lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](c1ccc2ccccc2c1)[C@@H]1NC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: UVSWJEYTOINXPF-SLMGJGRXSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity at human Somatostatin receptor type 3 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 1119.38
Compound (SMILES): CC(=O)N(C)C1(c2ccccc2)CCN(CCC[C@]2(c3ccc(Cl)c(Cl)c3)CCCN(C(=O)c3ccccc3)C2)CC1
InChIKey: DZOJBGLFWINFBF-UMSFTDKQSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 606.64, ALogP 7.42, HBA 3, HBD 0, PSA 43.86, QED 0.27
Compound (SMILES): Fc1cccc(OC(c2cccc(F)c2)C2CCNCC2)c1
InChIKey: STYXBCSSCAAJQI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to the serotonin transporter (SERT) measured by displacement of [3H]paroxetine in male wistar rats
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 303.35, ALogP 4.08, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): C[C@H](c1ccc2ccccc2c1)[C@@H]1NC(=O)[C@H](Cc2ccc(I)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: CAZXDBJBVRZERN-SLMGJGRXSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity at human Somatostatin receptor type 3 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 1230.26
Compound (SMILES): CCCCCCCCC(=O)C(F)(F)F
InChIKey: OQHGRUHRHLFMBX-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: In vitro inhibition of porcine carboxylesterase.
Measurement: IC50 = 21379.62 nM (pChEMBL 4.670000076293945)
Descriptors: MW 210.24, ALogP 3.87, HBA 1, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): CCCCCCCCC(=O)C(F)F
InChIKey: KBTBQKNTXFVGSP-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: In vitro inhibition of porcine carboxylesterase.
Measurement: IC50 = 24547.09 nM (pChEMBL 4.610000133514404)
Descriptors: MW 192.25, ALogP 3.57, HBA 1, HBD 0, PSA 17.07, QED 0.54
Compound (SMILES): CCCCCC/C=C/CC(=O)N[C@@H](CCC(=O)O)CSc1ccc2ccccc2c1
InChIKey: PLKZQOUEMBHADV-DORXLWPQSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Compound was tested for in vitro activity against S-phospholipase A2 (s-PLA2) isolated from human platelets
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 427.61, ALogP 6.2, HBA 3, HBD 2, PSA 66.4, QED 0.21
Compound (SMILES): C[C@@H](O)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)c2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: BCXQZFAVVLDMBN-FPTVWWPHSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity at human Somatostatin receptor type 3 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1120.36
Compound (SMILES): CN(Cc1n[nH]c(O)n1)[C@H](COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIKey: IEMQDTNVDLFVMI-QGZVFWFLSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity for Tachykinin receptor 3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 474.41, ALogP 4.94, HBA 5, HBD 2, PSA 74.27, QED 0.45
Compound (SMILES): C[C@@H](O)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H]([C@@H](C)c2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: BCXQZFAVVLDMBN-ZLOGYFEASA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity at human Somatostatin receptor type 3 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1120.36
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@H](C(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: PJRZZHKHLDKTKL-WNNYXYCDSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human Somatostatin receptor type 3 using 125I-[Leu,DTrp,Tyr]SRIF-28 as radioligand
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1079.32
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@H](C(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: PJRZZHKHLDKTKL-GSOBWXQSSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human Somatostatin receptor type 3 using 125I-[Leu,DTrp,Tyr]SRIF-28 as radioligand
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1079.32
Compound (SMILES): C[C@@H](O)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H]([C@@H](C)c2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: UVSWJEYTOINXPF-ZLOGYFEASA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity at human Somatostatin receptor type 3 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1119.38
Compound (SMILES): CC(=O)N1CCC(C(Oc2ccccc2)c2ccc(F)cc2)CC1
InChIKey: NBDCHRYNSWMLCY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter (SERT) by displacement of [3H]paroxetine in male wistar rats
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 327.4, ALogP 4.2, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(-c3ccc(F)cc3)c(C(F)(F)F)n2)cc1
InChIKey: ZFOJSDBIQICCNR-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.35, ALogP 4.1, HBA 4, HBD 0, PSA 51.96, QED 0.64
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3c(c2)OCC(=O)N3Cc2cccc(-c3cccc(C(=N)N)c3)c2)CC1
InChIKey: PHDWMIRCMOIKBY-UHFFFAOYSA-N
Target: Anionic trypsin-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00763
Assay: Inhibitory concentration against trypsin
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 497.6, ALogP 4.4, HBA 5, HBD 3, PSA 115.73, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCO)c2ccccc2CN(C)C/C=C/c2ccc(Cl)cc2)cc1
InChIKey: LLLQTDSSHZREGW-AATRIKPKSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 501.05, ALogP 4.68, HBA 5, HBD 1, PSA 70.08, QED 0.41
Compound (SMILES): O=C(O)c1cnc2ccccc2n1
InChIKey: UPUZGXILYFKSGE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 174.16, ALogP 1.33, HBA 3, HBD 1, PSA 63.08, QED 0.71
Compound (SMILES): COc1ccccc1CN[C@@H]1C2CCN(CC2)[C@@H]1Cc1ccccc1
InChIKey: JTNZAZWXIUSVNY-IFMALSPDSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Ability to displace the binding of [125I]iodohistidyl-NKA to Tachykinin receptor 2 in hamster urinary bladder membranes was determined.
