lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: PJMPHNIQZUBGLI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against mu-opiate receptor (human) using [3H]DAMGO radioligand
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 336.48, ALogP 4.14, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CC(C)[C@H]1[C@@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
InChIKey: DYRQCFKJNPXYSL-QXWHLYFESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease.
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 605.84, ALogP 3.69, HBA 7, HBD 3, PSA 125.04, QED 0.39
Compound (SMILES): Nc1cc(Cl)nc2c1ncn2C1CCC(CO)O1
InChIKey: YVHAWFAZBNGIEP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to adenosine A2A receptor in rat striatal membranes by measuring displacement of specific [3H]-CGS- 21680 as radioligand
Measurement: Ki = 55500 nM (pChEMBL 4.260000228881836)
Descriptors: MW 268.7, ALogP 1.34, HBA 6, HBD 2, PSA 86.19, QED 0.8
Compound (SMILES): c1ccc(-c2nnc(-c3ccccc3)nn2)cc1
InChIKey: XAUWSIIGUUMHQQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 234.26, ALogP 2.6, HBA 4, HBD 0, PSA 51.56, QED 0.68
Compound (SMILES): CN1CCN(c2ncccc2F)CC1
InChIKey: KZNJAAWCEFRAPW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Binding activity against alpha-1 adrenergic receptor from calf cerebral cortex, using [3H]-prazosin as the radioligand
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 195.24, ALogP 0.97, HBA 3, HBD 0, PSA 19.37, QED 0.67
Compound (SMILES): Nc1nc(NCCc2ccccc2)nc2c1ncn2C1CC(O)C(O)C1O
InChIKey: OZCCPYHYSIPRDM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to adenosine A2A receptor in rat striatal membranes by measuring displacement of specific [3H]-CGS- 21680 as radioligand
Measurement: Ki = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 370.41, ALogP 0.09, HBA 9, HBD 5, PSA 142.34, QED 0.43
Compound (SMILES): CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
InChIKey: YASAKCUCGLMORW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity for murine PPAR gamma receptor in transcriptional activation assay
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 357.44, ALogP 2.49, HBA 6, HBD 1, PSA 71.53, QED 0.82
Compound (SMILES): c1ccc(N2CCNCC2)nc1
InChIKey: GZRKXKUVVPSREJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Binding activity against alpha-1 adrenergic receptor from calf cerebral cortex, using [3H]-prazosin as the radioligand
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 163.22, ALogP 0.49, HBA 3, HBD 1, PSA 28.16, QED 0.65
Compound (SMILES): CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
InChIKey: DYRQCFKJNPXYSL-XHTFZTLQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease.
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 605.84, ALogP 3.69, HBA 7, HBD 3, PSA 125.04, QED 0.39
Compound (SMILES): C[C@H](N)C(=O)O
InChIKey: QNAYBMKLOCPYGJ-REOHCLBHSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 89.09, ALogP -0.58, HBA 2, HBD 2, PSA 63.32, QED 0.45
Compound (SMILES): CC(Oc1c(Cl)cccc1Cl)C1=NCCN1
InChIKey: KSMAGQUYOIHWFS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.14, ALogP 2.76, HBA 3, HBD 1, PSA 33.62, QED 0.91
Compound (SMILES): Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1
InChIKey: MRBDMNSDAVCSSF-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22909
Assay: The compound was tested for binding affinity against alpha-2D adrenergic receptor, from rat clones.
