lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)Nc1ccccc1)NO
InChIKey: QMGDCUHFYVMSBA-GJZGRUSLSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human HDAC11 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 390.44, ALogP 0.84, HBA 5, HBD 5, PSA 136.63, QED 0.23
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)[C@@H]1CC(=O)N1)C(=O)Nc1ccccc1)NO
InChIKey: GHCWLYKERZOPPW-KBPBESRZSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human HDAC11 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 376.41, ALogP 0.45, HBA 5, HBD 5, PSA 136.63, QED 0.17
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of CYP17A1 (unknown origin)
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): CC1(C)OC(=O)N([C@H]2CC[C@H](c3cnc(N)c(-c4ncccn4)c3)CC2)[C@H]1c1ccccc1
InChIKey: QTAONPFQLNZKSD-XJABCFGWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor (unknown origin)
Measurement: IC50 > 48500 nM (pChEMBL 4.314000129699707)
Descriptors: MW 443.55, ALogP 5.12, HBA 6, HBD 1, PSA 94.23, QED 0.6
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cc(Cl)cc(Cl)c3)cnc2-c2cccnc2)cc1OC
InChIKey: VDWKDBPHAPPUBO-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]SB-674042 from human orexin-1 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 94.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 494.38, ALogP 6.06, HBA 5, HBD 1, PSA 73.34, QED 0.34
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19A1 (unknown origin)
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): CC1(C)OC(=O)N([C@H]2CC[C@H](c3cnc(N)c(-c4ncccn4)c3)CC2)[C@H]1c1ccccc1
InChIKey: QTAONPFQLNZKSD-XJABCFGWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to adenosine A2A receptor (unknown origin)
Measurement: IC50 > 48500 nM (pChEMBL 4.314000129699707)
Descriptors: MW 443.55, ALogP 5.12, HBA 6, HBD 1, PSA 94.23, QED 0.6
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cc(Cl)cc(Cl)c3)cnc2-c2cccnc2)cc1OC
InChIKey: VDWKDBPHAPPUBO-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]SB-674042 from human orexin-2 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 494.38, ALogP 6.06, HBA 5, HBD 1, PSA 73.34, QED 0.34
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in Chinese hamster V79 cell mitochondria assessed as reduction in aldosterone production using deoxycorticosterone as substrate after 1.5 hrs in presence of NADPH by HTRF assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): CC1(C)OC(=O)N([C@H]2CC[C@H](c3cnc(N)c(-c4ncccn4)c3)CC2)[C@H]1c1ccccc1
InChIKey: QTAONPFQLNZKSD-XJABCFGWSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor (unknown origin)
Measurement: IC50 > 48500 nM (pChEMBL 4.314000129699707)
Descriptors: MW 443.55, ALogP 5.12, HBA 6, HBD 1, PSA 94.23, QED 0.6
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in Chinese hamster V79 cells assessed as reduction in corticosterone production using deoxycorticosterone as substrate after 1.5 to 2 hrs in presence of NADPH by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): CC1(C)OC(=O)N([C@H]2CC[C@H](c3cnc(N)c(-c4ncccn4)c3)CC2)[C@H]1c1ccccc1
InChIKey: QTAONPFQLNZKSD-XJABCFGWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A receptor (unknown origin)
Measurement: IC50 > 48500 nM (pChEMBL 4.314000129699707)
Descriptors: MW 443.55, ALogP 5.12, HBA 6, HBD 1, PSA 94.23, QED 0.6
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): CC1(C)OC(=O)N([C@H]2CC[C@H](c3cnc(N)c(-c4ncccn4)c3)CC2)[C@H]1c1ccccc1
InChIKey: QTAONPFQLNZKSD-XJABCFGWSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 > 85000 nM (pChEMBL 4.071000099182129)
Descriptors: MW 443.55, ALogP 5.12, HBA 6, HBD 1, PSA 94.23, QED 0.6
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): CC1(C)OC(=O)N([C@H]2CC[C@H](c3cnc(N)c(-c4ncccn4)c3)CC2)[C@H]1c1ccccc1
InChIKey: QTAONPFQLNZKSD-XJABCFGWSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant TNKS2 (unknown origin) after 60 mins by spectrophotometric analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 443.55, ALogP 5.12, HBA 6, HBD 1, PSA 94.23, QED 0.6
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Compound was evaluated for inhibition of human PDE6A in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): CC1(C)OC(=O)N([C@H]2CC[C@H](c3cnc(N)c(-c4ncccn4)c3)CC2)[C@H]1c1ccccc1
InChIKey: QTAONPFQLNZKSD-XJABCFGWSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant 6XHis-tagged TNKS1 (1091 to 1325) (unknown origin) after 60 mins by spectrophotometric analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 443.55, ALogP 5.12, HBA 6, HBD 1, PSA 94.23, QED 0.6
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Compound was evaluated for inhibition of human CNR1 in an in vitro assay with cellular components measured by membrane filtration, radioligand displacement assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): CC1(C)OC(=O)N([C@H]2CC[C@H](c3cnc(N)c(-c4ncccn4)c3)CC2)[C@H]1c1ccccc1
InChIKey: QTAONPFQLNZKSD-XJABCFGWSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 443.55, ALogP 5.12, HBA 6, HBD 1, PSA 94.23, QED 0.6