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 336.48, ALogP 3.49, HBA 3, HBD 1, PSA 24.5, QED 0.87
Compound (SMILES): COc1ccccc1CN[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1
InChIKey: FLNYLINBEZROPL-VSGBNLITSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Binding affinity towards Tachykinin receptor 1 in rat cerebral cortex membranes was determined by using 125 [I]-BHSP as radioligand
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 412.58, ALogP 5.08, HBA 3, HBD 1, PSA 24.5, QED 0.59
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(N(Cc3cc(C)nn3-c3cccc(C(=N)N)c3)S(C)(=O)=O)cc2)CC1
InChIKey: FIVLNKNLIFYQSP-UHFFFAOYSA-N
Target: Anionic trypsin-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00763
Assay: Inhibitory concentration against trypsin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 523.66, ALogP 3.27, HBA 7, HBD 3, PSA 141.39, QED 0.31
Compound (SMILES): Cc1ccccc1CN[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1
InChIKey: KHWRHXNNDGPGGG-VSGBNLITSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Ability to displace the binding of [125I]iodohistidyl-NKA to Tachykinin receptor 2 in hamster urinary bladder membranes was determined.
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 396.58, ALogP 5.38, HBA 2, HBD 1, PSA 15.27, QED 0.6
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(N(Cc3ccccc3-c3ccc(C(=N)N)cc3)S(C)(=O)=O)cc2)CC1
InChIKey: JHTUMDZXPBZMDQ-UHFFFAOYSA-N
Target: Anionic trypsin-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00763
Assay: Inhibitory concentration against trypsin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.67, ALogP 4.44, HBA 5, HBD 3, PSA 123.57, QED 0.3
Compound (SMILES): Clc1ccccc1CCCN[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1
InChIKey: RGXKBMFDOAFNBV-FQLXRVMXSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Ability to displace the binding of [125I]iodohistidyl-NKA to Tachykinin receptor 2 in hamster urinary bladder membranes was determined.
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 445.05, ALogP 6.16, HBA 2, HBD 1, PSA 15.27, QED 0.42
Compound (SMILES): Clc1ccccc1CCN[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1
InChIKey: LKTXZRZNGUFCKQ-VSGBNLITSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Ability to displace the binding of [125I]iodohistidyl-NKA to Tachykinin receptor 2 in hamster urinary bladder membranes was determined.
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 431.02, ALogP 5.77, HBA 2, HBD 1, PSA 15.27, QED 0.51
Compound (SMILES): c1ccc(CN[C@@H]2C3CCN(CC3)[C@@H]2C(c2ccccc2)c2ccccc2)cc1
InChIKey: SVHVLAGNGAWUQU-KAYWLYCHSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Ability to displace the binding of [125I]iodohistidyl-NKA to Tachykinin receptor 2 in hamster urinary bladder membranes was determined.
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 382.55, ALogP 5.07, HBA 2, HBD 1, PSA 15.27, QED 0.64
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(N(Cc3cc(-c4cccc(C(=N)N)c4)no3)S(C)(=O)=O)cc2)CC1
InChIKey: UXZHSOPGBUGSOZ-UHFFFAOYSA-N
Target: Anionic trypsin-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00763
Assay: Inhibitory concentration against trypsin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.62, ALogP 3.43, HBA 7, HBD 3, PSA 149.6, QED 0.31
Compound (SMILES): Fc1ccccc1CN[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1
InChIKey: AWHGFLZRMMYOLB-KAYWLYCHSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Ability to displace the binding of [125I]iodohistidyl-NKA to Tachykinin receptor 2 in hamster urinary bladder membranes was determined.
