lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: FEBLZLNTKCEFIT-VSXGLTOVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 5382.3 nM (pChEMBL 5.269999980926514)
Descriptors: MW 452.49, ALogP 2.37, HBA 6, HBD 2, PSA 93.06, QED 0.67
Compound (SMILES): CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12
InChIKey: ABJKWBDEJIDSJZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.48, ALogP 5.77, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): Clc1ccc2c(N3CCN(CCCN4CCN(c5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1
InChIKey: UCRHFBCYFMIWHC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PGR 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 535.52, ALogP 5.42, HBA 6, HBD 0, PSA 38.74, QED 0.33
Compound (SMILES): NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GVSGUDGNTHCZHI-KQYNXXCUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against S277E human adenosine A2A receptor expressed in CHO cells using [3H]- ZM-241385
Measurement: Ki = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 266.26, ALogP -2.01, HBA 9, HBD 4, PSA 145.33, QED 0.49
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: TWLWIJNPUVZDOB-LSCFUAHRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Stimulation of [35S]GTP-gamma-S, against human adenosine A3 receptor
Measurement: EC50 = 5.16 nM (pChEMBL 8.289999961853027)
Descriptors: MW 483.27, ALogP 0.65, HBA 9, HBD 4, PSA 125.55, QED 0.39
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1csc(N)n1
InChIKey: DKOQGJHPHLTOJR-WHRDSVKCSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.59, ALogP -1.04, HBA 10, HBD 2, PSA 153.92, QED 0.21
Compound (SMILES): CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: FEBLZLNTKCEFIT-VSXGLTOVSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 452.49, ALogP 2.37, HBA 6, HBD 2, PSA 93.06, QED 0.67
Compound (SMILES): CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12
InChIKey: ABJKWBDEJIDSJZ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.48, ALogP 5.77, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): Clc1ccc2c(N3CCN(CCCN4CCN(c5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1
InChIKey: UCRHFBCYFMIWHC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PGR 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 535.52, ALogP 5.42, HBA 6, HBD 0, PSA 38.74, QED 0.33
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: TWLWIJNPUVZDOB-LSCFUAHRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Inhibitory activity at Adenosine A1 receptor by inhibition of [3H]CHA binding to bovine brain cortical membranes.
Measurement: Ki = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 483.27, ALogP 0.65, HBA 9, HBD 4, PSA 125.55, QED 0.39
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1csc(N)n1
InChIKey: DKOQGJHPHLTOJR-WHRDSVKCSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.59, ALogP -1.04, HBA 10, HBD 2, PSA 153.92, QED 0.21
Compound (SMILES): CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: FEBLZLNTKCEFIT-VSXGLTOVSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 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 452.49, ALogP 2.37, HBA 6, HBD 2, PSA 93.06, QED 0.67
Compound (SMILES): CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12
InChIKey: ABJKWBDEJIDSJZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.48, ALogP 5.77, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): Clc1ccc2c(N3CCN(CCCN4CCN(c5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1
InChIKey: UCRHFBCYFMIWHC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human NR1I2 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 535.52, ALogP 5.42, HBA 6, HBD 0, PSA 38.74, QED 0.33
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: TWLWIJNPUVZDOB-LSCFUAHRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibitory activity at Adenosine A2A receptor by inhibition of [3H]-CGS- 21680 binding to bovine striatal membranes.