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 281.36, ALogP 2.84, HBA 4, HBD 2, PSA 47.86, QED 0.91
Compound (SMILES): O=C1O[C@H](CO)CN1n1cccc1
InChIKey: SITMGBVDSOSSTH-ZETCQYMHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondrial Monoamine oxidase B (MAO-B) compared to toloxatone
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 182.18, ALogP -0.06, HBA 4, HBD 1, PSA 54.7, QED 0.7
Compound (SMILES): CC(Cc1ccccc1)Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O
InChIKey: RIRGCFBBHQEQQH-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  2233.68 nM (pChEMBL 5.651000022888184)
Descriptors: MW 385.42, ALogP 0.48, HBA 9, HBD 4, PSA 125.55, QED 0.48
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)C1CCOC1
InChIKey: JPWJMZNJZWAWDA-JPRBTODASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibitory concentration against HIV-1 protease
Measurement: IC50 = 0.054 nM (pChEMBL 10.270000457763672)
Descriptors: MW 683.89, ALogP 4.25, HBA 7, HBD 4, PSA 132.89, QED 0.24
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2C1CC(O)C(CO)S1
InChIKey: PHDLAANJDCSOQS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to adenosine A2A receptor in rat striatal membranes by measuring displacement of specific [3H]-CGS- 21680 as radioligand
Measurement: Ki = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 301.76, ALogP 0.42, HBA 8, HBD 3, PSA 110.08, QED 0.69
Compound (SMILES): FC(F)(F)Cn1ncnc1-c1ccccc1NCC1=NCCN1
InChIKey: WPXZJENXASTONP-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonism of human alpha-1B adrenergic receptor, expressed in rat 1 fibroblast cells
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 324.31, ALogP 1.92, HBA 6, HBD 2, PSA 67.13, QED 0.88
Compound (SMILES): Cc1nc(-c2ccccc2NCC2=NCCN2)n(C)n1
InChIKey: QHTWLQHVCYOHJB-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonism of human alpha-1B adrenergic receptor, expressed in rat 1 fibroblast cells
Measurement: EC50 < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 270.34, ALogP 1.2, HBA 6, HBD 2, PSA 67.13, QED 0.88
Compound (SMILES): CC(C)C1C2CCC(C2)C1N
InChIKey: SHXVJSFOJHMEEQ-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19328
Assay: Binding affinity for rat Alpha-2B adrenergic receptor
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 153.27, ALogP 2.02, HBA 1, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(=O)N[C@H](Cc1ccccc1)P(=O)(O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(C)C
InChIKey: TUKYSJHHBDCNFR-TYIKLNIISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity if the compound was determined against HIV protease
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 1135.44
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(=O)N[C@H](Cc1ccccc1)P(N)(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(C)C
InChIKey: NKEXROKZQNTBFE-TYIKLNIISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity if the compound was determined against HIV protease
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1134.46
Compound (SMILES): Cn1nccc1-c1ccccc1NCC1=NCCN1
InChIKey: QBNMURIWVMBLCJ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonism of human alpha-1B adrenergic receptor, expressed in rat 1 fibroblast cells
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 255.32, ALogP 1.5, HBA 5, HBD 2, PSA 54.24, QED 0.87
Compound (SMILES): CCCCCCC(C(C)O)n1cnc2c(N)cccc21
InChIKey: QVTWKVHAPMJSPW-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P00813
Assay: Inhibition constant (Ki) against Human erythrocyte adenosine deaminase
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 275.4, ALogP 3.51, HBA 4, HBD 2, PSA 64.07, QED 0.6
Compound (SMILES): CCCc1cc(Cl)c2oc(Cc3ccc(OC)cc3)c(C)c2c1O
InChIKey: PLRQEJPVGOQVSJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Concentration required for 50 % inhibition of arachidonic acid oxidation by rat 5-lipoxygenase
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 344.84, ALogP 5.65, HBA 3, HBD 1, PSA 42.6, QED 0.65
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CSXIDZJPJYRGSK-UJKKYYSESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [125I]BH-CCK- binding to peripheral cholecystokinin type B receptor from rat pancreatic acini
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 1092.24
Compound (SMILES): Cc1ccccc1CNc1ncnc2c1ncn2C1OC(CO)C(O)C1O
InChIKey: OOEMZCZWZXHBKW-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 21331.3 nM (pChEMBL 4.670000076293945)
Descriptors: MW 371.4, ALogP 0.36, HBA 9, HBD 4, PSA 125.55, QED 0.51
Compound (SMILES): CNC(=O)C1CC(n2cnc3c(NCc4cccc(I)c4)ncnc32)C(O)C1O
InChIKey: RIXRHKHRKDXAQQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity determined by displacement of specific binding of [125I]N-(4-amino-3-iodophenethyl)-adenosine in membranes of CHO cells stably transfected with the rat adenosine A3 receptor
Measurement: Ki = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 508.32, ALogP 1.07, HBA 8, HBD 4, PSA 125.19, QED 0.38
Compound (SMILES): Nc1ccc2[nH]ncc2c1
InChIKey: XBTOSRUBOXQWBO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 133.15, ALogP 1.15, HBA 2, HBD 2, PSA 54.7, QED 0.53
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LPAZXRXRLFFIFH-LMZFJFGWSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of 0.1 nM [3H]pCCK-8 from guinea pig pancreatic membranes
Measurement: Ki = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 1292.48
Compound (SMILES): COC[C@@H]1CN(c2ccc(OCC[C@H](O)C(F)(F)F)cc2)C(=O)O1
InChIKey: IALVDLPLCLFBCF-STQMWFEESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondrial Monoamine oxidase B (MAO-B) compared to toloxatone
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 349.31, ALogP 2.35, HBA 5, HBD 1, PSA 68.23, QED 0.82
Compound (SMILES): OCC1OC(n2cnc3c(NCc4ccco4)ncnc32)C(O)C1O
InChIKey: CAGLGYNQQSIUGX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 347.33, ALogP -0.36, HBA 10, HBD 4, PSA 138.69, QED 0.49
Compound (SMILES): Cc1c(C)c2ccc(OCc3nc(C(C)C)no3)cc2oc1=O
InChIKey: ATJSVKLWCNAWSW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against monoamine oxidase B (MAO-B) in rat brain homogenate.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 314.34, ALogP 3.5, HBA 6, HBD 0, PSA 78.36, QED 0.69
Compound (SMILES): Cc1c(C)c2ccc(OCc3ccc(F)cc3)cc2oc1=O
InChIKey: QHRPUOKUBRYYKI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against monoamine oxidase B (MAO-B) in rat brain homogenate.