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 400.54, ALogP 5.21, HBA 2, HBD 1, PSA 15.27, QED 0.61
Compound (SMILES): CN1CCC(=C2c3ccccc3Sc3ccccc32)CC1
InChIKey: NZLVRVYNQYGMAB-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 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 293.43, ALogP 4.68, HBA 2, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): CC(C)(C)S(=O)(=O)CC(Cc1ccccc1)C(=O)NC(Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: SEGJVTDZQVOHPV-BGYFKOBFSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Concentration required for 50% inhibition of rat plasma renin
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 680.86, ALogP 0.4, HBA 10, HBD 8, PSA 222.17, QED 0.11
Compound (SMILES): FC(F)(F)c1ccccc1CN[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1
InChIKey: SJOKZBTYGQAZNH-KAYWLYCHSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Ability to displace the binding of [125I]iodohistidyl-NKA to Tachykinin receptor 2 in hamster urinary bladder membranes was determined.
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 450.55, ALogP 6.09, HBA 2, HBD 1, PSA 15.27, QED 0.49
Compound (SMILES): COc1ccccc1CO[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1
InChIKey: QXSIOQKZUFLLLE-VSGBNLITSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Ability to displace the binding of [125I]iodohistidyl-NKA to Tachykinin receptor 2 in hamster urinary bladder membranes was determined.
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 413.56, ALogP 5.51, HBA 3, HBD 0, PSA 21.7, QED 0.51
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(N(Cc3ccc(-c4cccc(C(=N)N)c4)cc3)S(C)(=O)=O)cc2)CC1
InChIKey: OUOZXPKTQRWQGD-UHFFFAOYSA-N
Target: Anionic trypsin-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00763
Assay: Inhibitory concentration against trypsin
Measurement: IC50 = 769 nM (pChEMBL 6.110000133514404)
Descriptors: MW 519.67, ALogP 4.44, HBA 5, HBD 3, PSA 123.57, QED 0.3
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(N(Cc3cc4cc(C(=N)N)ccc4n3C)S(C)(=O)=O)cc2)CC1
InChIKey: RQEZYIHQUAMUGI-UHFFFAOYSA-N
Target: Anionic trypsin-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00763
Assay: Inhibitory concentration against trypsin
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 496.64, ALogP 3.27, HBA 6, HBD 3, PSA 128.5, QED 0.34
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1CCCCC1Cl)C(=O)N[C@H](CO)Cc1ccccc1
InChIKey: KXSOQMHDLFEJHM-MQOBTFNZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type A receptor in the rat pancreas.
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 512.05, ALogP 4.47, HBA 4, HBD 4, PSA 103.45, QED 0.32
Compound (SMILES): O=C1NCCN1c1ncc([N+](=O)[O-])s1
InChIKey: RDXLYGJSWZYTFJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 214.21, ALogP 0.58, HBA 5, HBD 1, PSA 88.37, QED 0.58
Compound (SMILES): Fc1ccc(C(Oc2cccc3ccccc23)C2CCCNC2)cc1
InChIKey: IPDCCVKJMHCEER-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to the serotonin transporter (SERT) measured by displacement of [3H]paroxetine in male wistar rats
Measurement: Ki = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 335.42, ALogP 5.1, HBA 2, HBD 1, PSA 21.26, QED 0.72
Compound (SMILES): Fc1ccc(C(Oc2ccc3c(c2)OCO3)C2CCCNC2)cc1
InChIKey: SLRMTXCNWZOPSK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to the serotonin transporter (SERT) measured by displacement of [3H]paroxetine in male wistar rats
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 329.37, ALogP 3.67, HBA 4, HBD 1, PSA 39.72, QED 0.93
Compound (SMILES): CCCCCCNCC(=O)C(F)(F)F
InChIKey: VLSZWXFKEIUTAT-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: In vitro inhibition of porcine carboxylesterase.
Measurement: IC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 211.23, ALogP 2.29, HBA 2, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): CCCCCC[S+]([O-])CC(=O)C(F)(F)F
InChIKey: LSJUTEXGKKBNFU-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: In vitro inhibition of porcine carboxylesterase.
Measurement: IC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 244.28, ALogP 2.45, HBA 2, HBD 0, PSA 40.13, QED 0.51
Compound (SMILES): COc1ccc(OC(CCN2CCN(c3nsc4ccccc34)CC2)c2ccccc2)cc1
InChIKey: YBIMOWBVWDOCHJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter (SERT) by displacement of [3H]paroxetine in male wistar rats
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 459.62, ALogP 5.64, HBA 6, HBD 0, PSA 37.83, QED 0.34
Compound (SMILES): N#Cc1ccccc1OC(c1ccccc1)C1CCNCC1
InChIKey: YAKVBCWXSDUDMZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to the serotonin transporter (SERT) measured by displacement of [3H]paroxetine in male wistar rats
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 292.38, ALogP 3.68, HBA 3, HBD 1, PSA 45.05, QED 0.93
Compound (SMILES): c1ccc(OC(c2ccccc2)C2CCNCC2)cc1
InChIKey: KXEKNLMZGWBPMX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to the serotonin transporter (SERT) measured by displacement of [3H]paroxetine in male wistar rats
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 267.37, ALogP 3.81, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): COc1ccc(CCNC(=O)/C=C/C(=O)O)cc1
InChIKey: ZTFHOBZHPKDEJI-VOTSOKGWSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 249.27, ALogP 0.99, HBA 3, HBD 2, PSA 75.63, QED 0.74
Compound (SMILES): CCCCCC[Se](=O)(=O)CC(C)=O
InChIKey: UMYOOWWZVVASQM-UHFFFAOYSA-N
Target: CG8425-PA [Drosophila melanogaster] (SINGLE PROTEIN), Drosophila melanogaster
UniProt: A1ZA98
Assay: In vitro inhibition of Trichoplusia Juvenile Hormone Esterase.
