lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc2c(OCC(CNC(C)(C)C)OC(=O)c3ccccc3)cccc2[nH]1
InChIKey: UUOJIACWOAYWEZ-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 380.49, ALogP 4.47, HBA 4, HBD 2, PSA 63.35, QED 0.59
Compound (SMILES): C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
InChIKey: LOUPRKONTZGTKE-LHHVKLHASA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.42, ALogP 3.17, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1
InChIKey: SWLMUYACZKCSHZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.79, ALogP 6.64, HBA 3, HBD 0, PSA 17.82, QED 0.41
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-UHFFFAOYSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16850
Assay: Binding affinity to human His-tagged CYP51 expressed in Escherichia coli
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCOC(=O)c1cccnc1
InChIKey: XXRVYAFBUDSLJX-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.8, ALogP 3.29, HBA 6, HBD 0, PSA 74.72, QED 0.55
Compound (SMILES): C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
InChIKey: LOUPRKONTZGTKE-WZBLMQSHSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63089
Assay: TP_TRANSPORTER: inhibition of MPP+ uptake in OCT1-expressing HEK293 cells
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 324.42, ALogP 3.17, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): CCOC(=O)C(C)(CC)Oc1ccc(Cc2ccc(Cl)cc2)cc1
InChIKey: YWQGBCXVCXMSLJ-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.85, ALogP 5.04, HBA 3, HBD 0, PSA 35.53, QED 0.66
Compound (SMILES): COc1ccccc1OCCNCC(O)c1ccc(C)c(S(N)(=O)=O)c1
InChIKey: LVEXHFZHOIWIIP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity towards human AGTR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.47, ALogP 1.35, HBA 6, HBD 3, PSA 110.88, QED 0.57
Compound (SMILES): CC(C)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1
InChIKey: WDQPAMHFFCXSNU-BGABXYSRSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Antagonist activity at human RARB in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.41, ALogP 7.49, HBA 4, HBD 1, PSA 42.21, QED 0.27
Compound (SMILES): Cc1cc2c(OCC(CNC(C)(C)C)OC(=O)c3ccccc3)cccc2[nH]1
InChIKey: UUOJIACWOAYWEZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.49, ALogP 4.47, HBA 4, HBD 2, PSA 63.35, QED 0.59
Compound (SMILES): C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
InChIKey: LOUPRKONTZGTKE-LHHVKLHASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 324.42, ALogP 3.17, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1
InChIKey: SWLMUYACZKCSHZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.79, ALogP 6.64, HBA 3, HBD 0, PSA 17.82, QED 0.41
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCOC(=O)c1cccnc1
InChIKey: XXRVYAFBUDSLJX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.8, ALogP 3.29, HBA 6, HBD 0, PSA 74.72, QED 0.55
Compound (SMILES): C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
InChIKey: LOUPRKONTZGTKE-WZBLMQSHSA-N
Target: Solute carrier family 22 member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0W2
Assay: TP_TRANSPORTER: inhibition of TEA uptake in Xenopus laevis oocytes
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 324.42, ALogP 3.17, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): CCOC(=O)C(C)(CC)Oc1ccc(Cc2ccc(Cl)cc2)cc1
InChIKey: YWQGBCXVCXMSLJ-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 346.85, ALogP 5.04, HBA 3, HBD 0, PSA 35.53, QED 0.66
Compound (SMILES): COc1ccccc1OCCNCC(O)c1ccc(C)c(S(N)(=O)=O)c1
InChIKey: LVEXHFZHOIWIIP-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.47, ALogP 1.35, HBA 6, HBD 3, PSA 110.88, QED 0.57
Compound (SMILES): CC(C)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1
InChIKey: WDQPAMHFFCXSNU-BGABXYSRSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Agonist activity at human RARG in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.41, ALogP 7.49, HBA 4, HBD 1, PSA 42.21, QED 0.27
Compound (SMILES): Cc1cc2c(OCC(CNC(C)(C)C)OC(=O)c3ccccc3)cccc2[nH]1
InChIKey: UUOJIACWOAYWEZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.49, ALogP 4.47, HBA 4, HBD 2, PSA 63.35, QED 0.59
Compound (SMILES): C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
InChIKey: LOUPRKONTZGTKE-LHHVKLHASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.42, ALogP 3.17, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1
InChIKey: SWLMUYACZKCSHZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.79, ALogP 6.64, HBA 3, HBD 0, PSA 17.82, QED 0.41