Measurement: Ki = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 483.27, ALogP 0.65, HBA 9, HBD 4, PSA 125.55, QED 0.39
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1csc(N)n1
InChIKey: DKOQGJHPHLTOJR-WHRDSVKCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.59, ALogP -1.04, HBA 10, HBD 2, PSA 153.92, QED 0.21
Compound (SMILES): CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: FEBLZLNTKCEFIT-VSXGLTOVSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.49, ALogP 2.37, HBA 6, HBD 2, PSA 93.06, QED 0.67
Compound (SMILES): CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12
InChIKey: ABJKWBDEJIDSJZ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.48, ALogP 5.77, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): Clc1ccc2c(N3CCN(CCCN4CCN(c5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1
InChIKey: UCRHFBCYFMIWHC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human NR1I2 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 535.52, ALogP 5.42, HBA 6, HBD 0, PSA 38.74, QED 0.33
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: TWLWIJNPUVZDOB-LSCFUAHRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Inhibitory activity against Adenosine A3 receptor by inhibiting specific [3H](R)-PIA binding to rat testis membranes
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 483.27, ALogP 0.65, HBA 9, HBD 4, PSA 125.55, QED 0.39
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1csc(N)n1
InChIKey: DKOQGJHPHLTOJR-WHRDSVKCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.59, ALogP -1.04, HBA 10, HBD 2, PSA 153.92, QED 0.21
Compound (SMILES): CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: FEBLZLNTKCEFIT-VSXGLTOVSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A 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 452.49, ALogP 2.37, HBA 6, HBD 2, PSA 93.06, QED 0.67
Compound (SMILES): CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12
InChIKey: ABJKWBDEJIDSJZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.48, ALogP 5.77, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): Clc1ccc2c(N3CCN(CCCN4CCN(c5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1
InChIKey: UCRHFBCYFMIWHC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 535.52, ALogP 5.42, HBA 6, HBD 0, PSA 38.74, QED 0.33
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: TWLWIJNPUVZDOB-LSCFUAHRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Effect on forskolin-stimulated cyclic AMP production in intact chinese hamster ovary (CHO) cell expressing the human Adenosine A3 receptor
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 483.27, ALogP 0.65, HBA 9, HBD 4, PSA 125.55, QED 0.39
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1csc(N)n1
InChIKey: DKOQGJHPHLTOJR-WHRDSVKCSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.59, ALogP -1.04, HBA 10, HBD 2, PSA 153.92, QED 0.21
Compound (SMILES): CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: FEBLZLNTKCEFIT-VSXGLTOVSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.49, ALogP 2.37, HBA 6, HBD 2, PSA 93.06, QED 0.67
Compound (SMILES): CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12
InChIKey: ABJKWBDEJIDSJZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.48, ALogP 5.77, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): Clc1ccc2c(N3CCN(CCCN4CCN(c5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1
InChIKey: UCRHFBCYFMIWHC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 535.52, ALogP 5.42, HBA 6, HBD 0, PSA 38.74, QED 0.33
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: TWLWIJNPUVZDOB-LSCFUAHRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Affinity for human Adenosine A3 receptor expressed in CHO cell
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 483.27, ALogP 0.65, HBA 9, HBD 4, PSA 125.55, QED 0.39
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1csc(N)n1
InChIKey: DKOQGJHPHLTOJR-WHRDSVKCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.59, ALogP -1.04, HBA 10, HBD 2, PSA 153.92, QED 0.21