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 298.31, ALogP 4.13, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): Cc1cccc(N2CC(CO)OC2=O)c1
InChIKey: MXUNKHLAEDCYJL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondrial Monoamine oxidase A (MAO-A) compared to toloxatone
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 207.23, ALogP 1.31, HBA 3, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): c1ccc2c(c1)CCCc1c[nH]nc1-2
InChIKey: YQWLSLWGRRGKTR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to recombinant human dopamine receptor D4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 184.24, ALogP 2.57, HBA 1, HBD 1, PSA 28.68, QED 0.67
Compound (SMILES): Cc1c(C)c2ccc(OCc3ccccn3)cc2oc1=O
InChIKey: ZWBIEHAPOZJWOH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against monoamine oxidase B (MAO-B) in rat brain homogenate.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 281.31, ALogP 3.38, HBA 4, HBD 0, PSA 52.33, QED 0.69
Compound (SMILES): Cc1c(C)c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2oc1=O
InChIKey: VQKCLHCOFRYADD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against monoamine oxidase B (MAO-B) in rat brain homogenate.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 348.32, ALogP 5.01, HBA 3, HBD 0, PSA 39.44, QED 0.62
Compound (SMILES): C[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
InChIKey: ZWBLHWHBSYSDFK-XUJNKOSYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested against S2-binding site of HIV-1 protease
Measurement: IC50 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 577.79, ALogP 3.06, HBA 7, HBD 3, PSA 125.04, QED 0.43
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CN2CCC1CC2
InChIKey: FEROPKNOYKURCJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Displacement of [3H]GR-113808 from rat striatum 5-hydroxytryptamine 4 receptor
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 309.8, ALogP 1.75, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): CC(C)S(=O)(=O)c1c(O)n(Cc2ccccc2)c(=O)c2ccccc12
InChIKey: GDCOKFHRGLVSMN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration that caused a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 1 activity as measured by PGE-2 production.
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 357.43, ALogP 2.94, HBA 5, HBD 1, PSA 76.37, QED 0.78
Compound (SMILES): CC(C)S(=O)(=O)c1c(O)n(Cc2ccc(F)c(F)c2)c(=O)c2ccc(Cl)cc12
InChIKey: YIDYOKGMLNVNKI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration that caused a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 1 activity as measured by PGE-2 production.
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 427.86, ALogP 3.87, HBA 5, HBD 1, PSA 76.37, QED 0.69
Compound (SMILES): CC(C)S(=O)(=O)c1c(O)n(Cc2ccccc2)c(=O)c2ccc(Cl)cc12
InChIKey: AACXOSPRTYPFDW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration that caused a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 1 activity as measured by PGE-2 production.
