lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C(=O)c1cccc(Cl)c1)N(C)C(C)(C)C
InChIKey: BJLKZFUZNNATGZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 253.77, ALogP 3.64, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CC(C(=O)c1cccc(Cl)c1)N(C)C
InChIKey: UYZAXUWVJGHEFL-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 211.69, ALogP 2.47, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): CCCC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIKey: PREYWAJYVTVVPE-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 267.8, ALogP 4.08, HBA 2, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1cccs1
InChIKey: JBABGZDZOMSKLX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta4 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 211.33, ALogP 2.71, HBA 3, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)C(C)NC(C)(C)C)cc1Cl
InChIKey: ABPSWEJOHYDZDP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta4 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 253.77, ALogP 3.61, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): Cc1cc(C(=O)C(C)NC(C)(C)C)ccc1Br
InChIKey: PFEJBPNFLAFPKN-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 298.22, ALogP 3.72, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): CCC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIKey: PGTPXIBBHIHMQS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta4 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 253.77, ALogP 3.69, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CCCC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIKey: PREYWAJYVTVVPE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta4 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 267.8, ALogP 4.08, HBA 2, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): Nc1ccc(O)c2ccccc12
InChIKey: ABJQKDJOYSQVFX-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 (395 to 489 residues) co-expressed in baculovirus infected sf9 cells using Boc-Lys(epsioln-Ac)-AMC as substrate after 90 mins by fluorescence assay
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 159.19, ALogP 2.13, HBA 2, HBD 2, PSA 46.25, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)C(C)NC(C)(C)C)cc1Cl
InChIKey: ABPSWEJOHYDZDP-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 253.77, ALogP 3.61, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): Cc1cc(C(=O)C(C)NC(C)(C)C)ccc1Br
InChIKey: PFEJBPNFLAFPKN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta4 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 298.22, ALogP 3.72, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): CCC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIKey: PGTPXIBBHIHMQS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 253.77, ALogP 3.69, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CCCC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIKey: PREYWAJYVTVVPE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 267.8, ALogP 4.08, HBA 2, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): Cc1ccc(C(=O)C(C)NC(C)(C)C)cc1Cl
InChIKey: ABPSWEJOHYDZDP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 253.77, ALogP 3.61, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): Cc1cc(C(=O)C(C)NC(C)(C)C)ccc1Br
InChIKey: PFEJBPNFLAFPKN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 298.22, ALogP 3.72, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): CC(NC1CCCC1)C(=O)c1cccc(Cl)c1
InChIKey: RPHSTODYKZLNFU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 251.76, ALogP 3.44, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CC(NC1CCCC1)C(=O)c1cccc(Cl)c1
InChIKey: RPHSTODYKZLNFU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta4 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 251.76, ALogP 3.44, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CC(NC1CCCC1)C(=O)c1cccc(Cl)c1
InChIKey: RPHSTODYKZLNFU-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 251.76, ALogP 3.44, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1
InChIKey: OAVGBZOFDPFGPJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/cyclin A
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 438.49, ALogP 2.43, HBA 6, HBD 2, PSA 94.22, QED 0.48
Compound (SMILES): C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O
InChIKey: LTMHDMANZUZIPE-PUGKRICDSA-N
Target: Sodium/potassium-transporting ATPase subunit alpha-2/alpha-3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P06686
Assay: Inhibition of Wistar rat brain Na(+)/K(+) ATPase alpha-2/3 assessed as amount of Pi release after 1 hr by colorimetric method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 780.95, ALogP 2.22, HBA 14, HBD 6, PSA 203.06, QED 0.16
Compound (SMILES): C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O
InChIKey: LTMHDMANZUZIPE-PUGKRICDSA-N
Target: N+/K+ ATPase alpha-4/beta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q64541
Assay: Inhibition of recombinant rat Na+/K+-ATPase alpha4/beta1 expressed in baculovirus infected insect Sf9 cell membranes using [gamma-32P]ATP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of Na+, K+ and Mg2+ by liquid scintillation counting
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 780.95, ALogP 2.22, HBA 14, HBD 6, PSA 203.06, QED 0.16
Compound (SMILES): CC(C(=O)c1cccc(Cl)c1)N(C)C(C)(C)C
InChIKey: BJLKZFUZNNATGZ-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 253.77, ALogP 3.64, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1cccs1
InChIKey: JBABGZDZOMSKLX-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 211.33, ALogP 2.71, HBA 3, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1cccc(F)c1
InChIKey: CCGVLNAUEKVICK-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 223.29, ALogP 2.79, HBA 2, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1ccc(F)c(F)c1
InChIKey: JRPWUGPYWRJACU-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 241.28, ALogP 2.92, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CCC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIKey: PGTPXIBBHIHMQS-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 253.77, ALogP 3.69, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CC(C(=O)c1cccc(Cl)c1)N(C)C
InChIKey: UYZAXUWVJGHEFL-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 211.69, ALogP 2.47, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): CCCC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIKey: PREYWAJYVTVVPE-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 267.8, ALogP 4.08, HBA 2, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): Cc1cc(C(=O)C(C)NC(C)(C)C)ccc1Br
InChIKey: PFEJBPNFLAFPKN-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 298.22, ALogP 3.72, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): Cc1ccc(C(=O)C(C)NC(C)(C)C)cc1Cl
InChIKey: ABPSWEJOHYDZDP-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 253.77, ALogP 3.61, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CC(NC1CCCC1)C(=O)c1cccc(Cl)c1
InChIKey: RPHSTODYKZLNFU-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 251.76, ALogP 3.44, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1
InChIKey: OAVGBZOFDPFGPJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 438.49, ALogP 2.43, HBA 6, HBD 2, PSA 94.22, QED 0.48
Compound (SMILES): CC(C(=O)c1cccc(Cl)c1)N(C)C(C)(C)C
InChIKey: BJLKZFUZNNATGZ-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 253.77, ALogP 3.64, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1cccs1
InChIKey: JBABGZDZOMSKLX-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 211.33, ALogP 2.71, HBA 3, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1cccc(F)c1
InChIKey: CCGVLNAUEKVICK-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 223.29, ALogP 2.79, HBA 2, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1ccc(F)c(F)c1
