lovingscience/chembl-v37-raw-activities huggingface dataset:
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(I)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: CAZXDBJBVRZERN-ZLOGYFEASA-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1230.26
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CCCC[C@H]2C1
InChIKey: ZMMPBZMELZHMIT-LBAUFKAWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity to Opioid receptor kappa 1 in guinea pig cortex using [3H]EKC as radioligand
Measurement: Ki = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 245.37, ALogP 3.16, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): Clc1ccccc1CN[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1
InChIKey: LURXNRSWKKLLDE-KAYWLYCHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Ability to displace the binding of [3H]-Senktide to Tachykinin receptor 3 in rat cerebral cortex membranes was determined.
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 417, ALogP 5.72, HBA 2, HBD 1, PSA 15.27, QED 0.55
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](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccc(I)cc2)NC1=O
InChIKey: SRWRECPRSPQRGZ-ZLOGYFEASA-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1230.26
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](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: UBXOOTKAVKDGCQ-ZLOGYFEASA-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 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 1120.36
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(O)cc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: UBXOOTKAVKDGCQ-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 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 1120.36
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 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 = 8.7 nM (pChEMBL 8.0600004196167)
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 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: 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 = 127.8 nM (pChEMBL 6.889999866485596)
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 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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1230.26
Compound (SMILES): CCCCCCCCC(=O)C(F)(F)F
InChIKey: OQHGRUHRHLFMBX-UHFFFAOYSA-N
Target: CG8425-PA [Drosophila melanogaster] (SINGLE PROTEIN), Drosophila melanogaster
UniProt: A1ZA98
Assay: In vitro inhibition of Trichoplusia Juvenile Hormone Esterase.
Measurement: IC50 = 6760.83 nM (pChEMBL 5.170000076293945)
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: CG8425-PA [Drosophila melanogaster] (SINGLE PROTEIN), Drosophila melanogaster
UniProt: A1ZA98
Assay: In vitro inhibition of Trichoplusia Juvenile Hormone Esterase.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 192.25, ALogP 3.57, HBA 1, HBD 0, PSA 17.07, QED 0.54
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 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 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 1120.36
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 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 = 0.53 nM (pChEMBL 9.279999732971191)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity towards human Somatostatin receptor type 4 using 125I-[Leu,DTrp,Tyr]SRIF-28 as radioligand
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity towards human Somatostatin receptor type 4 using 125I-[Leu,DTrp,Tyr]SRIF-28 as radioligand
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
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 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 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 1119.38
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(-c3ccc(F)cc3)c(C(F)(F)F)n2)cc1
InChIKey: ZFOJSDBIQICCNR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX 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): O=C(O)c1cnc2ccccc2n1
InChIKey: UPUZGXILYFKSGE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
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: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Ability to displace the binding of [3H]-Senktide to Tachykinin receptor 3 in rat cerebral cortex 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-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 412.58, ALogP 5.08, HBA 3, HBD 1, PSA 24.5, QED 0.59
Compound (SMILES): Cc1ccccc1CN[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1
InChIKey: KHWRHXNNDGPGGG-VSGBNLITSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Ability to displace the binding of [3H]-Senktide to Tachykinin receptor 3 in rat cerebral cortex 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): Clc1ccccc1CCCN[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1
InChIKey: RGXKBMFDOAFNBV-FQLXRVMXSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Ability to displace the binding of [3H]-Senktide to Tachykinin receptor 3 in rat cerebral cortex 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: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Ability to displace the binding of [3H]-Senktide to Tachykinin receptor 3 in rat cerebral cortex 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: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Ability to displace the binding of [3H]-Senktide to Tachykinin receptor 3 in rat cerebral cortex 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): Fc1ccccc1CN[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1
InChIKey: AWHGFLZRMMYOLB-KAYWLYCHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Ability to displace the binding of [3H]-Senktide to Tachykinin receptor 3 in rat cerebral cortex 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: 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 = 11186.6 nM (pChEMBL 4.949999809265137)
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), Homo sapiens
UniProt: P00797
Assay: Concentration required for 50% inhibition of dog plasma renin
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Ability to displace the binding of [3H]-Senktide to Tachykinin receptor 3 in rat cerebral cortex 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: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Ability to displace the binding of [3H]-Senktide to Tachykinin receptor 3 in rat cerebral cortex 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): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1CCCCC1Cl)C(=O)N[C@H](CO)Cc1ccccc1
InChIKey: KXSOQMHDLFEJHM-MQOBTFNZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 214.21, ALogP 0.58, HBA 5, HBD 1, PSA 88.37, QED 0.58
Compound (SMILES): CCCCCCNCC(=O)C(F)(F)F
InChIKey: VLSZWXFKEIUTAT-UHFFFAOYSA-N
Target: CG8425-PA [Drosophila melanogaster] (SINGLE PROTEIN), Drosophila melanogaster
UniProt: A1ZA98
Assay: In vitro inhibition of Trichoplusia Juvenile Hormone Esterase.