Compound (SMILES): CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: FEBLZLNTKCEFIT-VSXGLTOVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.49, ALogP 2.37, HBA 6, HBD 2, PSA 93.06, QED 0.67
Compound (SMILES): CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12
InChIKey: ABJKWBDEJIDSJZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.48, ALogP 5.77, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): Clc1ccc2c(N3CCN(CCCN4CCN(c5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1
InChIKey: UCRHFBCYFMIWHC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 535.52, ALogP 5.42, HBA 6, HBD 0, PSA 38.74, QED 0.33
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: TWLWIJNPUVZDOB-LSCFUAHRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human Adenosine A3 receptor wild type
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 483.27, ALogP 0.65, HBA 9, HBD 4, PSA 125.55, QED 0.39
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1csc(N)n1
InChIKey: DKOQGJHPHLTOJR-WHRDSVKCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.59, ALogP -1.04, HBA 10, HBD 2, PSA 153.92, QED 0.21
Compound (SMILES): CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: FEBLZLNTKCEFIT-VSXGLTOVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.49, ALogP 2.37, HBA 6, HBD 2, PSA 93.06, QED 0.67
Compound (SMILES): CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12
InChIKey: ABJKWBDEJIDSJZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.48, ALogP 5.77, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): Clc1ccc2c(N3CCN(CCCN4CCN(c5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1
InChIKey: UCRHFBCYFMIWHC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 535.52, ALogP 5.42, HBA 6, HBD 0, PSA 38.74, QED 0.33
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: TWLWIJNPUVZDOB-LSCFUAHRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards Adenosine A3 receptor (H95A mutant receptor)
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 483.27, ALogP 0.65, HBA 9, HBD 4, PSA 125.55, QED 0.39
Compound (SMILES): CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: FEBLZLNTKCEFIT-VSXGLTOVSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.49, ALogP 2.37, HBA 6, HBD 2, PSA 93.06, QED 0.67
Compound (SMILES): CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12
InChIKey: ABJKWBDEJIDSJZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.48, ALogP 5.77, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): Clc1ccc2c(N3CCN(CCCN4CCN(c5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1
InChIKey: UCRHFBCYFMIWHC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 535.52, ALogP 5.42, HBA 6, HBD 0, PSA 38.74, QED 0.33
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: TWLWIJNPUVZDOB-LSCFUAHRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards Adenosine A3 receptor (W243 A mutant receptor)
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 483.27, ALogP 0.65, HBA 9, HBD 4, PSA 125.55, QED 0.39
Compound (SMILES): COc1cc2cc(-c3ccc([N+](=O)[O-])cc3)cnc2cc1OC
InChIKey: FLEDIDSHIXDOQR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGF receptor phosphorylation; 0.07-0.15
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 310.31, ALogP 3.83, HBA 5, HBD 0, PSA 74.49, QED 0.54
Compound (SMILES): COc1cc2cc(-c3cccs3)cnc2cc1OC
InChIKey: DWCZKFGISHBMCE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGF receptor phosphorylation; 0.04-0.08
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 271.34, ALogP 3.98, HBA 4, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): NC(=O)N1CCC(CC(=O)N2CCC([C@@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1
InChIKey: DHMTURDWPRKSOA-VWLOTQADSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of Farnesyltransferase
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 638.83, ALogP 5.91, HBA 3, HBD 1, PSA 79.53, QED 0.45
Compound (SMILES): COc1ccc(-c2cnc3cc(OC)c(OC)cc3c2)cn1
InChIKey: NXAGIDNAFCDRSJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGF receptor phosphorylation; 0.008-0.07
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 296.33, ALogP 3.32, HBA 5, HBD 0, PSA 53.47, QED 0.74