InChIKey: JRPWUGPYWRJACU-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 241.28, ALogP 2.92, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CCC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIKey: PGTPXIBBHIHMQS-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 253.77, ALogP 3.69, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CC(C(=O)c1cccc(Cl)c1)N(C)C
InChIKey: UYZAXUWVJGHEFL-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 211.69, ALogP 2.47, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): CCCC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIKey: PREYWAJYVTVVPE-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 267.8, ALogP 4.08, HBA 2, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): Cc1cc(C(=O)C(C)NC(C)(C)C)ccc1Br
InChIKey: PFEJBPNFLAFPKN-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 298.22, ALogP 3.72, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): Cc1ccc(C(=O)C(C)NC(C)(C)C)cc1Cl
InChIKey: ABPSWEJOHYDZDP-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 253.77, ALogP 3.61, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CC(NC1CCCC1)C(=O)c1cccc(Cl)c1
InChIKey: RPHSTODYKZLNFU-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 251.76, ALogP 3.44, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@@H]2COP(=O)([O-])O[C@H]2[C@H]1O.[Na+]
InChIKey: DMRMZQATXPQOTP-GWTDSMLYSA-M
Target: CNGA2/CNGA4/CNGB1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q64359
Assay: Activation of recombinant rat CNGA2/CNGA4/CNGB1b heterotetramer expressed in Xenopus laevis oocyte assessed as increase in current amplitude by patch-clamp electrophysiology method
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 408.11, ALogP -0.05, HBA 10, HBD 3, PSA 154.84, QED 0.43
Compound (SMILES): CCc1c(C(=O)OC)ncc2[nH]c3cc(OC)c(OC)cc3c12
InChIKey: GADIKQPUNWAMEB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-1-beta-3-gamma-2 subunits
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 314.34, ALogP 3.08, HBA 5, HBD 1, PSA 73.44, QED 0.75
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C(=O)OC(C)(C)C)cc2)Cc2ccccc2)c1
InChIKey: UNCKCLWHKSWYEP-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 564.71, ALogP 4.01, HBA 9, HBD 0, PSA 102.56, QED 0.25
Compound (SMILES): C#CCN(CCN(Cc1cncn1C)c1ccc(C#N)cc1)S(=O)(=O)c1cn(C)cn1
InChIKey: FEWCTUIQBCNFCH-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.53, ALogP 1.36, HBA 8, HBD 0, PSA 100.05, QED 0.47
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C(=O)O)cc2)Cc2ccccc2)c1
InChIKey: HWCJBTBFGJPZTR-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.6, ALogP 2.75, HBA 8, HBD 1, PSA 113.56, QED 0.33
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C(N)=O)cc2)Cc2ccccc2)c1
InChIKey: AFBKWAHCXYIFKZ-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.62, ALogP 2.15, HBA 8, HBD 1, PSA 119.35, QED 0.33
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(-c3ccccc3)cc2)Cc2ccccc2)c1
InChIKey: QDCOBOSWJOHAMN-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 540.69, ALogP 4.72, HBA 7, HBD 0, PSA 76.26, QED 0.24
Compound (SMILES): N=C(N)NCc1cn(CC(=O)N(CC(=O)O)c2ccccc2)nn1
InChIKey: QZIJBVONLSTMRV-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alphaVbeta5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.34, ALogP -0.62, HBA 6, HBD 4, PSA 150.22, QED 0.39
Compound (SMILES): N=C(N)NCCc1cn(CC(=O)N(CC(=O)O)c2ccccc2)nn1
InChIKey: MTOBNWXWFYFRLY-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alphaVbeta5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.36, ALogP -0.58, HBA 6, HBD 4, PSA 150.22, QED 0.37
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)nc2)CC2CCN(c3ncccn3)CC2)c1
InChIKey: VJMJXVYTFCZQCG-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 575.7, ALogP 1.82, HBA 12, HBD 0, PSA 141.96, QED 0.26
Compound (SMILES): N=C(N)NCCCc1cn(CC(=O)N(CC(=O)O)c2ccccc2)nn1
InChIKey: MVUIXUPFBQSSTE-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alphaVbeta5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.39, ALogP -0.19, HBA 6, HBD 4, PSA 150.22, QED 0.28