Measurement: IC50 = 69183.1 nM (pChEMBL 4.159999847412109)
Descriptors: MW 253.2
Compound (SMILES): FC(F)(F)c1ccccc1OC(c1ccccc1)C1CCNCC1
InChIKey: UAGNEWBWVBPDDB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to the serotonin transporter (SERT) measured by displacement of [3H]paroxetine in male wistar rats
Measurement: Ki = 124.2 nM (pChEMBL 6.909999847412109)
Descriptors: MW 335.37, ALogP 4.83, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): CCCCCCCC(F)(F)C(=O)C(F)(F)F
InChIKey: QNQITXCXUKBZRB-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: In vitro inhibition of porcine carboxylesterase.
Measurement: IC50 = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 246.22, ALogP 4.11, HBA 1, HBD 0, PSA 17.07, QED 0.49
Compound (SMILES): CCCCCCOCC(=O)C(F)(F)F
InChIKey: LYFHIZKUSAXSSM-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: In vitro inhibition of porcine carboxylesterase.
Measurement: IC50 = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 212.21, ALogP 2.71, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): CCCCCC[Se](=O)CC(C)=O
InChIKey: ATYSQAZWBVZWSB-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: In vitro inhibition of porcine carboxylesterase.
Measurement: IC50 = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 237.2
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=S)OC
InChIKey: AYKYANCQUONAPE-OAQYLSRUSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Agonist activity at human LPA5 receptor transfected in HEK293 cells after 1 hr by TGFalpha shedding assay in presence of Ki16425
Measurement: EC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 468.64, ALogP 6.03, HBA 5, HBD 2, PSA 85.22, QED 0.11
Compound (SMILES): CCCCCCS(=O)(=O)CC(=O)C(F)(F)F
InChIKey: MAGOHNFKWBKUKQ-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: In vitro inhibition of porcine carboxylesterase.
Measurement: IC50 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 260.28, ALogP 2.11, HBA 3, HBD 0, PSA 51.21, QED 0.66
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3c(c2)OCC(=O)N3Cc2ccc3ccc(C(=N)N)cc3c2)CC1
InChIKey: YHLBLXQXZYNNKM-UHFFFAOYSA-N
Target: Anionic trypsin-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00763
Assay: Inhibitory concentration against trypsin
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 471.56, ALogP 3.89, HBA 5, HBD 3, PSA 115.73, QED 0.39
Compound (SMILES): CCn1c(CN2C(=O)COc3cc(OC4CCN(C(C)=N)CC4)ccc32)cc2ccc(C(=N)N)cc21
InChIKey: YTHGWGKRZLUTAJ-UHFFFAOYSA-N
Target: Anionic trypsin-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00763
Assay: Inhibitory concentration against trypsin
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 488.59, ALogP 3.71, HBA 6, HBD 3, PSA 120.66, QED 0.36
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3c(c2)OCC(=O)N3Cc2cc3ccc(C(=N)N)cc3n2C)CC1
InChIKey: DDWMFVRLSGMQCQ-UHFFFAOYSA-N
Target: Anionic trypsin-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00763
Assay: Inhibitory concentration against trypsin
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 474.57, ALogP 3.23, HBA 6, HBD 3, PSA 120.66, QED 0.39
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1)c1ccccc1Cl
InChIKey: YECFTEONBCBTGK-CLJLJLNGSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Ability to displace the binding of [125I]iodohistidyl-NKA to Tachykinin receptor 2 in hamster urinary bladder membranes was determined.
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 430.98, ALogP 5.36, HBA 2, HBD 1, PSA 32.34, QED 0.59
Compound (SMILES): N[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1
InChIKey: MECDCHFRZHLREI-WOJBJXKFSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Ability to displace the binding of [125I]iodohistidyl-NKA to Tachykinin receptor 2 in hamster urinary bladder membranes was determined.