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCOC(=O)c1cccnc1
InChIKey: XXRVYAFBUDSLJX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.8, ALogP 3.29, HBA 6, HBD 0, PSA 74.72, QED 0.55
Compound (SMILES): C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
InChIKey: LOUPRKONTZGTKE-WZBLMQSHSA-N
Target: Solute carrier organic anion transporter family member 1A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P46720
Assay: TP_TRANSPORTER: inhibition of E217betaG uptake in Oatp1-expressing LLC-PK1 cells
Measurement: Ki = 76700 nM (pChEMBL 4.119999885559082)
Descriptors: MW 324.42, ALogP 3.17, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): CCOC(=O)C(C)(CC)Oc1ccc(Cc2ccc(Cl)cc2)cc1
InChIKey: YWQGBCXVCXMSLJ-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.85, ALogP 5.04, HBA 3, HBD 0, PSA 35.53, QED 0.66
Compound (SMILES): COc1ccccc1OCCNCC(O)c1ccc(C)c(S(N)(=O)=O)c1
InChIKey: LVEXHFZHOIWIIP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.47, ALogP 1.35, HBA 6, HBD 3, PSA 110.88, QED 0.57
Compound (SMILES): CC(C)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1
InChIKey: WDQPAMHFFCXSNU-BGABXYSRSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Antagonist activity at human RARG in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.41, ALogP 7.49, HBA 4, HBD 1, PSA 42.21, QED 0.27
Compound (SMILES): Cc1cc2c(OCC(CNC(C)(C)C)OC(=O)c3ccccc3)cccc2[nH]1
InChIKey: UUOJIACWOAYWEZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat Ar 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 380.49, ALogP 4.47, HBA 4, HBD 2, PSA 63.35, QED 0.59
Compound (SMILES): C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
InChIKey: LOUPRKONTZGTKE-LHHVKLHASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 324.42, ALogP 3.17, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1
InChIKey: SWLMUYACZKCSHZ-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.79, ALogP 6.64, HBA 3, HBD 0, PSA 17.82, QED 0.41
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase by fluorometric assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCOC(=O)c1cccnc1
InChIKey: XXRVYAFBUDSLJX-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.8, ALogP 3.29, HBA 6, HBD 0, PSA 74.72, QED 0.55
Compound (SMILES): C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
InChIKey: LOUPRKONTZGTKE-WZBLMQSHSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 = 98830 nM (pChEMBL 4)
Descriptors: MW 324.42, ALogP 3.17, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): CCOC(=O)C(C)(CC)Oc1ccc(Cc2ccc(Cl)cc2)cc1
InChIKey: YWQGBCXVCXMSLJ-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.85, ALogP 5.04, HBA 3, HBD 0, PSA 35.53, QED 0.66
Compound (SMILES): COc1ccccc1OCCNCC(O)c1ccc(C)c(S(N)(=O)=O)c1
InChIKey: LVEXHFZHOIWIIP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.47, ALogP 1.35, HBA 6, HBD 3, PSA 110.88, QED 0.57
Compound (SMILES): CC(C)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1
InChIKey: WDQPAMHFFCXSNU-BGABXYSRSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 = 8562.7 nM (pChEMBL 5.070000171661377)
Descriptors: MW 473.41, ALogP 7.49, HBA 4, HBD 1, PSA 42.21, QED 0.27
Compound (SMILES): Cc1cc2c(OCC(CNC(C)(C)C)OC(=O)c3ccccc3)cccc2[nH]1
InChIKey: UUOJIACWOAYWEZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat Ar 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 380.49, ALogP 4.47, HBA 4, HBD 2, PSA 63.35, QED 0.59
Compound (SMILES): C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
InChIKey: LOUPRKONTZGTKE-LHHVKLHASA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 324.42, ALogP 3.17, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1
InChIKey: SWLMUYACZKCSHZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 = 10999.9 nM (pChEMBL 4.960000038146973)
Descriptors: MW 411.79, ALogP 6.64, HBA 3, HBD 0, PSA 17.82, QED 0.41
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-UHFFFAOYSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of CYP24A1 in human epidermal keratinocytes
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCOC(=O)c1cccnc1
InChIKey: XXRVYAFBUDSLJX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.8, ALogP 3.29, HBA 6, HBD 0, PSA 74.72, QED 0.55
Compound (SMILES): C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