Measurement: IC50 = 74.13 nM (pChEMBL 7.130000114440918)
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: CG8425-PA [Drosophila melanogaster] (SINGLE PROTEIN), Drosophila melanogaster
UniProt: A1ZA98
Assay: In vitro inhibition of Trichoplusia Juvenile Hormone Esterase.
Measurement: IC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 244.28, ALogP 2.45, HBA 2, HBD 0, PSA 40.13, QED 0.51
Compound (SMILES): CCc1cccc(CC)c1N1C(=O)c2cccc(O)c2C1=O
InChIKey: VAFOPKPKVXACDA-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibitory activity against aminopeptidase N (APN) in human acute lymphoblastic leukemia MOLT-4 cell line
Measurement: IC50 = 34500 nM (pChEMBL 4.460000038146973)
Descriptors: MW 295.34, ALogP 3.32, HBA 3, HBD 1, PSA 57.61, QED 0.88
Compound (SMILES): CCCCCCCC(F)(F)C(=O)C(F)(F)F
InChIKey: QNQITXCXUKBZRB-UHFFFAOYSA-N
Target: CG8425-PA [Drosophila melanogaster] (SINGLE PROTEIN), Drosophila melanogaster
UniProt: A1ZA98
Assay: In vitro inhibition of Trichoplusia Juvenile Hormone Esterase.
Measurement: IC50 = 5.248 nM (pChEMBL 8.279999732971191)
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: CG8425-PA [Drosophila melanogaster] (SINGLE PROTEIN), Drosophila melanogaster
UniProt: A1ZA98
Assay: In vitro inhibition of Trichoplusia Juvenile Hormone Esterase.
Measurement: IC50 = 83.18 nM (pChEMBL 7.079999923706055)
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: CG8425-PA [Drosophila melanogaster] (SINGLE PROTEIN), Drosophila melanogaster
UniProt: A1ZA98
Assay: In vitro inhibition of Trichoplusia Juvenile Hormone Esterase.
Measurement: IC50 = 35481.34 nM (pChEMBL 4.449999809265137)
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 = 8.128 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: CG8425-PA [Drosophila melanogaster] (SINGLE PROTEIN), Drosophila melanogaster
UniProt: A1ZA98
Assay: In vitro inhibition of Trichoplusia Juvenile Hormone Esterase.
Measurement: IC50 = 147.91 nM (pChEMBL 6.829999923706055)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards factor Xa
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 471.56, ALogP 3.89, HBA 5, HBD 3, PSA 115.73, QED 0.39
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1)c1ccccc1Cl
InChIKey: YECFTEONBCBTGK-CLJLJLNGSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Ability to displace the binding of [3H]-Senktide to Tachykinin receptor 3 in rat cerebral cortex 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: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Ability to displace the binding of [3H]-Senktide to Tachykinin receptor 3 in rat cerebral cortex 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: Anionic trypsin-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00763
Assay: Inhibitory concentration against trypsin
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
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: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 495.6, ALogP 4.2, HBA 4, HBD 4, PSA 103.45, QED 0.36
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: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 353.42, ALogP 4.02, HBA 3, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): CO/N=C/C1=CCCN(C)C1
InChIKey: YMMXHEYLRHNXAB-RMKNXTFCSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human m1 muscarinic acetylcholine receptor expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 154.21, ALogP 0.88, HBA 3, HBD 0, PSA 24.83, QED 0.44
Compound (SMILES): CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1
InChIKey: KQXKVJAGOJTNJS-HNNXBMFYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
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): COc1oc(=O)c2cc(N)ccc2c1Cl
InChIKey: AMDGKLWVCUXONP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L using Z-Phe-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki = 2536 nM (pChEMBL 5.599999904632568)
Descriptors: MW 426.56, ALogP 3.01, HBA 4, HBD 2, PSA 94.46, QED 0.67
Compound (SMILES): Cc1nc(CN2CCN(c3nc(NCCc4ccc(O)cc4)nc(N(C)CCCc4ccc(Cl)cc4)n3)CC2)cs1
InChIKey: PVIFHDOPIPOZGE-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro inhibition of 1 nM 17-beta-estradiol induced transcriptional activation in T47D cells expressing estrogen receptor beta
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
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: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter (DAT) by displacement of [3H]WIN-35428 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): c1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: DWYHDSLIWMUSOO-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity using electrically induced smooth muscle contraction of mouse vas deferens.