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 292.43, ALogP 3.24, HBA 2, HBD 1, PSA 29.26, QED 0.94
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(N(Cc3ccc4ccc(C(=N)N)cc4c3)S(C)(=O)=O)cc2)CC1
InChIKey: STGHZZUKURHQKO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of factor II
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 493.63, ALogP 3.93, HBA 5, HBD 3, PSA 123.57, QED 0.34
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1CCCCC1F)C(=O)N[C@H](CO)Cc1ccccc1
InChIKey: WXSXDZAEOKNEAG-MQOBTFNZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type A receptor in the rat pancreas.
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 495.6, ALogP 4.2, HBA 4, HBD 4, PSA 103.45, QED 0.36
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(N(Cc3cc4cc(C(=N)N)ccc4s3)S(C)(=O)=O)cc2)CC1
InChIKey: FKNVXAMPYUAYBK-UHFFFAOYSA-N
Target: Anionic trypsin-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00763
Assay: Inhibitory concentration against trypsin
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 499.66, ALogP 3.99, HBA 6, HBD 3, PSA 123.57, QED 0.33
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(N(Cc3cc4ccc(C(=N)N)cc4n3C)S(C)(=O)=O)cc2)CC1
InChIKey: UCJLZYHARBIVAX-UHFFFAOYSA-N
Target: Anionic trypsin-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00763
Assay: Inhibitory concentration against trypsin
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 496.64, ALogP 3.27, HBA 6, HBD 3, PSA 128.5, QED 0.34
Compound (SMILES): CC(C)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIKey: CBPJQFCAFFNICX-LJQANCHMSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 353.42, ALogP 4.02, HBA 3, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(N(Cc3ccccc3-c3cccc(C(=N)N)c3)S(C)(=O)=O)cc2)CC1
InChIKey: SAJZWUHSNFZVPD-UHFFFAOYSA-N
Target: Anionic trypsin-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00763
Assay: Inhibitory concentration against trypsin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.67, ALogP 4.44, HBA 5, HBD 3, PSA 123.57, QED 0.3
Compound (SMILES): CO/N=C/C1=CCCN(C)C1
InChIKey: YMMXHEYLRHNXAB-RMKNXTFCSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to human cloned muscarinic M5 receptor expressed in CHO cells
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 154.21, ALogP 0.88, HBA 3, HBD 0, PSA 24.83, QED 0.44
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(N(Cc3cc(C)n(-c4cccc(C(=N)N)c4)n3)S(C)(=O)=O)cc2)CC1
InChIKey: KMVBQTLUYWSPIQ-UHFFFAOYSA-N
Target: Anionic trypsin-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00763
Assay: Inhibitory concentration against trypsin
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 523.66, ALogP 3.27, HBA 7, HBD 3, PSA 141.39, QED 0.31
Compound (SMILES): CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1
InChIKey: KQXKVJAGOJTNJS-HNNXBMFYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 291.44, ALogP 3.47, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(N(Cc3cccc(-c4cccc(C(=N)N)c4)c3)S(C)(=O)=O)cc2)CC1
InChIKey: NSNKLQDKIRIFBD-UHFFFAOYSA-N
Target: Anionic trypsin-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00763
Assay: Inhibitory concentration against trypsin
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 519.67, ALogP 4.44, HBA 5, HBD 3, PSA 123.57, QED 0.3
Compound (SMILES): COc1oc(=O)c2cc(N)ccc2c1Cl
InChIKey: AMDGKLWVCUXONP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 225.63, ALogP 2.04, HBA 4, HBD 1, PSA 65.46, QED 0.75
Compound (SMILES): N#C[C@H](CCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
InChIKey: MXYZRWQQCYFNLZ-VXKWHMMOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human Cathepsin B using Z-Phe-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki = 7847 nM (pChEMBL 5.110000133514404)
Descriptors: MW 426.56, ALogP 3.01, HBA 4, HBD 2, PSA 94.46, QED 0.67
Compound (SMILES): [N-]=[N+]=Nc1ccc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1I
InChIKey: DGGQFCKCVDYJDO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro inhibition of [3H]DPAT (1 nM) binding to 5-HT1A receptor from bovine hippocampus
Measurement: Ki = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 501.29, ALogP 5.62, HBA 3, HBD 0, PSA 55.24, QED 0.23
Compound (SMILES): C(=C1CCNCC1)c1c[nH]cn1
InChIKey: JMLMXWQMJKUERA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-R-methylhistamine binding to SK-N-MC cell membranes expressing human H3 receptor
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 163.22, ALogP 1.18, HBA 2, HBD 2, PSA 40.71, QED 0.65
Compound (SMILES): [N-]=[N+]=Nc1cccc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIKey: QBWDPICEHBTNKL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro inhibition of [3H]DPAT (1 nM) binding to 5-HT1A receptor from bovine hippocampus
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 375.4, ALogP 5.01, HBA 3, HBD 0, PSA 55.24, QED 0.42
Compound (SMILES): Cc1nc(CN2CCN(c3nc(NCCc4ccc(O)cc4)nc(N(C)CCCc4ccc(Cl)cc4)n3)CC2)cs1
InChIKey: PVIFHDOPIPOZGE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist effect on transcriptional activation in T47D cells expressing estrogen receptor alpha
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 593.2, ALogP 5.04, HBA 10, HBD 2, PSA 93.54, QED 0.23