Compound (SMILES): COc1cc2cc(-c3ccc(N(C)C)cc3)cnc2cc1OC
InChIKey: CQRNDJJPGHSMAP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of isolated human PDGF receptor phosphorylation
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 308.38, ALogP 3.99, HBA 4, HBD 0, PSA 34.59, QED 0.73
Compound (SMILES): Fc1cc2cc(-c3ccsc3)cnc2cc1F
InChIKey: RAEOQRGQVOSWAJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGF receptor phosphorylation; 2-4
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 247.27, ALogP 4.24, HBA 2, HBD 0, PSA 12.89, QED 0.63
Compound (SMILES): COc1ccc2cc(-c3ccsc3)cnc2c1
InChIKey: AOLUUEDZXBVWED-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGF receptor phosphorylation; 0.002-0.06
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 241.32, ALogP 3.97, HBA 3, HBD 0, PSA 22.12, QED 0.68
Compound (SMILES): COc1cc2cc(C3CCCC3)cnc2cc1OC
InChIKey: BYQWDMZNUPGMNG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGF receptor phosphorylation; 0.1-0.5
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 257.33, ALogP 3.91, HBA 3, HBD 0, PSA 31.35, QED 0.84
Compound (SMILES): COc1cc2cc(CCC3CCCCC3)cnc2cc1OC
InChIKey: HLKSYKUFDFBKPC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGF receptor phosphorylation; 0.3-0.5
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 299.41, ALogP 4.76, HBA 3, HBD 0, PSA 31.35, QED 0.8
Compound (SMILES): COc1ccc(CCc2cnc3cc(OC)c(OC)cc3c2)cc1
InChIKey: DAWSFOHWCHNTMA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGF receptor phosphorylation; 0.2-0.8
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 323.39, ALogP 4.05, HBA 4, HBD 0, PSA 40.58, QED 0.69
Compound (SMILES): COc1cc2cc(-c3ccc(O)cc3)cnc2cc1OC
InChIKey: GVQYSEHILFQSHO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGF receptor phosphorylation; 0.02-0.03
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 281.31, ALogP 3.62, HBA 4, HBD 1, PSA 51.58, QED 0.8
Compound (SMILES): Fc1ccc2cc(-c3ccsc3)cnc2c1
InChIKey: OQYVAKAMHRACJL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGF receptor phosphorylation; 0.004-0.025
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 229.28, ALogP 4.1, HBA 2, HBD 0, PSA 12.89, QED 0.61
Compound (SMILES): CN1CCC(CC(=O)N2CCN([C@H]3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)CC1
InChIKey: MMVLVRLMGLVJPZ-SANMLTNESA-N
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of rat Geranylgeranyl transferase (GGPT)
Measurement: IC50 > 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 531.93, ALogP 4.56, HBA 4, HBD 0, PSA 39.68, QED 0.58
Compound (SMILES): O=C(Cc1cc[n+]([O-])cc1)N1CCC(=C2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c32)CC1
InChIKey: YNTPLRZYABBXGF-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of Farnesyl protein transferase
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 603.74, ALogP 5.66, HBA 3, HBD 0, PSA 60.14, QED 0.28
Compound (SMILES): COc1ccc(-c2cnc3cc(OC)c(OC)cc3c2)c(OC)c1
InChIKey: KYLMCGRBWZLUFA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of isolated human PDGF receptor phosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 325.36, ALogP 3.94, HBA 5, HBD 0, PSA 49.81, QED 0.71
Compound (SMILES): Fc1cccc2ncc(-c3ccsc3)cc12
InChIKey: BEVNNTNJJJWQAK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of isolated human PDGF receptor phosphorylation
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 229.28, ALogP 4.1, HBA 2, HBD 0, PSA 12.89, QED 0.61
Compound (SMILES): COc1cc(OC)c2cc(-c3ccsc3)cnc2c1
InChIKey: OOSYGDRIWJDGFV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGF receptor phosphorylation; 0.025-0.03
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 271.34, ALogP 3.98, HBA 4, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): c1cc(-c2cnc3cc4c(cc3c2)OCO4)cs1
InChIKey: YSBLLMHIZDPXPM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGF receptor phosphorylation; 0.2-0.6
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 255.3, ALogP 3.69, HBA 4, HBD 0, PSA 31.35, QED 0.66
Compound (SMILES): COc1cc2cc(NCc3ccccc3)cnc2cc1OC