Compound (SMILES): N=C(N)N1CCN(CCc2cn(CC(=O)N(CC(=O)O)c3ccccc3)nn2)CC1
InChIKey: PKSRFXQGEIXYJJ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alphaVbeta5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.47, ALogP -0.55, HBA 7, HBD 3, PSA 144.67, QED 0.39
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccoc2)c1
InChIKey: KPXJXSTWTXEDPF-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 479.57, ALogP 2.52, HBA 9, HBD 0, PSA 113.19, QED 0.34
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cn2)CC2CCN(c3ncccn3)CC2)c1
InChIKey: SXWDRMHUELMYKC-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 575.7, ALogP 1.82, HBA 12, HBD 0, PSA 141.96, QED 0.26
Compound (SMILES): N=C(N)NCc1cn(CC(=O)N[C@H](C(=O)O)c2ccccc2)nn1
InChIKey: JHIRRNVEVAWYEG-LBPRGKRZSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alphaVbeta5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.34, ALogP -0.8, HBA 6, HBD 5, PSA 159.01, QED 0.33
Compound (SMILES): N=C(N)NCCc1cn(CC(=O)N[C@H](C(=O)O)c2ccccc2)nn1
InChIKey: DNENLTQUXFRGJA-ZDUSSCGKSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alphaVbeta5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.36, ALogP -0.75, HBA 6, HBD 5, PSA 159.01, QED 0.31
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccco2)c1
InChIKey: IVBOJRZWKLEJOD-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 479.57, ALogP 2.52, HBA 9, HBD 0, PSA 113.19, QED 0.34
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ncc(C#N)cn2)CC2CCN(c3ncccn3)CC2)c1
InChIKey: YRGQRSILXPSFII-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 576.69, ALogP 1.22, HBA 13, HBD 0, PSA 154.85, QED 0.25
Compound (SMILES): N=C(N)NCCCc1cn(CC(=O)N[C@H](C(=O)O)c2ccccc2)nn1
InChIKey: AEKLXAWPQXZUFR-AWEZNQCLSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alphaVbeta5
Measurement: IC50 = 46300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 359.39, ALogP -0.36, HBA 6, HBD 5, PSA 159.01, QED 0.23
Compound (SMILES): N=C(N)NCc1cn(CC(=O)N[C@@H](C(=O)O)c2ccccc2)nn1
InChIKey: JHIRRNVEVAWYEG-GFCCVEGCSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alphaVbeta5
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 331.34, ALogP -0.8, HBA 6, HBD 5, PSA 159.01, QED 0.33
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2cccs2)c1
InChIKey: CFKWNWJPVJJOAQ-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 495.63, ALogP 2.98, HBA 9, HBD 0, PSA 100.05, QED 0.34
Compound (SMILES): Cc1noc(C)c1CN(CCN(Cc1cncn1C)c1ccc(C#N)cc1)S(=O)(=O)c1cn(C)cn1
InChIKey: HQWLZUYBBMUNJC-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 508.61, ALogP 2.53, HBA 10, HBD 0, PSA 126.08, QED 0.32
Compound (SMILES): N=C(N)NCCc1cn(CC(=O)N[C@@H](C(=O)O)c2ccccc2)nn1
InChIKey: DNENLTQUXFRGJA-CYBMUJFWSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alphaVbeta5
Measurement: IC50 = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 345.36, ALogP -0.75, HBA 6, HBD 5, PSA 159.01, QED 0.31
Compound (SMILES): N=C(N)NCCCc1cn(CC(=O)N[C@@H](C(=O)O)c2ccccc2)nn1
InChIKey: AEKLXAWPQXZUFR-CQSZACIVSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alphaVbeta5
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 359.39, ALogP -0.36, HBA 6, HBD 5, PSA 159.01, QED 0.23
Compound (SMILES): Cc1nc(C)c(CN(CCN(Cc2cncn2C)c2ccc(C#N)cc2)S(=O)(=O)c2cn(C)cn2)s1
InChIKey: LKYOQEIVVIUESZ-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.68, ALogP 3, HBA 10, HBD 0, PSA 112.94, QED 0.31
Compound (SMILES): Cc1c(CN(CCN(Cc2cncn2C)c2ccc(C#N)cc2)S(=O)(=O)c2cn(C)cn2)cnn1C
InChIKey: KEGHPGKHVUQAID-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.62, ALogP 1.96, HBA 10, HBD 0, PSA 117.87, QED 0.32
Compound (SMILES): N=C(N)N1CCN(Cc2cn(CC(=O)N[C@H](C(=O)O)c3ccccc3)nn2)CC1
InChIKey: MVZWLFHVMJCBJC-INIZCTEOSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alphaVbeta5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.44, ALogP -0.77, HBA 7, HBD 4, PSA 153.46, QED 0.35