Compound (SMILES): CNCC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: RTHCYVBBDHJXIQ-MRXNPFEDSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity against norepinephrine transporter (NET) by displacement of [3H]nisoxetine in male wistar rats
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 309.33, ALogP 4.44, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): Nc1ccc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1I
InChIKey: SRQUFBCRUHYBHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro inhibition of [3H]5-HT (2 nM) binding to 5-hydroxytryptamine 1A receptor from bovine hippocampus
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 475.3, ALogP 4.26, HBA 3, HBD 1, PSA 32.5, QED 0.53
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CN3CCN(C[C@@H](O)COc4ccc5sc(C)nc5c4)CC3)ccc21
InChIKey: WYMUHCAWPDYRJQ-HSZRJFAPSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of cytochrome P450 2C9 of isolated guinea pig heart
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 557.72, ALogP 4.73, HBA 8, HBD 2, PSA 82.86, QED 0.27
Compound (SMILES): c1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: DWYHDSLIWMUSOO-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 194.24, ALogP 3.23, HBA 1, HBD 1, PSA 28.68, QED 0.63
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccccc2)N2CCN(Cc3ccccc3)CC2)cc1.O=C(O)C(=O)O
InChIKey: MGSNXYJVJSGMCK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity using strips of guinea pig ileum longitudinal muscle myenteric plexus.
Measurement: IC50 = 9850 nM (pChEMBL 5.010000228881836)
Descriptors: MW 441.62, ALogP 5.08, HBA 3, HBD 0, PSA 26.79, QED 0.49
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)C[C@H]1C
InChIKey: WGIDFDFAOQVAHY-UFPGJGBJSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 419.61, ALogP 4.84, HBA 3, HBD 0, PSA 26.79, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccc(OC(c2ccccc2)C2CCNCC2)cc1
InChIKey: MMHUEYFGJWFVND-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity against norepinephrine transporter (NET) by displacement of [3H]nisoxetine in male wistar rats
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 312.37, ALogP 3.71, HBA 4, HBD 1, PSA 64.4, QED 0.67
Compound (SMILES): C=CCN1CCN(C(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)CC1.O=C(O)C(=O)O
InChIKey: BZUGHJHEYULBOF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity using strips of guinea pig ileum longitudinal muscle myenteric plexus.
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 421.59, ALogP 4.07, HBA 4, HBD 0, PSA 36.02, QED 0.57
Compound (SMILES): Cc1ccc(-c2csc(N=C(N)N)n2)cc1
InChIKey: ZDGAXVHTLHPERL-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 232.31, ALogP 2.02, HBA 3, HBD 2, PSA 77.29, QED 0.61
Compound (SMILES): Oc1ccc(CCNc2nc(SCCCc3ccc(Cl)cc3)nc(N3CCNCC3)n2)cc1
InChIKey: AIBKIFHSQQYXLG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist effect on transcriptional activation in T47D cells expressing estrogen receptor alpha
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 485.06, ALogP 4.02, HBA 8, HBD 3, PSA 86.2, QED 0.29
Compound (SMILES): CN(C[C@@H]1C[C@@H]1c1ccccc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCNCC2)n1
InChIKey: SNKMXSCMYMYPLC-JTHBVZDNSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist effect on transcriptional activation in T47D cells expressing estrogen receptor alpha
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 459.6, ALogP 2.88, HBA 8, HBD 3, PSA 89.44, QED 0.45
Compound (SMILES): Fc1ccccc1OC(c1ccccc1)C1CCNCC1
InChIKey: IRVFAMCTNGNNCP-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity against norepinephrine transporter (NET) by displacement of [3H]nisoxetine in male wistar rats
Measurement: Ki = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 285.36, ALogP 3.95, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4cccc(-c5ccccc5)c4)CC3)ccc2s1
InChIKey: SZRMSHBRXJWBFG-RUZDIDTESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of cytochrome P450 2C9 of isolated guinea pig heart
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 516.67, ALogP 4.27, HBA 7, HBD 2, PSA 77.93, QED 0.35
Compound (SMILES): COc1ccc(-c2csc(N=C(N)N)n2)cc1
InChIKey: LFCQUNMSNZYLTF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 248.31, ALogP 1.72, HBA 4, HBD 2, PSA 86.52, QED 0.64
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CC(=O)O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: YOZBAOXLTILTGR-PXIRGPTDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory activity against Mouse vas deferens smooth muscle
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 802.93, ALogP -1.94, HBA 12, HBD 10, PSA 301.24, QED 0.09
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4ccc(-c5ccccc5)cc4)CC3)ccc2s1
InChIKey: SYEUUCQERNUTBQ-RUZDIDTESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of cytochrome P450 2C9 of isolated guinea pig heart
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 516.67, ALogP 4.27, HBA 7, HBD 2, PSA 77.93, QED 0.35
Compound (SMILES): Clc1cccc(OC(c2ccccc2)C2CCNCC2)c1
InChIKey: XWKDJWUGOIMATK-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity against norepinephrine transporter (NET) by displacement of [3H]nisoxetine in male wistar rats
Measurement: Ki = 55.8 nM (pChEMBL 7.25)
