 0.53, HBA 8, HBD 1, PSA 116.19, QED 0.52
Compound (SMILES): Cc1onc(O)c1CC[C@H](N)C(=O)O
InChIKey: NZDIZJGEDFARSV-LURJTMIESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 200.19, ALogP 0.03, HBA 5, HBD 3, PSA 109.58, QED 0.63