Compound (SMILES): N=C(N)N1CCN(CCc2cn(CC(=O)N[C@H](C(=O)O)c3ccccc3)nn2)CC1
InChIKey: NBEPHJTXONMPGQ-KRWDZBQOSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alphaVbeta5
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 414.47, ALogP -0.73, HBA 7, HBD 4, PSA 153.46, QED 0.33
Compound (SMILES): N=C(N)N1CCN(Cc2cn(CC(=O)N[C@@H](C(=O)O)c3ccccc3)nn2)CC1
InChIKey: MVZWLFHVMJCBJC-MRXNPFEDSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alphaVbeta5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.44, ALogP -0.77, HBA 7, HBD 4, PSA 153.46, QED 0.35
Compound (SMILES): N=C(N)N1CCN(CCc2cn(CC(=O)N[C@@H](C(=O)O)c3ccccc3)nn2)CC1
InChIKey: NBEPHJTXONMPGQ-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alphaVbeta5
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 414.47, ALogP -0.73, HBA 7, HBD 4, PSA 153.46, QED 0.33
Compound (SMILES): Cn1cncc1CN(CCN(CC1CCCCC1)S(=O)(=O)c1ccccn1)c1ccc(C#N)cc1
InChIKey: NZQKBSXOPCGJGL-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 492.65, ALogP 3.96, HBA 7, HBD 0, PSA 95.12, QED 0.43
Compound (SMILES): Cn1cncc1CN(CCN(CC1CCCCC1)S(=O)(=O)c1ccccn1)c1ccc(C#N)cc1F
InChIKey: BXNRVJLIEMQDOL-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 510.64, ALogP 4.1, HBA 7, HBD 0, PSA 95.12, QED 0.41
Compound (SMILES): Cn1cncc1CN(CCN(CC1CCCCC1)S(=O)(=O)c1ccccn1)c1ccc(C#N)cn1
InChIKey: OAFSUCMIFLKJKF-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 493.64, ALogP 3.36, HBA 8, HBD 0, PSA 108.01, QED 0.43
Compound (SMILES): Cl.c1ncc(N2CCCCC2)cc1OC[C@@H]1CCCN1
InChIKey: IDOUZEYJBFUWIZ-ZOWNYOTGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat nAChR alpha4beta2
Measurement: Ki = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 261.37, ALogP 2.2, HBA 4, HBD 1, PSA 37.39, QED 0.9
Compound (SMILES): CN1CCC[C@H]1COc1cncc(N2CCCCC2)c1.Cl
InChIKey: HZVQTRYEIOBEDK-UQKRIMTDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat nAChR alpha4beta2
Measurement: Ki = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 275.4, ALogP 2.54, HBA 4, HBD 0, PSA 28.6, QED 0.84
Compound (SMILES): CN1CC[C@H]1COc1cncc(N2CCCCC2)c1.Cl
InChIKey: CEMOSJJEJIRTLD-ZOWNYOTGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat nAChR alpha4beta2
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 261.37, ALogP 2.15, HBA 4, HBD 0, PSA 28.6, QED 0.83
Compound (SMILES): Cl.c1ncc(N2CCOCC2)cc1OC[C@@H]1CCCN1
InChIKey: NZEPETANRKGSQU-YDALLXLXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat nAChR alpha4beta2
Measurement: Ki = 54.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 263.34, ALogP 1.05, HBA 5, HBD 1, PSA 46.62, QED 0.88
Compound (SMILES): Cl.c1ncc(N2CCSCC2)cc1OC[C@@H]1CCCN1
InChIKey: HHQDUSVIBSDCDN-YDALLXLXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Inactivation of nAChR alpha4beta2 in human SH-EP1 cells
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 279.41, ALogP 1.77, HBA 5, HBD 1, PSA 37.39, QED 0.91
Compound (SMILES): Cl.c1ncc(N2CCNCC2)cc1OC[C@@H]1CCCN1
InChIKey: RMDUFIUBSRNLAI-YDALLXLXSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat nAChR alpha2beta2
Measurement: Ki = 69.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 262.36, ALogP 0.62, HBA 5, HBD 2, PSA 49.42, QED 0.83
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)CC2CC2)c1
InChIKey: XFTBKQLGRGSQSM-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.57, ALogP 2.13, HBA 8, HBD 0, PSA 100.05, QED 0.47
Compound (SMILES): Cl.c1ccc2c(c1)CCN2c1cncc(OC[C@@H]2CCCN2)c1
InChIKey: VMFZGYJSWOVBAK-RSAXXLAASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat nAChR alpha4beta2
Measurement: Ki = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 295.39, ALogP 2.91, HBA 4, HBD 1, PSA 37.39, QED 0.94
Compound (SMILES): Cl.c1ccc2c(c1)CN(c1cncc(OC[C@@H]3CCCN3)c1)C2
InChIKey: JIMSLTDHRCUGSQ-NTISSMGPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Inactivation of nAChR alpha4beta2 in human SH-EP1 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.39, ALogP 2.73, HBA 4, HBD 1, PSA 37.39, QED 0.94