InChIKey: LOUPRKONTZGTKE-WZBLMQSHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated Rhodamine-123 efflux in human MCF-7/DOX cells assessed as Rhodamine-123 accumulation preincubated for 15 mins followed by Rhodamine-123 addition measured after 0.5 to 4 hrs by fluorescence assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 324.42, ALogP 3.17, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): CCOC(=O)C(C)(CC)Oc1ccc(Cc2ccc(Cl)cc2)cc1
InChIKey: YWQGBCXVCXMSLJ-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.85, ALogP 5.04, HBA 3, HBD 0, PSA 35.53, QED 0.66
Compound (SMILES): COc1ccccc1OCCNCC(O)c1ccc(C)c(S(N)(=O)=O)c1
InChIKey: LVEXHFZHOIWIIP-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.47, ALogP 1.35, HBA 6, HBD 3, PSA 110.88, QED 0.57
Compound (SMILES): CC(C)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1
InChIKey: WDQPAMHFFCXSNU-BGABXYSRSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.41, ALogP 7.49, HBA 4, HBD 1, PSA 42.21, QED 0.27
Compound (SMILES): Cc1cc2c(OCC(CNC(C)(C)C)OC(=O)c3ccccc3)cccc2[nH]1
InChIKey: UUOJIACWOAYWEZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 380.49, ALogP 4.47, HBA 4, HBD 2, PSA 63.35, QED 0.59
Compound (SMILES): C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
InChIKey: LOUPRKONTZGTKE-LHHVKLHASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 324.42, ALogP 3.17, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1
InChIKey: SWLMUYACZKCSHZ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.79, ALogP 6.64, HBA 3, HBD 0, PSA 17.82, QED 0.41
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCOC(=O)c1cccnc1
InChIKey: XXRVYAFBUDSLJX-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.8, ALogP 3.29, HBA 6, HBD 0, PSA 74.72, QED 0.55
Compound (SMILES): C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
InChIKey: LOUPRKONTZGTKE-WZBLMQSHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 preincubated for 5 mins followed by NADPH addition and measured after 45 mins by luminescence based microplate reader analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 324.42, ALogP 3.17, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): CCOC(=O)C(C)(CC)Oc1ccc(Cc2ccc(Cl)cc2)cc1
InChIKey: YWQGBCXVCXMSLJ-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 346.85, ALogP 5.04, HBA 3, HBD 0, PSA 35.53, QED 0.66
Compound (SMILES): COc1ccccc1OCCNCC(O)c1ccc(C)c(S(N)(=O)=O)c1
InChIKey: LVEXHFZHOIWIIP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 = 6699.9 nM (pChEMBL 5.170000076293945)
Descriptors: MW 380.47, ALogP 1.35, HBA 6, HBD 3, PSA 110.88, QED 0.57
Compound (SMILES): CC(C)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1
InChIKey: WDQPAMHFFCXSNU-BGABXYSRSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.41, ALogP 7.49, HBA 4, HBD 1, PSA 42.21, QED 0.27
Compound (SMILES): Cc1cc2c(OCC(CNC(C)(C)C)OC(=O)c3ccccc3)cccc2[nH]1
InChIKey: UUOJIACWOAYWEZ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.49, ALogP 4.47, HBA 4, HBD 2, PSA 63.35, QED 0.59
Compound (SMILES): C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
InChIKey: LOUPRKONTZGTKE-LHHVKLHASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 324.42, ALogP 3.17, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1
InChIKey: SWLMUYACZKCSHZ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 411.79, ALogP 6.64, HBA 3, HBD 0, PSA 17.82, QED 0.41
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17-alpha-hydroxylase activity of rat testicular microsomal P450-17alpha
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCOC(=O)c1cccnc1
InChIKey: XXRVYAFBUDSLJX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards 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 363.8, ALogP 3.29, HBA 6, HBD 0, PSA 74.72, QED 0.55
Compound (SMILES): C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
InChIKey: LOUPRKONTZGTKE-WZBLMQSHSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A 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 324.42, ALogP 3.17, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): CCOC(=O)C(C)(CC)Oc1ccc(Cc2ccc(Cl)cc2)cc1
InChIKey: YWQGBCXVCXMSLJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.85, ALogP 5.04, HBA 3, HBD 0, PSA 35.53, QED 0.66
Compound (SMILES): COc1ccccc1OCCNCC(O)c1ccc(C)c(S(N)(=O)=O)c1
InChIKey: LVEXHFZHOIWIIP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.47, ALogP 1.35, HBA 6, HBD 3, PSA 110.88, QED 0.57
Compound (SMILES): CC(C)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1
InChIKey: WDQPAMHFFCXSNU-BGABXYSRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.41, ALogP 7.49, HBA 4, HBD 1, PSA 42.21, QED 0.27