InChIKey: JDKRDQWKIJSKHE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGF receptor phosphorylation; 0.02-0.08
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 294.35, ALogP 3.86, HBA 4, HBD 1, PSA 43.38, QED 0.78
Compound (SMILES): Oc1cc2cc(-c3cccnc3)cnc2cc1O
InChIKey: QQQXEUOUDIWAIJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGF receptor phosphorylation; 6-10
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 238.25, ALogP 2.71, HBA 4, HBD 2, PSA 66.24, QED 0.64
Compound (SMILES): COc1cc2cc(C#CC3CCCCC3)cnc2cc1OC
InChIKey: MBQNQJQVMOFJOD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Concentration required to inhibit phosphorylation of isolated human PDGF receptor by 50%; 0.3-1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 295.38, ALogP 4.18, HBA 3, HBD 0, PSA 31.35, QED 0.78
Compound (SMILES): COc1cc2cc(-c3ccccc3OC)cnc2cc1OC
InChIKey: ZGHJQSABDREYEE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of isolated human PDGF receptor phosphorylation
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 295.34, ALogP 3.93, HBA 4, HBD 0, PSA 40.58, QED 0.73
Compound (SMILES): COc1cc2cc(C#Cc3ccccc3)cnc2cc1OC
InChIKey: FIWNVHIDDOMDBP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGF receptor phosphorylation; 0.02-0.05
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 289.33, ALogP 3.65, HBA 3, HBD 0, PSA 31.35, QED 0.67
Compound (SMILES): COc1ccc2ncc(-c3ccsc3)cc2c1
InChIKey: SQHKULNLQJHPDX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGF receptor phosphorylation; 0.05-0.07
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 241.31, ALogP 3.97, HBA 3, HBD 0, PSA 22.12, QED 0.68
Compound (SMILES): c1ccc2ncc(-c3c[nH]c4ccccc34)cc2c1
InChIKey: BJQHKICYZOBROI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGF receptor phosphorylation; 2-8
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 244.3, ALogP 4.38, HBA 1, HBD 1, PSA 28.68, QED 0.53
Compound (SMILES): O=C(Cc1cc[n+]([O-])cc1)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1
InChIKey: UHGZCRVPTZSYOB-RUZDIDTESA-N
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of rat Geranylgeranyl transferase (GGPT)
Measurement: IC50 > 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 527.85, ALogP 3.71, HBA 4, HBD 0, PSA 63.38, QED 0.38
Compound (SMILES): O=C(Cc1cc[n+]([O-])cc1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1
InChIKey: UHGZCRVPTZSYOB-VWLOTQADSA-N
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of rat Geranylgeranyl transferase (GGPT)
Measurement: IC50 > 76000 nM (pChEMBL 4.11899995803833)
Descriptors: MW 527.85, ALogP 3.71, HBA 4, HBD 0, PSA 63.38, QED 0.38
Compound (SMILES): COc1cc2cc(N)cnc2cc1OC
InChIKey: KUURJKFCQSUOFM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of isolated human PDGF receptor phosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 204.23, ALogP 1.83, HBA 4, HBD 1, PSA 57.37, QED 0.81
Compound (SMILES): COc1cc2cc(-c3ccccc3)cnc2cc1OC
InChIKey: NZSMBYIPLGDVEM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGF receptor phosphorylation; 0.07-0.15
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 265.31, ALogP 3.92, HBA 3, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): COc1ccc2cc(-c3c[nH]c4ccccc34)cnc2c1OC
InChIKey: DUHGWDDNSXNYGZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of isolated human PDGF receptor phosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 304.35, ALogP 4.4, HBA 3, HBD 1, PSA 47.14, QED 0.61
Compound (SMILES): COc1cc2cc(-c3cccc(F)c3)cnc2cc1OC
InChIKey: UECRIUGPTSAZMC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGF receptor phosphorylation; 0.015-0.025
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 283.3, ALogP 4.06, HBA 3, HBD 0, PSA 31.35, QED 0.73
Compound (SMILES): COc1cc2cc(-c3ccc(F)cc3)cnc2cc1OC
InChIKey: UKJTWBAIJVXDSM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGF receptor phosphorylation; 0.035-0.06
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 283.3, ALogP 4.06, HBA 3, HBD 0, PSA 31.35, QED 0.73
Compound (SMILES): C(=C/c1cnc2ccccc2c1)\c1ccccc1