Descriptors: MW 301.82, ALogP 4.46, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): CN(CCCc1ccc(F)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCNCC2)n1
InChIKey: XYHKCYDTSYOWPV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist effect on transcriptional activation in T47D cells expressing estrogen receptor alpha
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 465.58, ALogP 2.85, HBA 8, HBD 3, PSA 89.44, QED 0.42
Compound (SMILES): N#Cc1cccc(OC(c2ccccc2)C2CCNCC2)c1
InChIKey: UPOLKOFRKCTCHD-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity against norepinephrine transporter (NET) by displacement of [3H]nisoxetine in male wistar rats
Measurement: Ki = 179.9 nM (pChEMBL 6.75)
Descriptors: MW 292.38, ALogP 3.68, HBA 3, HBD 1, PSA 45.05, QED 0.93
Compound (SMILES): Fc1cccc(OC(c2ccccc2)C2CCNCC2)c1
InChIKey: FDHPZDXAAGIHFC-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity against norepinephrine transporter (NET) by displacement of [3H]nisoxetine in male wistar rats
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 285.36, ALogP 3.95, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4c(C)cccc4C)CC3)ccc2s1
InChIKey: YZXYDKIBYWKPNU-HXUWFJFHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of cytochrome P450 2C9 of isolated guinea pig heart
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 468.62, ALogP 3.22, HBA 7, HBD 2, PSA 77.93, QED 0.53
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C(C(=O)O)C1)N(C)C
InChIKey: BRXVFOPLSZGHJP-LBAQZLPGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro antagonist activity against electrically induced smooth muscle contraction in GPI; absence of activity
Measurement: Kd = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 396.49, ALogP 2.69, HBA 4, HBD 2, PSA 81.08, QED 0.81
Compound (SMILES): CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCNCC2)n1
InChIKey: HDYBQLAEZFTWNQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist effect on transcriptional activation in T47D cells expressing estrogen receptor alpha
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 482.03, ALogP 3.36, HBA 8, HBD 3, PSA 89.44, QED 0.41
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(O)(O)=S)OC
InChIKey: AYKYANCQUONAPE-NRFANRHFSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Agonist activity at human LPA5 receptor transfected in HEK293 cells after 1 hr by TGFalpha shedding assay in presence of Ki16425
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 468.64, ALogP 6.03, HBA 5, HBD 2, PSA 85.22, QED 0.11
Compound (SMILES): CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCN(CCO)CC2)n1
InChIKey: FFIKIRZWTPILOL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist effect on transcriptional activation in T47D cells expressing estrogen receptor alpha
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 526.09, ALogP 3.07, HBA 9, HBD 3, PSA 100.88, QED 0.33
Compound (SMILES): Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1
InChIKey: JBDGDEWWOUBZPM-XYPYZODXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: DRUGMATRIX: Transporter, Serotonin (5-Hydroxytryptamine) (SERT) radioligand binding (ligand: [3H] Paroxetine)
Measurement: Ki = 1802 nM (pChEMBL 5.739999771118164)
Descriptors: MW 378.11, ALogP 3.19, HBA 3, HBD 3, PSA 58.28, QED 0.71
Compound (SMILES): CC(C)(Oc1ccc(CCCN(CCc2c(F)cccc2Cl)C(=O)Nc2cccc(Cl)c2Cl)cc1)C(=O)O
InChIKey: YMWJDWJXIXITMD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity for Human PPAR alpha receptor in transcriptional activation assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 581.9, ALogP 7.74, HBA 3, HBD 2, PSA 78.87, QED 0.24
Compound (SMILES): CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc(C(C)=O)c1O
InChIKey: HBBVCKCCQCQCTJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity for Human PPAR gamma receptor in transcriptional activation assay
Measurement: EC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 402.44, ALogP 3.86, HBA 6, HBD 2, PSA 102.29, QED 0.41
Compound (SMILES): Fc1cccc(C(Oc2ccccc2F)C2CCNCC2)c1
InChIKey: CGFGPOSORWVEJK-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity against norepinephrine transporter (NET) by displacement of [3H]nisoxetine in male wistar rats
Measurement: Ki = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 303.35, ALogP 4.08, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Brc1ccc(OC(c2ccccc2)C2CCNCC2)cc1
InChIKey: MCGNJPDUTMUJIM-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity against norepinephrine transporter (NET) by displacement of [3H]nisoxetine in male wistar rats
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 346.27, ALogP 4.57, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): C[C@H](c1ccc2ccccc2c1)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: BCXQZFAVVLDMBN-XJUMNFRESA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity at human Somatostatin receptor type 4 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1120.36
Compound (SMILES): CCCCCC[Se](=O)(=O)CC(=O)C(F)(F)F
InChIKey: QWLJZMGMBXLORJ-UHFFFAOYSA-N
Target: CG8425-PA [Drosophila melanogaster] (SINGLE PROTEIN), Drosophila melanogaster
UniProt: A1ZA98
Assay: In vitro inhibition of Trichoplusia Juvenile Hormone Esterase.