Compound (SMILES): Cl.c1ccc2c(c1)ccn2-c1cncc(OC[C@@H]2CCCN2)c1
InChIKey: JQCSLHYVXFUULS-RSAXXLAASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat nAChR alpha4beta2
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 293.37, ALogP 3.16, HBA 4, HBD 1, PSA 39.08, QED 0.8
Compound (SMILES): CCc1c(C(=O)OC)ncc2[nH]c3cc(OC)c(OC)cc3c12
InChIKey: GADIKQPUNWAMEB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-2-beta-3-gamma-2 subunits
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 314.34, ALogP 3.08, HBA 5, HBD 1, PSA 73.44, QED 0.75
Compound (SMILES): C#CCN(CCN(Cc1cncn1C)c1ccc(C#N)cc1)S(=O)(=O)c1cn(C)cn1
InChIKey: FEWCTUIQBCNFCH-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Inhibition of H-Ras farnesylation expressed in mouse NIH3T3 cells
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 437.53, ALogP 1.36, HBA 8, HBD 0, PSA 100.05, QED 0.47
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccoc2)c1
InChIKey: KPXJXSTWTXEDPF-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Inhibition of H-Ras farnesylation expressed in mouse NIH3T3 cells
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 479.57, ALogP 2.52, HBA 9, HBD 0, PSA 113.19, QED 0.34
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccco2)c1
InChIKey: IVBOJRZWKLEJOD-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Inhibition of H-Ras farnesylation expressed in mouse NIH3T3 cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 479.57, ALogP 2.52, HBA 9, HBD 0, PSA 113.19, QED 0.34
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2cccs2)c1
InChIKey: CFKWNWJPVJJOAQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Inhibition of H-Ras farnesylation expressed in mouse NIH3T3 cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 495.63, ALogP 2.98, HBA 9, HBD 0, PSA 100.05, QED 0.34
Compound (SMILES): Cc1noc(C)c1CN(CCN(Cc1cncn1C)c1ccc(C#N)cc1)S(=O)(=O)c1cn(C)cn1
InChIKey: HQWLZUYBBMUNJC-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Inhibition of H-Ras farnesylation expressed in mouse NIH3T3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.61, ALogP 2.53, HBA 10, HBD 0, PSA 126.08, QED 0.32
Compound (SMILES): Cc1nc(C)c(CN(CCN(Cc2cncn2C)c2ccc(C#N)cc2)S(=O)(=O)c2cn(C)cn2)s1
InChIKey: LKYOQEIVVIUESZ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Inhibition of H-Ras farnesylation expressed in mouse NIH3T3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.68, ALogP 3, HBA 10, HBD 0, PSA 112.94, QED 0.31
Compound (SMILES): Cn1cncc1CN(CCN(CC1CCCCC1)S(=O)(=O)c1ccccn1)c1ccc(C#N)cc1
InChIKey: NZQKBSXOPCGJGL-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Inhibition of H-Ras farnesylation expressed in mouse NIH3T3 cells
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 492.65, ALogP 3.96, HBA 7, HBD 0, PSA 95.12, QED 0.43
Compound (SMILES): Cn1cncc1CN(CCN(CC1CCCCC1)S(=O)(=O)c1ccccn1)c1ccc(C#N)cc1F
InChIKey: BXNRVJLIEMQDOL-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Inhibition of H-Ras farnesylation expressed in mouse NIH3T3 cells
Measurement: IC50 = 88.7 nM (pChEMBL 7.050000190734863)
Descriptors: MW 510.64, ALogP 4.1, HBA 7, HBD 0, PSA 95.12, QED 0.41
Compound (SMILES): Cn1cncc1CN(CCN(CC1CCCCC1)S(=O)(=O)c1ccccn1)c1ccc(C#N)cn1
InChIKey: OAFSUCMIFLKJKF-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Inhibition of H-Ras farnesylation expressed in mouse NIH3T3 cells
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 493.64, ALogP 3.36, HBA 8, HBD 0, PSA 108.01, QED 0.43
Compound (SMILES): Cl.c1ncc(N2CCCCC2)cc1OC[C@@H]1CCCN1
InChIKey: IDOUZEYJBFUWIZ-ZOWNYOTGSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat nAChR alpha2beta2
Measurement: Ki = 38.3 nM (pChEMBL 7.420000076293945)
Descriptors: MW 261.37, ALogP 2.2, HBA 4, HBD 1, PSA 37.39, QED 0.9
Compound (SMILES): CN1CCC[C@H]1COc1cncc(N2CCCCC2)c1.Cl