Measurement: IC50 = 25.7 nM (pChEMBL 7.590000152587891)
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 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 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: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter (DAT) by displacement of [3H]WIN-35428 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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity using electrically induced smooth muscle contraction of mouse vas deferens.
Measurement: IC50 = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 421.59, ALogP 4.07, HBA 4, HBD 0, PSA 36.02, QED 0.57
Compound (SMILES): Oc1ccc(CCNc2nc(SCCCc3ccc(Cl)cc3)nc(N3CCNCC3)n2)cc1
InChIKey: AIBKIFHSQQYXLG-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro inhibition of 1 nM 17-beta-estradiol induced transcriptional activation in T47D cells expressing estrogen receptor beta
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro inhibition of 1 nM 17-beta-estradiol induced transcriptional activation in T47D cells expressing estrogen receptor beta
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter (DAT) by displacement of [3H]WIN-35428 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): Clc1cccc(OC(c2ccccc2)C2CCNCC2)c1
InChIKey: XWKDJWUGOIMATK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter (DAT) by displacement of [3H]WIN-35428 in male wistar rats
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro inhibition of 1 nM 17-beta-estradiol induced transcriptional activation in T47D cells expressing estrogen receptor beta
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
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: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter (DAT) by displacement of [3H]WIN-35428 in male wistar rats
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter (DAT) by displacement of [3H]WIN-35428 in male wistar rats
Measurement: Ki = 461.3 nM (pChEMBL 6.340000152587891)
Descriptors: MW 285.36, ALogP 3.95, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCNCC2)n1
InChIKey: HDYBQLAEZFTWNQ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro inhibition of 1 nM 17-beta-estradiol induced transcriptional activation in T47D cells expressing estrogen receptor beta
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99677
Assay: Agonist activity at human LPA4 receptor transfected in HEK293 cells after 1 hr by TGFalpha shedding assay in presence of Ki16425
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro inhibition of 1 nM 17-beta-estradiol induced transcriptional activation in T47D cells expressing estrogen receptor beta
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
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: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of beta-glucocerebrosidase in human fibroblast lysate using 4-methylumbelliferyl beta-D-glycopyranoside as substrate by fluorimetric analysis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity for Human PPAR gamma receptor in transcriptional activation assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity for Human PPAR delta receptor in transcriptional activation assay
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
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: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter (DAT) by displacement of [3H]WIN-35428 in male wistar rats
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
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: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter (DAT) by displacement of [3H]WIN-35428 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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity at human Somatostatin receptor type 5 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1120.36
Compound (SMILES): CCCCCCSCC(=O)C(F)(F)F
InChIKey: JKYLDTTWQQEIHX-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1 after 24 hrs
Measurement: Ki = 5.248 nM (pChEMBL 8.279999732971191)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity at human Somatostatin receptor type 5 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1230.26
Compound (SMILES): Fc1cc(F)cc(OC(c2ccccc2)C2CCNCC2)c1
InChIKey: LMQZPTBDMFOAIM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter (DAT) by displacement of [3H]WIN-35428 in male wistar rats
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: DRUGMATRIX: Opiate kappa (OP2, KOP) radioligand binding (ligand: [3H] Diprenorphine)
Measurement: IC50 = 1147 nM (pChEMBL 5.940000057220459)
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: 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 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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity at human Somatostatin receptor type 5 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1282.56
Compound (SMILES): Fc1ccc(OC(c2ccccc2)C2CCNCC2)cc1
InChIKey: LTJYRADDZMINOQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter (DAT) by displacement of [3H]WIN-35428 in male wistar rats
Measurement: Ki = 253.4 nM (pChEMBL 6.599999904632568)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity at human Somatostatin receptor type 5 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 1282.56