Measurement: IC50 = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 307.17
Compound (SMILES): CCCCCC[Se](=O)CC(=O)C(F)(F)F
InChIKey: QTOSDEKHSYHUAT-UHFFFAOYSA-N
Target: CG8425-PA [Drosophila melanogaster] (SINGLE PROTEIN), Drosophila melanogaster
UniProt: A1ZA98
Assay: In vitro inhibition of Trichoplusia Juvenile Hormone Esterase.
Measurement: IC50 = 0.537 nM (pChEMBL 9.270000457763672)
Descriptors: MW 291.17
Compound (SMILES): CCCCCC[Se]CC(=O)C(F)(F)F
InChIKey: BMOVRSNYGHMRBE-UHFFFAOYSA-N
Target: CG8425-PA [Drosophila melanogaster] (SINGLE PROTEIN), Drosophila melanogaster
UniProt: A1ZA98
Assay: In vitro inhibition of Trichoplusia Juvenile Hormone Esterase.
Measurement: IC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 275.17
Compound (SMILES): CCCCCCSCC(=O)C(F)(F)F
InChIKey: JKYLDTTWQQEIHX-UHFFFAOYSA-N
Target: CG8425-PA [Drosophila melanogaster] (SINGLE PROTEIN), Drosophila melanogaster
UniProt: A1ZA98
Assay: In vitro inhibition of Trichoplusia Juvenile Hormone Esterase.
Measurement: IC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 228.28, ALogP 3.43, HBA 2, HBD 0, PSA 17.07, QED 0.62
Compound (SMILES): C[C@H](c1ccc2ccccc2c1)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccc(I)cc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: SRWRECPRSPQRGZ-SLMGJGRXSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity at human Somatostatin receptor type 4 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1230.26
Compound (SMILES): Fc1cc(F)cc(OC(c2ccccc2)C2CCNCC2)c1
InChIKey: LMQZPTBDMFOAIM-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity against norepinephrine transporter (NET) by displacement of [3H]nisoxetine in male wistar rats
Measurement: Ki = 385.9 nM (pChEMBL 6.409999847412109)
Descriptors: MW 303.35, ALogP 4.08, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Clc1cc(Cl)c(OCC#CI)cc1Cl
InChIKey: CTETYYAZBPJBHE-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 361.39, ALogP 4.42, HBA 1, HBD 0, PSA 9.23, QED 0.43
Compound (SMILES): FC(F)(F)c1ccc(OC(c2ccccc2)C2CCNCC2)cc1
InChIKey: GWXNFOIUHHZIIQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to the serotonin transporter (SERT) measured by displacement of [3H]paroxetine in male wistar rats
Measurement: Ki = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 335.37, ALogP 4.83, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): C[C@H](c1ccc2ccccc2c1)[C@@H]1NC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: FRRHAEYBCSZQBN-KOMWQOKNSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity at human Somatostatin receptor type 4 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 1282.56
Compound (SMILES): Fc1ccc(OC(c2ccccc2)C2CCNCC2)cc1
InChIKey: LTJYRADDZMINOQ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity against norepinephrine transporter (NET) by displacement of [3H]nisoxetine in male wistar rats
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 285.36, ALogP 3.95, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): C[C@@H](O)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H]([C@@H](C)c2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: FRRHAEYBCSZQBN-FCDSTRJXSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity at human Somatostatin receptor type 4 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 1282.56