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 391.88, ALogP 3.59, HBA 5, HBD 1, PSA 76.37, QED 0.74
Compound (SMILES): CCCc1ccc2oc(Cc3ccc(OC)cc3)c(C)c2c1O
InChIKey: XPYAQHYZUKNZIT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Concentration required for 50 % inhibition of arachidonic acid oxidation by rat 5-lipoxygenase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 310.39, ALogP 5, HBA 3, HBD 1, PSA 42.6, QED 0.72
Compound (SMILES): CCCCC[C@H](O)c1cccc(OCc2ccc3ccccc3n2)c1
InChIKey: JRLOEMCOOZSCQP-QFIPXVFZSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 335.45, ALogP 5.43, HBA 3, HBD 1, PSA 42.35, QED 0.56
Compound (SMILES): Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1
InChIKey: ZRVUJXDFFKFLMG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 1 activity as measured by PGE-2 production (''++'' indicates 80-90% inhibition)
Measurement: IC50 = 36600 nM (pChEMBL 4.440000057220459)
Descriptors: MW 351.41, ALogP 1.95, HBA 6, HBD 2, PSA 99.6, QED 0.86
Compound (SMILES): Cn1ncnc1-c1ccccc1NCC1=NCCN1
InChIKey: PQDQNUQTCBVXHM-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonism of human alpha-1B adrenergic receptor, expressed in rat 1 fibroblast cells
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 256.31, ALogP 0.9, HBA 6, HBD 2, PSA 67.13, QED 0.85
Compound (SMILES): CCn1ccc(-c2ccccc2NCC2=NCCN2)n1
InChIKey: XQGXNWSIVZTZLW-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonism of human alpha-1B adrenergic receptor, expressed in rat 1 fibroblast cells
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 269.35, ALogP 1.98, HBA 5, HBD 2, PSA 54.24, QED 0.87
Compound (SMILES): CCCn1nccc1-c1ccccc1NCC1=NCCN1
InChIKey: HEOQNUWDRLFQCS-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonism of human alpha-1B adrenergic receptor, expressed in rat 1 fibroblast cells
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 283.38, ALogP 2.37, HBA 5, HBD 2, PSA 54.24, QED 0.86
Compound (SMILES): Cn1ccnc1-c1ccccc1NCC1=NCCN1
InChIKey: AXBPYZBFXDVVMS-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonism of human alpha-1B adrenergic receptor, expressed in rat 1 fibroblast cells
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 255.32, ALogP 1.5, HBA 5, HBD 2, PSA 54.24, QED 0.87
Compound (SMILES): Cc1ccc(-c2ccccc2NCC2=NCCN2)n1C
InChIKey: XEIJZOXXUFREDJ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonism of human alpha-1B adrenergic receptor, expressed in rat 1 fibroblast cells
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 268.36, ALogP 2.41, HBA 4, HBD 2, PSA 41.35, QED 0.89
Compound (SMILES): NC[C@H]1CN(n2cccc2)C(=O)O1
InChIKey: OZSRSVNLPCHFKO-ZETCQYMHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondrial Monoamine oxidase B (MAO-B) compared to toloxatone
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 181.19, ALogP -0.1, HBA 4, HBD 1, PSA 60.49, QED 0.69
Compound (SMILES): CCn1cccc1-c1ccccc1NCC1=NCCN1
InChIKey: RVBLRIXGADEXMC-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonism of human alpha-1B adrenergic receptor, expressed in rat 1 fibroblast cells
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 268.36, ALogP 2.59, HBA 4, HBD 2, PSA 41.35, QED 0.87
Compound (SMILES): COC[C@H]1CN(n2cccc2)C(=O)O1
InChIKey: RWCYHUWSHCXNRR-MRVPVSSYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondrial Monoamine oxidase A (MAO-A) compared to toloxatone
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 196.21, ALogP 0.59, HBA 4, HBD 0, PSA 43.7, QED 0.71
Compound (SMILES): CCCn1ncnc1-c1ccccc1NCC1=NCCN1
InChIKey: INARLERZKDBYDJ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonism of human alpha-1B adrenergic receptor, expressed in rat 1 fibroblast cells
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 284.37, ALogP 1.77, HBA 6, HBD 2, PSA 67.13, QED 0.85
Compound (SMILES): CCn1ncnc1-c1ccccc1NCC1=NCCN1
InChIKey: KJZVGIURRPLUKJ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonism of human alpha-1B adrenergic receptor, expressed in rat 1 fibroblast cells
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 270.34, ALogP 1.38, HBA 6, HBD 2, PSA 67.13, QED 0.86
Compound (SMILES): Cn1ccc(-c2ccccc2NCC2=NCCN2)n1
InChIKey: QBZZRVBTXBSWLN-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonism of human alpha-1B adrenergic receptor, expressed in rat 1 fibroblast cells