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(I)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: CAZXDBJBVRZERN-ZLOGYFEASA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity at human Somatostatin receptor type 5 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1230.26
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](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccc(I)cc2)NC1=O
InChIKey: SRWRECPRSPQRGZ-ZLOGYFEASA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity at human Somatostatin receptor type 5 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1230.26
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](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: UBXOOTKAVKDGCQ-ZLOGYFEASA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity at human Somatostatin receptor type 5 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 1120.36
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(O)cc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: UBXOOTKAVKDGCQ-SLMGJGRXSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity at human Somatostatin receptor type 5 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 1120.36
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity at human Somatostatin receptor type 5 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 = 101 nM (pChEMBL 7)
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 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter (DAT) by displacement of [3H]WIN-35428 in male wistar rats
Measurement: Ki = 112.8 nM (pChEMBL 6.949999809265137)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity at human Somatostatin receptor type 5 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1230.26
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity at human Somatostatin receptor type 5 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1120.36
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity at human Somatostatin receptor type 5 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity towards human Somatostatin receptor type 5 using 125I-[Leu,DTrp,Tyr]SRIF-28 as radioligand
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity towards human Somatostatin receptor type 5 using 125I-[Leu,DTrp,Tyr]SRIF-28 as radioligand
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity at human Somatostatin receptor type 5 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1119.38
Compound (SMILES): O=C(O)c1cnc2ccccc2n1
InChIKey: UPUZGXILYFKSGE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
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]1C(c1ccccc1)c1ccccc1
InChIKey: FLNYLINBEZROPL-VSGBNLITSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Ability to displace the binding of [3H]-Senktide to Tachykinin receptor 3 in rat cerebral cortex membranes was determined.
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 412.58, ALogP 5.08, HBA 3, HBD 1, PSA 24.5, QED 0.59
Compound (SMILES): CN1CCC(=C2c3ccccc3Sc3ccccc32)CC1
InChIKey: NZLVRVYNQYGMAB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
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), Homo sapiens
UniProt: P00797
Assay: Concentration required for 50% inhibition of sheep plasma renin
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 680.86, ALogP 0.4, HBA 10, HBD 8, PSA 222.17, QED 0.11
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 = 66 nM (pChEMBL 7.179999828338623)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 214.21, ALogP 0.58, HBA 5, HBD 1, PSA 88.37, QED 0.58
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: Inhibition of pig liver carboxylesterase after 5 mins
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 244.28, ALogP 2.45, HBA 2, HBD 0, PSA 40.13, QED 0.51
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=S)OC
InChIKey: AYKYANCQUONAPE-OAQYLSRUSA-N
Target: Lysophosphatidic acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99677
Assay: Agonist activity at human LPA4 receptor transfected in HEK293 cells after 1 hr by TGFalpha shedding assay in presence of Ki16425
Measurement: EC50 = 4.9 nM (pChEMBL 8.3100004196167)
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: Inhibition of pig liver carboxylesterase after 5 mins
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 471.56, ALogP 3.89, HBA 5, HBD 3, PSA 115.73, QED 0.39
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 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 495.6, ALogP 4.2, HBA 4, HBD 4, PSA 103.45, QED 0.36
Compound (SMILES): CC(C)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIKey: CBPJQFCAFFNICX-LJQANCHMSA-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 353.42, ALogP 4.02, HBA 3, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1
InChIKey: KQXKVJAGOJTNJS-HNNXBMFYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
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): c1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: DWYHDSLIWMUSOO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 194.24, ALogP 3.23, HBA 1, HBD 1, PSA 28.68, QED 0.63
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 419.61, ALogP 4.84, HBA 3, HBD 0, PSA 26.79, QED 0.57
Compound (SMILES): c1ccc(C(Oc2cccc3ccccc23)C2CCNCC2)cc1
InChIKey: KPDJDJHGSVDTMY-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 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 317.43, ALogP 4.96, HBA 2, HBD 1, PSA 21.26, QED 0.73