InChIKey: HZVQTRYEIOBEDK-UQKRIMTDSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat nAChR alpha2beta2
Measurement: Ki = 81.9 nM (pChEMBL 7.090000152587891)
Descriptors: MW 275.4, ALogP 2.54, HBA 4, HBD 0, PSA 28.6, QED 0.84
Compound (SMILES): CN1CC[C@H]1COc1cncc(N2CCCCC2)c1.Cl
InChIKey: CEMOSJJEJIRTLD-ZOWNYOTGSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat nAChR alpha2beta2
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 261.37, ALogP 2.15, HBA 4, HBD 0, PSA 28.6, QED 0.83
Compound (SMILES): Cl.c1ncc(N2CCOCC2)cc1OC[C@@H]1CCCN1
InChIKey: NZEPETANRKGSQU-YDALLXLXSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat nAChR alpha2beta2
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 263.34, ALogP 1.05, HBA 5, HBD 1, PSA 46.62, QED 0.88
Compound (SMILES): Cl.c1ncc(N2CCSCC2)cc1OC[C@@H]1CCCN1
InChIKey: HHQDUSVIBSDCDN-YDALLXLXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat nAChR alpha4beta2
Measurement: Ki = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 279.41, ALogP 1.77, HBA 5, HBD 1, PSA 37.39, QED 0.91
Compound (SMILES): Cl.c1ncc(N2CCNCC2)cc1OC[C@@H]1CCCN1
InChIKey: RMDUFIUBSRNLAI-YDALLXLXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Inactivation of nAChR alpha4beta2 in human SH-EP1 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 262.36, ALogP 0.62, HBA 5, HBD 2, PSA 49.42, QED 0.83
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)CC2CC2)c1
InChIKey: XFTBKQLGRGSQSM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Inhibition of H-Ras farnesylation expressed in mouse NIH3T3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.57, ALogP 2.13, HBA 8, HBD 0, PSA 100.05, QED 0.47
Compound (SMILES): Cl.c1ccc2c(c1)CCN2c1cncc(OC[C@@H]2CCCN2)c1
InChIKey: VMFZGYJSWOVBAK-RSAXXLAASA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat nAChR alpha2beta2
Measurement: Ki = 57.9 nM (pChEMBL 7.239999771118164)
Descriptors: MW 295.39, ALogP 2.91, HBA 4, HBD 1, PSA 37.39, QED 0.94
Compound (SMILES): Cl.c1ccc2c(c1)CN(c1cncc(OC[C@@H]3CCCN3)c1)C2
InChIKey: JIMSLTDHRCUGSQ-NTISSMGPSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat nAChR alpha2beta2
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 295.39, ALogP 2.73, HBA 4, HBD 1, PSA 37.39, QED 0.94
Compound (SMILES): Cl.c1ccc2c(c1)ccn2-c1cncc(OC[C@@H]2CCCN2)c1
InChIKey: JQCSLHYVXFUULS-RSAXXLAASA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat nAChR alpha2beta2
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 293.37, ALogP 3.16, HBA 4, HBD 1, PSA 39.08, QED 0.8
Compound (SMILES): CCc1c(C(=O)OC)ncc2[nH]c3cc(OC)c(OC)cc3c12
InChIKey: GADIKQPUNWAMEB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-3-beta-3-gamma-2 subunits
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 314.34, ALogP 3.08, HBA 5, HBD 1, PSA 73.44, QED 0.75
Compound (SMILES): COc1c(N2CC[C@@H](C(C)(C)N)C2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12
InChIKey: CECJUHKZSOSOJJ-SNVBAGLBSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of wild-type Staphylococcus aureus DNA gyrase assessed as inhibition of supercoiling of pBR322 DNA after 60 min by gel electrophoresis assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 432.52, ALogP 2.95, HBA 7, HBD 2, PSA 93.35, QED 0.66
Compound (SMILES): C#CCN(CCN(Cc1cncn1C)c1ccc(C#N)cc1)S(=O)(=O)c1cn(C)cn1
InChIKey: FEWCTUIQBCNFCH-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type 1 (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Inhibition of Rap1A geranylgeranylation expressed in mouse NIH3T3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.53, ALogP 1.36, HBA 8, HBD 0, PSA 100.05, QED 0.47
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccoc2)c1
InChIKey: KPXJXSTWTXEDPF-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type 1 (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Inhibition of Rap1A geranylgeranylation expressed in mouse NIH3T3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.57, ALogP 2.52, HBA 9, HBD 0, PSA 113.19, QED 0.34