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 255.32, ALogP 1.5, HBA 5, HBD 2, PSA 54.24, QED 0.87
Compound (SMILES): FC(F)(F)Cn1nccc1-c1ccccc1NCC1=NCCN1
InChIKey: ZWAHQJYEXSYDNK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonism of human alpha-1B adrenergic receptor, expressed in rat 1 fibroblast cells
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 323.32, ALogP 2.53, HBA 5, HBD 2, PSA 54.24, QED 0.89
Compound (SMILES): CC(C)n1nccc1-c1ccccc1NCC1=NCCN1
InChIKey: APTMFOIALVJASZ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonism of human alpha-1B adrenergic receptor, expressed in rat 1 fibroblast cells
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 283.38, ALogP 2.54, HBA 5, HBD 2, PSA 54.24, QED 0.89
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1
InChIKey: RWJPHGJNZTXMGR-FBQZJRKBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 515.7, ALogP 3.27, HBA 6, HBD 3, PSA 100.13, QED 0.49
Compound (SMILES): COC[C@@H]1CN(n2cccc2)C(=O)O1
InChIKey: RWCYHUWSHCXNRR-QMMMGPOBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondrial Monoamine oxidase B (MAO-B) compared to toloxatone
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 196.21, ALogP 0.59, HBA 4, HBD 0, PSA 43.7, QED 0.71
Compound (SMILES): O=C(O)CC1CCCc2c1n(Cc1ccc(Cl)cc1)c1ccc(F)cc21
InChIKey: LHJWQVJJSYPRIX-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Tested in vitro for inhibition constant against TXA2 / PGH-2 receptor using [125I]PTA-OH binding affinity to human platelets
Measurement: Ki = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 371.84, ALogP 5.38, HBA 2, HBD 1, PSA 42.23, QED 0.67
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCCNC(=O)[C@H](NC(=O)OC(C)(C)C)CCC(=O)N[C@H](Cc2ccc(OS(=O)(=O)O)cc2)C(=O)N[C@@H](CCCC)C(=O)N1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: AXVBVGQXNNHYJJ-XDPRFSKJSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of 0.1 nM [3H]pCCK-8 from guinea pig pancreatic membranes
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 1274.46
Compound (SMILES): c1ccc2sc(C3(N4CCCC4)CCCCC3)cc2c1
InChIKey: NDVZYCXZMVQYBS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for radioligand [3H]BTCP displacement from dopamine transporter in rat forebrain
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 285.46, ALogP 5.16, HBA 2, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): c1ccc2sc(C3(N4CCCC4)CCCC3)cc2c1
InChIKey: YXPHLASIKQLEHR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]BTCP (1-[1-(2-benxo[b]thienyl)cyclohexyl]piperidine) from rat forebrain dopamine transporter
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 271.43, ALogP 4.77, HBA 2, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCC(=O)O
InChIKey: MEASLHGILYBXFO-XTDASVJISA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Agonist activity at 5-oxo-ETE receptor in human neutrophils assessed as stimulation of ca2+ mobilization
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 318.46, ALogP 5.4, HBA 2, HBD 1, PSA 54.37, QED 0.2
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCS(=O)(=O)C1
InChIKey: UPYUBPUDWRHOBW-FBQZJRKBSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Compound was evaluated for inhibitory activity against HIV-2 protease
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 563.76, ALogP 2.67, HBA 7, HBD 3, PSA 125.04, QED 0.44
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1
InChIKey: GIJVOAULRYJRGU-HLXSIYPQSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Compound was evaluated for inhibitory activity against HIV-2 protease
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 501.67, ALogP 2.88, HBA 6, HBD 3, PSA 100.13, QED 0.51
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C=C\C(CO)CCCC(=O)O
InChIKey: FLETVOYHEXEYPG-XTDASVJISA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase from rat basophilic leukemia cells.
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 334.5, ALogP 5.44, HBA 2, HBD 2, PSA 57.53, QED 0.24
Compound (SMILES): CC(C)S(=O)(=O)c1c(O)n(Cc2ccc(F)c(F)c2)c(=O)c2ccccc12
InChIKey: QRZBUZGQIBTFCB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration that caused a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 1 activity as measured by PGE-2 production.