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-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 = 19700.2 nM (pChEMBL 4.710000038146973)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human HTR6 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human HTR7 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-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 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human DRD4 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity towards human DRD5 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-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 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards human TACR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards human TACR2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-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 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-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 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-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 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-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 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-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 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity towards human CHRM5 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBS5
Assay: Binding affinity towards human GABBR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay with cellular components (NIBR assay) measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Compound was evaluated for inhibition of rat Cacna1b in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity towards human CHRM4 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards human TBXA2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in Chinese hamster V79 MZh cells using [14C]-deoxycorticosteron as substrate measured after 6 hrs by phosphoimager analysis
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in Chinese hamster V79 MZh cells using [14C]-deoxycorticosteron as substrate measured after 6 hrs by phosphoimager analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity towards human HTR5A in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity towards human HTR2B in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards human CCKBR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human HTR2A in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human EDNRB in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity towards human BDKRB1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Binding affinity towards human NTSR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-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 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards human NPY2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1
InChIKey: USUZGMWDZDXMDG-CYBMUJFWSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 227.24, ALogP 2.43, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(Cc4ccc(I)cc4)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: SPBYVRXRBROCFD-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl (unknown origin) phosphorylation by spectrophotometric assay
Measurement: IC50 = 739.5 nM (pChEMBL 6.130000114440918)
Descriptors: MW 695.61, ALogP 6.77, HBA 7, HBD 2, PSA 86.28, QED 0.16
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(CCO)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: VOBIRZKGKBEAMM-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl (unknown origin) phosphorylation by spectrophotometric assay
Measurement: IC50 = 7083 nM (pChEMBL 5.150000095367432)
Descriptors: MW 523.64, ALogP 3.95, HBA 8, HBD 3, PSA 106.51, QED 0.3
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(CCF)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: IJJBQXDUBAQHKQ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl (unknown origin) phosphorylation by spectrophotometric assay
Measurement: IC50 = 1378 nM (pChEMBL 5.860000133514404)
Descriptors: MW 525.63, ALogP 4.93, HBA 7, HBD 2, PSA 86.28, QED 0.32
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: ZIAHPAVCWUDVJB-YNAZAZDCSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human recombinant CDK4/cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 703.89, ALogP -0.8, HBA 8, HBD 12, PSA 303.52, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccn1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)O
InChIKey: IBWTTWNFHPTQDD-ZJZGAYNASA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 671.73, ALogP -0.71, HBA 8, HBD 9, PSA 271.58, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1cccc(C)n1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: XUKJUKYQEWTMFW-OZDPOCAXSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 666.82, ALogP 1.63, HBA 7, HBD 8, PSA 228.49, QED 0.06
Compound (SMILES): COc1cccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)O)n1
InChIKey: QXIYJQMIDGNPKT-ZJZGAYNASA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 36400 nM (pChEMBL 4.440000057220459)
Descriptors: MW 701.76, ALogP -0.71, HBA 9, HBD 9, PSA 280.81, QED 0.05
Compound (SMILES): CCOc1cccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)O)n1