InChIKey: OHHPAEZEBAYVPW-ZHACJKMWSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGF receptor phosphorylation; 0.1-0.2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 231.3, ALogP 4.41, HBA 1, HBD 0, PSA 12.89, QED 0.64
Compound (SMILES): COc1cc2cc(-c3ccc(O)nc3)cnc2cc1OC
InChIKey: RWZAFECYIQQVPG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGF receptor phosphorylation; 0.015-0.03
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 282.3, ALogP 3.02, HBA 5, HBD 1, PSA 64.47, QED 0.8
Compound (SMILES): COc1cc2cc(-c3ccc(C(=O)O)cc3)cnc2cc1OC
InChIKey: YEEIRSIWKQULLK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGF receptor phosphorylation; 0.7-5
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 309.32, ALogP 3.62, HBA 4, HBD 1, PSA 68.65, QED 0.8
Compound (SMILES): COc1cc2cccnc2cc1OC
InChIKey: PCDPMVJGEGAJBI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGF receptor phosphorylation; 20-30
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 189.21, ALogP 2.25, HBA 3, HBD 0, PSA 31.35, QED 0.73
Compound (SMILES): COc1cc2cc(OCc3ccccc3)cnc2cc1OC
InChIKey: ZJIOVLLLFWQBKA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGF receptor phosphorylation; 0.04-0.07
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 295.34, ALogP 3.83, HBA 4, HBD 0, PSA 40.58, QED 0.72
Compound (SMILES): COc1cc2cc(C3=CCCC3)cnc2cc1OC
InChIKey: DVMMSUYWABLYCR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGF receptor phosphorylation; 0.02-0.04
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 255.32, ALogP 3.82, HBA 3, HBD 0, PSA 31.35, QED 0.84
Compound (SMILES): COc1ccc(-c2cnc3cc(OC)c(OC)cc3c2)cc1F
InChIKey: KSELTIXXASIVDL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGF receptor phosphorylation; 0.003-0.005
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 313.33, ALogP 4.07, HBA 4, HBD 0, PSA 40.58, QED 0.73
Compound (SMILES): COc1cc2cc(-c3cc(F)c(OC)c(F)c3)cnc2cc1OC
InChIKey: NDQZNBLQERJLCC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGF receptor phosphorylation; 0.2-0.4
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 331.32, ALogP 4.21, HBA 4, HBD 0, PSA 40.58, QED 0.72
Compound (SMILES): COc1ccc(-c2cnc3cc(OC)c(OC)cc3c2)cc1C
InChIKey: OFCCYIXNIASORJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGF receptor phosphorylation; 0.1-0.4
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 309.37, ALogP 4.24, HBA 4, HBD 0, PSA 40.58, QED 0.72
Compound (SMILES): COc1cc2cc(-c3cc(OC)c(OC)c(OC)c3)cnc2cc1OC
InChIKey: POMSGMOMTYLNMX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of isolated human PDGF receptor phosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 355.39, ALogP 3.94, HBA 6, HBD 0, PSA 59.04, QED 0.67
Compound (SMILES): COc1cccc(-c2cnc3cc(OC)c(OC)cc3c2)c1
InChIKey: RIQQTUOYRGIOFQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGF receptor phosphorylation; 1-2
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 295.34, ALogP 3.93, HBA 4, HBD 0, PSA 40.58, QED 0.73
Compound (SMILES): COc1cc2cc(-c3sccc3Cl)cnc2cc1OC
InChIKey: KYBWLWWAINBJFX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of isolated human PDGF receptor phosphorylation
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 305.79, ALogP 4.63, HBA 4, HBD 0, PSA 31.35, QED 0.71
Compound (SMILES): COc1cc2cc(-c3ccc(Cl)s3)cnc2cc1OC
InChIKey: WOSBNMWHFVPOIW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGF receptor phosphorylation; 0.007-0.03
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 305.79, ALogP 4.63, HBA 4, HBD 0, PSA 31.35, QED 0.71
Compound (SMILES): Cc1cc(C)c2cc(-c3ccsc3)cnc2c1
InChIKey: YXZQRTLGEGYVTJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGF receptor phosphorylation; 0.001-0.005
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 239.34, ALogP 4.58, HBA 2, HBD 0, PSA 12.89, QED 0.61
Compound (SMILES): c1ccc2ncc(-c3ccsc3)cc2c1
InChIKey: ZWOOWBWBVMAYGL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGF receptor phosphorylation; 0.2-0.25
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 211.29, ALogP 3.96, HBA 2, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): COc1ccc(-c2cnc3cc(OC)c(OC)cc3c2)s1