Compound (SMILES): Cc1cc2c(OCC(CNC(C)(C)C)OC(=O)c3ccccc3)cccc2[nH]1
InChIKey: UUOJIACWOAYWEZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.49, ALogP 4.47, HBA 4, HBD 2, PSA 63.35, QED 0.59
Compound (SMILES): C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
InChIKey: LOUPRKONTZGTKE-LHHVKLHASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.42, ALogP 3.17, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1
InChIKey: SWLMUYACZKCSHZ-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.79, ALogP 6.64, HBA 3, HBD 0, PSA 17.82, QED 0.41
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-UHFFFAOYSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of CYP24A1 expressed in CHO cells
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCOC(=O)c1cccnc1
InChIKey: XXRVYAFBUDSLJX-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.8, ALogP 3.29, HBA 6, HBD 0, PSA 74.72, QED 0.55
Compound (SMILES): C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
InChIKey: LOUPRKONTZGTKE-WZBLMQSHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.42, ALogP 3.17, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): CCOC(=O)C(C)(CC)Oc1ccc(Cc2ccc(Cl)cc2)cc1
InChIKey: YWQGBCXVCXMSLJ-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.85, ALogP 5.04, HBA 3, HBD 0, PSA 35.53, QED 0.66
Compound (SMILES): COc1ccccc1OCCNCC(O)c1ccc(C)c(S(N)(=O)=O)c1
InChIKey: LVEXHFZHOIWIIP-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards 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 380.47, ALogP 1.35, HBA 6, HBD 3, PSA 110.88, QED 0.57
Compound (SMILES): CC(C)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1
InChIKey: WDQPAMHFFCXSNU-BGABXYSRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.41, ALogP 7.49, HBA 4, HBD 1, PSA 42.21, QED 0.27
Compound (SMILES): Cc1cc2c(OCC(CNC(C)(C)C)OC(=O)c3ccccc3)cccc2[nH]1
InChIKey: UUOJIACWOAYWEZ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 380.49, ALogP 4.47, HBA 4, HBD 2, PSA 63.35, QED 0.59
Compound (SMILES): C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
InChIKey: LOUPRKONTZGTKE-LHHVKLHASA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: TP_TRANSPORTER: inhibition of Calcein-AM efflux in Mdr1b-expressing LLC-PK1 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 324.42, ALogP 3.17, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1
InChIKey: SWLMUYACZKCSHZ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A 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 411.79, ALogP 6.64, HBA 3, HBD 0, PSA 17.82, QED 0.41
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCOC(=O)c1cccnc1
InChIKey: XXRVYAFBUDSLJX-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A 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 363.8, ALogP 3.29, HBA 6, HBD 0, PSA 74.72, QED 0.55
Compound (SMILES): C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
InChIKey: LOUPRKONTZGTKE-WZBLMQSHSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.42, ALogP 3.17, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): CCOC(=O)C(C)(CC)Oc1ccc(Cc2ccc(Cl)cc2)cc1
InChIKey: YWQGBCXVCXMSLJ-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.85, ALogP 5.04, HBA 3, HBD 0, PSA 35.53, QED 0.66
Compound (SMILES): COc1ccccc1OCCNCC(O)c1ccc(C)c(S(N)(=O)=O)c1
InChIKey: LVEXHFZHOIWIIP-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.47, ALogP 1.35, HBA 6, HBD 3, PSA 110.88, QED 0.57
Compound (SMILES): CC(C)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1
InChIKey: WDQPAMHFFCXSNU-BGABXYSRSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.41, ALogP 7.49, HBA 4, HBD 1, PSA 42.21, QED 0.27
Compound (SMILES): Cc1cc2c(OCC(CNC(C)(C)C)OC(=O)c3ccccc3)cccc2[nH]1
InChIKey: UUOJIACWOAYWEZ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 380.49, ALogP 4.47, HBA 4, HBD 2, PSA 63.35, QED 0.59
Compound (SMILES): C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
InChIKey: LOUPRKONTZGTKE-LHHVKLHASA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63089
Assay: TP_TRANSPORTER: inhibition of TEA uptake (TEA: 10 uM) in Xenopus laevis oocytes
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 324.42, ALogP 3.17, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1
InChIKey: SWLMUYACZKCSHZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.79, ALogP 6.64, HBA 3, HBD 0, PSA 17.82, QED 0.41
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCOC(=O)c1cccnc1