InChIKey: SIEOGEMEHCELET-QORCZRPOSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human recombinant CDK4/cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 715.78, ALogP -0.32, HBA 9, HBD 9, PSA 280.81, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(N2CCNCC2)cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: ZDULXWXGFCNKBJ-WWMNZPEASA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human recombinant CDK4/cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 736.92, ALogP 0.73, HBA 9, HBD 9, PSA 243.76, QED 0.05
Compound (SMILES): CCOc1ccc(CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)O)cc1
InChIKey: QXALPUGZHYYRGY-LJWNLINESA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human recombinant CDK4/cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 728.82, ALogP 0.22, HBA 8, HBD 9, PSA 267.92, QED 0.05
Compound (SMILES): CCCOc1ccc(CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)O)cc1
InChIKey: GDGGFEHTFKEKMA-DZUOILHNSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human recombinant CDK4/cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 742.85, ALogP 0.61, HBA 8, HBD 9, PSA 267.92, QED 0.04
Compound (SMILES): CC(C)COc1ccc(CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)O)cc1
InChIKey: MMERCLUYJMZCPU-KRCBVYEFSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human recombinant CDK4/cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 756.88, ALogP 0.85, HBA 8, HBD 9, PSA 267.92, QED 0.04
Compound (SMILES): CCOc1ccc(CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)O)cc1OCC
InChIKey: IDJPBELBJSGREW-LJWNLINESA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human recombinant CDK4/cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 772.88, ALogP 0.62, HBA 9, HBD 9, PSA 277.15, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(CN(CC)CC)o1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: VZVWPRUVQREUEM-LRLYEUBCSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 43500 nM (pChEMBL 4.360000133514404)
Descriptors: MW 726.92, ALogP 2.36, HBA 8, HBD 8, PSA 231.98, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(Cn2ccnc2)o1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: OCLHUFRBIBOYGP-NFWZRYHXSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 721.86, ALogP 1.76, HBA 9, HBD 8, PSA 246.56, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(Cn2cccn2)o1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: ZXKDFDMIVZBZTD-NFWZRYHXSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 721.86, ALogP 1.76, HBA 9, HBD 8, PSA 246.56, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(CN2CCN(C)CC2)o1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: DCSTXDNSMWRLLS-HNXJGGLFSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 50300 nM (pChEMBL 4.300000190734863)
Descriptors: MW 753.95, ALogP 1.26, HBA 9, HBD 8, PSA 235.22, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(Cn2cc(C)cn2)o1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: NBPIGEAJGSJQPS-LRLYEUBCSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 735.89, ALogP 2.07, HBA 9, HBD 8, PSA 246.56, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1csc(-c2ccsc2)n1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: IOLWNRCVWLVPTK-PKQHSRECSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 56200 nM (pChEMBL 4.25)
Descriptors: MW 740.95, ALogP 3.11, HBA 9, HBD 8, PSA 228.49, QED 0.05
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2ncccc2C1=O
InChIKey: QJYJTTJDFSTQJN-QXMHVHEDSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin)
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 263.26, ALogP 2.05, HBA 4, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): C[C@H](c1ccccc1)N(C/C=C/c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C(=O)C(C)(C)C
InChIKey: FSDQUSHNPJAZQP-CZMPONAYSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 479.62, ALogP 5.72, HBA 3, HBD 1, PSA 62.3, QED 0.51
Compound (SMILES): CC(C)(C)C(=O)N(C/C=C/c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)[C@@H]1CCc2ccccc21
InChIKey: GZNXOZBMUGJEGL-DVAGCTCGSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 491.64, ALogP 5.65, HBA 3, HBD 1, PSA 62.3, QED 0.51
Compound (SMILES): CC(C)C(=O)N(C/C=C/c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)[C@H](C)c1cc(F)cc(F)c1
InChIKey: WRBNREYWMONIFZ-AGJZNMEFSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes
Measurement: Ki = 1.27 nM (pChEMBL 8.899999618530273)
Descriptors: MW 501.58, ALogP 5.61, HBA 3, HBD 1, PSA 62.3, QED 0.48
Compound (SMILES): C[C@H](c1cc(F)cc(F)c1)N(C/C=C/c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C(=O)C1CCOCC1
InChIKey: KADHZTQMULOACF-HAZJNFAISA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 543.61, ALogP 5.38, HBA 4, HBD 1, PSA 71.53, QED 0.45
Compound (SMILES): C[C@H](c1cc(F)cc(F)c1)N(C/C=C/c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C(=O)[C@@H]1CCCN1C
InChIKey: NJLGJIVVVAPJOY-VMWKKPLTSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes
Measurement: Ki = 3.38 nM (pChEMBL 8.470000267028809)
Descriptors: MW 542.63, ALogP 5.05, HBA 4, HBD 1, PSA 65.54, QED 0.47
Compound (SMILES): Cc1cc(C(=O)N(C/C=C/c2ccc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)[C@H](C)c2cc(F)cc(F)c2)n(C)n1
InChIKey: VSXKCMDTFNFBTN-NNVRKPJOSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 553.61, ALogP 5.31, HBA 5, HBD 1, PSA 80.12, QED 0.35