InChIKey: JIQNEEKYQFLLCR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGF receptor phosphorylation; 0.1-0.25
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 301.37, ALogP 3.99, HBA 5, HBD 0, PSA 40.58, QED 0.73
Compound (SMILES): COc1cc2cc(-c3ccc(C)cc3)cnc2cc1OC
InChIKey: CMEIVVNDSVPQKC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGF receptor phosphorylation; 0.5-2
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 279.34, ALogP 4.23, HBA 3, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): COc1ccc(-c2cnc3cc(OC)c(OC)cc3c2)cc1OC
InChIKey: BWIYMDQJIKNCMK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGF receptor phosphorylation; 2-10
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 325.36, ALogP 3.94, HBA 5, HBD 0, PSA 49.81, QED 0.71
Compound (SMILES): COc1ccc(/C=C/c2cnc3cc(OC)c(OC)cc3c2)cc1
InChIKey: QGIQAOODDVIYMZ-SNAWJCMRSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGF receptor phosphorylation; 0.03-0.1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 321.38, ALogP 4.43, HBA 4, HBD 0, PSA 40.58, QED 0.7
Compound (SMILES): COc1cc2cc(-c3ccc(OCc4ccccc4)cc3)cnc2cc1OC
InChIKey: SZYBKBKBMQFSKX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of isolated human PDGF receptor phosphorylation
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.44, ALogP 5.5, HBA 4, HBD 0, PSA 40.58, QED 0.45
Compound (SMILES): Clc1cc2cc(-c3ccsc3)cnc2cc1Cl
InChIKey: KNQSFKNTYMKKOR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGF receptor phosphorylation; 1-2
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 280.18, ALogP 5.27, HBA 2, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): Cc1ccc(C)c2ncc(-c3ccsc3)cc12
InChIKey: JJQORFFMMXHMKH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of isolated human PDGF receptor phosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 239.34, ALogP 4.58, HBA 2, HBD 0, PSA 12.89, QED 0.61
Compound (SMILES): COc1cc2cc([N+](=O)[O-])cnc2cc1OC
InChIKey: NJUFEIBNPJJVJO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of isolated human PDGF receptor phosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 234.21, ALogP 2.16, HBA 5, HBD 0, PSA 74.49, QED 0.6
Compound (SMILES): COc1cc2cc(O)cnc2cc1OC
InChIKey: PJTFIXLKCMSEAD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of isolated human PDGF receptor phosphorylation
Measurement: IC50 >= 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 205.21, ALogP 1.96, HBA 4, HBD 1, PSA 51.58, QED 0.81
Compound (SMILES): COc1cc2cc(-c3ccc(-c4ccccc4)cc3)cnc2cc1OC
InChIKey: FWZBIPJHRQHWLJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of isolated human PDGF receptor phosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 341.41, ALogP 5.59, HBA 3, HBD 0, PSA 31.35, QED 0.49
Compound (SMILES): COc1ccc(/C=C(\C#N)c2cccnc2)cc1OC
InChIKey: DBGZNJVTHYFQJI-RIYZIHGNSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGF receptor phosphorylation; 0.5-3
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 266.3, ALogP 3.16, HBA 4, HBD 0, PSA 55.14, QED 0.8
Compound (SMILES): COc1cc2cc(-c3ccc(F)c(F)c3)cnc2cc1OC
InChIKey: RETQZWLIOAJIRM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGF receptor phosphorylation; 0.09-0.2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 301.29, ALogP 4.2, HBA 3, HBD 0, PSA 31.35, QED 0.73
Compound (SMILES): COc1cc2cc(-c3cccnc3)cnc2cc1OC
InChIKey: KYJQMVJJOORKLO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGF receptor phosphorylation; 0.1-0.8
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 266.3, ALogP 3.31, HBA 4, HBD 0, PSA 44.24, QED 0.73
Compound (SMILES): COc1cc2cc(-c3ccsc3)cnc2cc1OC
InChIKey: KGGRQYJJHXVWSI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGF receptor phosphorylation; 0.01-0.02
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 271.34, ALogP 3.98, HBA 4, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): CCOC(=O)c1ccc(-c2cnc3cc(OC)c(OC)cc3c2)cc1
InChIKey: NYQMIRPEALZGTO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGF receptor phosphorylation; 0.1-0.2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 337.38, ALogP 4.1, HBA 5, HBD 0, PSA 57.65, QED 0.66