InChIKey: XXRVYAFBUDSLJX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.8, ALogP 3.29, HBA 6, HBD 0, PSA 74.72, QED 0.55
Compound (SMILES): C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
InChIKey: LOUPRKONTZGTKE-WZBLMQSHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.42, ALogP 3.17, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): CCOC(=O)C(C)(CC)Oc1ccc(Cc2ccc(Cl)cc2)cc1
InChIKey: YWQGBCXVCXMSLJ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.85, ALogP 5.04, HBA 3, HBD 0, PSA 35.53, QED 0.66
Compound (SMILES): COc1ccccc1OCCNCC(O)c1ccc(C)c(S(N)(=O)=O)c1
InChIKey: LVEXHFZHOIWIIP-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.47, ALogP 1.35, HBA 6, HBD 3, PSA 110.88, QED 0.57
Compound (SMILES): CC(C)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1
InChIKey: WDQPAMHFFCXSNU-BGABXYSRSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.41, ALogP 7.49, HBA 4, HBD 1, PSA 42.21, QED 0.27
Compound (SMILES): Cc1cc2c(OCC(CNC(C)(C)C)OC(=O)c3ccccc3)cccc2[nH]1
InChIKey: UUOJIACWOAYWEZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 380.49, ALogP 4.47, HBA 4, HBD 2, PSA 63.35, QED 0.59
Compound (SMILES): C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
InChIKey: LOUPRKONTZGTKE-LHHVKLHASA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: TP_TRANSPORTER: inhibition of Calcein-AM efflux in Mdr1a-expressing LLC-PK1 cells
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 324.42, ALogP 3.17, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1
InChIKey: SWLMUYACZKCSHZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.79, ALogP 6.64, HBA 3, HBD 0, PSA 17.82, QED 0.41
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCOC(=O)c1cccnc1
InChIKey: XXRVYAFBUDSLJX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.8, ALogP 3.29, HBA 6, HBD 0, PSA 74.72, QED 0.55
Compound (SMILES): C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
InChIKey: LOUPRKONTZGTKE-WZBLMQSHSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.42, ALogP 3.17, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): CCOC(=O)C(C)(CC)Oc1ccc(Cc2ccc(Cl)cc2)cc1
InChIKey: YWQGBCXVCXMSLJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.85, ALogP 5.04, HBA 3, HBD 0, PSA 35.53, QED 0.66
Compound (SMILES): COc1ccccc1OCCNCC(O)c1ccc(C)c(S(N)(=O)=O)c1
InChIKey: LVEXHFZHOIWIIP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 380.47, ALogP 1.35, HBA 6, HBD 3, PSA 110.88, QED 0.57
Compound (SMILES): CC(C)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1
InChIKey: WDQPAMHFFCXSNU-BGABXYSRSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.41, ALogP 7.49, HBA 4, HBD 1, PSA 42.21, QED 0.27
Compound (SMILES): Cc1cc2c(OCC(CNC(C)(C)C)OC(=O)c3ccccc3)cccc2[nH]1
InChIKey: UUOJIACWOAYWEZ-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.49, ALogP 4.47, HBA 4, HBD 2, PSA 63.35, QED 0.59
Compound (SMILES): C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
InChIKey: LOUPRKONTZGTKE-LHHVKLHASA-N
Target: Solute carrier family 22 member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0W2
Assay: TP_TRANSPORTER: inhibition of TEA uptake (TEA: 10 uM) in Xenopus laevis oocytes
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 324.42, ALogP 3.17, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1
InChIKey: SWLMUYACZKCSHZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.79, ALogP 6.64, HBA 3, HBD 0, PSA 17.82, QED 0.41
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCOC(=O)c1cccnc1
InChIKey: XXRVYAFBUDSLJX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at human PPARA 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 363.8, ALogP 3.29, HBA 6, HBD 0, PSA 74.72, QED 0.55
Compound (SMILES): C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
InChIKey: LOUPRKONTZGTKE-WZBLMQSHSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.42, ALogP 3.17, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): CCOC(=O)C(C)(CC)Oc1ccc(Cc2ccc(Cl)cc2)cc1
InChIKey: YWQGBCXVCXMSLJ-UHFFFAOYSA-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 346.85, ALogP 5.04, HBA 3, HBD 0, PSA 35.53, QED 0.66
Compound (SMILES): COc1ccccc1OCCNCC(O)c1ccc(C)c(S(N)(=O)=O)c1
InChIKey: LVEXHFZHOIWIIP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.47, ALogP 1.35, HBA 6, HBD 3, PSA 110.88, QED 0.57
Compound (SMILES): CC(C)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1
InChIKey: WDQPAMHFFCXSNU-BGABXYSRSA-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 473.41, ALogP 7.49, HBA 4, HBD 1, PSA 42.21, QED 0.27