Compound (SMILES): COc1cc2cc(-c3ccc(OC)c([N+](=O)[O-])c3)cnc2cc1OC
InChIKey: VLGMJBKAKGJSMR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGF receptor phosphorylation; 0.15-0.5
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 340.34, ALogP 3.84, HBA 6, HBD 0, PSA 83.72, QED 0.52
Compound (SMILES): COc1cc2cc(/C=C/c3ccccc3)cnc2cc1OC
InChIKey: NQVBNOPSVRCGSI-CMDGGOBGSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGF receptor phosphorylation; 0.001-0.005
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 291.35, ALogP 4.42, HBA 3, HBD 0, PSA 31.35, QED 0.71
Compound (SMILES): COc1ccc(-c2cnc3cc(OC)c(OC)cc3c2)cc1
InChIKey: UNALZVYBWFUPTL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGF receptor phosphorylation; 0.001-0.015
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 295.34, ALogP 3.93, HBA 4, HBD 0, PSA 40.58, QED 0.73
Compound (SMILES): COc1cc2cc(-c3ccc(Cl)c(Cl)c3)cnc2cc1OC
InChIKey: PSUROKVLDMNXCQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGF receptor phosphorylation; 1-7
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 334.2, ALogP 5.23, HBA 3, HBD 0, PSA 31.35, QED 0.66
Compound (SMILES): COc1cc2cc(-c3ccc4ccccc4c3)cnc2cc1OC
InChIKey: UECNNTMKVBGTLH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of isolated human PDGF receptor phosphorylation
Measurement: IC50 >= 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 315.37, ALogP 5.07, HBA 3, HBD 0, PSA 31.35, QED 0.53
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c3ccccc3nc-2c[nH]1
InChIKey: PWFUHHSGSJDKCU-UHFFFAOYSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48169
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-4-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 268.32, ALogP 3.62, HBA 3, HBD 1, PSA 54.98, QED 0.69
Compound (SMILES): O=C(Cc1cc[n+]([O-])cc1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1
InChIKey: UHGZCRVPTZSYOB-VWLOTQADSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: In vitro inhibition of Ha-ras farnesylation in Ha-ras-transformed NIH3T3 cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 527.85, ALogP 3.71, HBA 4, HBD 0, PSA 63.38, QED 0.38
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O
InChIKey: VWFJDQUYCIWHTN-YFVJMOTDSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Binding affinity to FTase (unknown origin)
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 382.33, ALogP 4.63, HBA 4, HBD 3, PSA 113.29, QED 0.35
Compound (SMILES): O=C(Cc1cc[n+]([O-])cc1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1
InChIKey: UHGZCRVPTZSYOB-VWLOTQADSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: In vitro inhibition of Ha-ras farnesylation in Ki-ras-transformed NIH3T3 cells
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 527.85, ALogP 3.71, HBA 4, HBD 0, PSA 63.38, QED 0.38
Compound (SMILES): O=C(Cc1cc[n+]([O-])cc1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1
InChIKey: UHGZCRVPTZSYOB-VWLOTQADSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: In vitro inhibition of Ha-ras farnesylation in DLD-1 cells
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 527.85, ALogP 3.71, HBA 4, HBD 0, PSA 63.38, QED 0.38
Compound (SMILES): O=C(Cc1cc[n+]([O-])cc1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1
InChIKey: UHGZCRVPTZSYOB-VWLOTQADSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: In vitro inhibition of Ha-ras farnesylation in DLD-1 cells
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 527.85, ALogP 3.71, HBA 4, HBD 0, PSA 63.38, QED 0.38
Compound (SMILES): O=C(Cc1cc[n+]([O-])cc1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1
InChIKey: UHGZCRVPTZSYOB-VWLOTQADSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of Farnesyl protein transferase
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 527.85, ALogP 3.71, HBA 4, HBD 0, PSA 63.38, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c3ccccc3nc-2c[nH]1
InChIKey: PWFUHHSGSJDKCU-UHFFFAOYSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-4-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 268.32, ALogP 3.62, HBA 3, HBD 1, PSA 54.98, QED 0.69