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 393.41, ALogP 3.22, HBA 5, HBD 1, PSA 76.37, QED 0.74
Compound (SMILES): c1cc(OCCCc2nnn[nH]2)cc(OCc2ccc3ccccc3n2)c1
InChIKey: XDPLTERFGJAMRU-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Compound was evaluated for inhibition against binding of [3H]LTD4 to Cysteinyl leukotriene D4 receptor
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 361.41, ALogP 3.34, HBA 6, HBD 1, PSA 85.81, QED 0.48
Compound (SMILES): CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIKey: FKYCCFMGPGRPID-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 266.37, ALogP 4.47, HBA 2, HBD 1, PSA 28.68, QED 0.71
Compound (SMILES): Cc1ccc(-c2n[nH]c(-c3ccccc3)n2)cc1
InChIKey: OGSBRDJAMKKTRH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at full length human LXRbeta expressed in HEK293 cells harboring LXRE-Luc promoter by luciferase reporter gene assay
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 235.29, ALogP 3.45, HBA 2, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): c1ccc2sc(C3(N4CCCCCC4)CCCCC3)cc2c1
InChIKey: QDGRJLAJZNWVGV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]BTCP (1-[1-(2-benxo[b]thienyl)cyclohexyl]piperidine) from rat forebrain dopamine transporter
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 313.51, ALogP 5.94, HBA 2, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): CC(C)S(=O)(=O)c1c(O)n(Cc2ccc(F)cc2)c(=O)c2ccccc12
InChIKey: KHBZYYUMMPHBTC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration that caused a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 1 activity as measured by PGE-2 production.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 375.42, ALogP 3.08, HBA 5, HBD 1, PSA 76.37, QED 0.76
Compound (SMILES): c1ccc(-c2n[nH]c(-c3ccccc3)n2)cc1
InChIKey: KPKQWXGFEKRQQA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at full length human LXRbeta expressed in HEK293 cells harboring LXRE-Luc promoter by luciferase reporter gene assay
Measurement: EC50 = 1008 nM (pChEMBL 6)
Descriptors: MW 221.26, ALogP 3.14, HBA 2, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: DSDNAKHZNJAGHN-MXTYGGKSSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of [3H]RTX binding to human Vanilloid receptor subtype 1 expressed in HEK293 cells
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 628.72, ALogP 4.74, HBA 9, HBD 2, PSA 120.75, QED 0.32
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1cc(OC)c(OC(C)=O)cc1I)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: ICTJNUKLXZURMF-WHJIUQFCSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Induced [Ca2+] influx in Vanilloid receptor subtype 1 expressing HEK 293 cells
Measurement: EC50 = 935 nM (pChEMBL 6.03000020980835)
Descriptors: MW 796.65, ALogP 5.57, HBA 10, HBD 1, PSA 126.82, QED 0.15
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]34OC(Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(O)c(OC)c1I)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: IMTPTSBICCCMPL-ZQSPPQLISA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Induced [Ca2+] influx in Vanilloid receptor subtype 1 expressing HEK 293 cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 754.61, ALogP 5.35, HBA 9, HBD 2, PSA 120.75, QED 0.21
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OC)cc2)[C@H]1O
InChIKey: YYHTVXUCKQXZTF-CLJLJLNGSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in Baby hamster cells expressing human IBAT
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 473.68, ALogP 5.41, HBA 5, HBD 1, PSA 66.84, QED 0.53
Compound (SMILES): CCCCCCn1cncc1[C@H]1O[C@@H](C(C)(C)Oc2ccc(C)cc2[N+](=O)[O-])OC[C@H]1C/C=C\CCC(=O)O
InChIKey: COOJSXJHFBIVLU-CZWRYMPDSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonistic potency against Thromboxane A2 receptor expressed as inhibition of U 46619-induced platelet aggregation in human platelet rich plasma.
Measurement: Kd = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 543.66, ALogP 6.38, HBA 8, HBD 1, PSA 125.95, QED 0.12
Compound (SMILES): Cc1ccc(OC(C)(C)[C@H]2OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c3cncn3C)O2)c([N+](=O)[O-])c1
InChIKey: IDSQFTJASXFWNN-LGJMQFESSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonistic potency against Thromboxane A2 receptor expressed as inhibition of U 46619-induced platelet aggregation in human platelet rich plasma.
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 473.53, ALogP 4.34, HBA 8, HBD 1, PSA 125.95, QED 0.31
Compound (SMILES): Cc1ccc(OC(C)(C)[C@H]2OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c3cncs3)O2)c([N+](=O)[O-])c1
InChIKey: AEMOPCLSCUUOFI-IVWCHCLBSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonistic potency against Thromboxane A2 receptor expressed as inhibition of U 46619-induced platelet aggregation in human platelet rich plasma.
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 476.55, ALogP 5.06, HBA 8, HBD 1, PSA 121.02, QED 0.29
Compound (SMILES): CCCCn1ncnc1-c1ccccc1NCC1=NCCN1
InChIKey: NKCHSAFUOLWUFI-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonism of human alpha-1B adrenergic receptor, expressed in rat 1 fibroblast cells
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 298.39, ALogP 2.16, HBA 6, HBD 2, PSA 67.13, QED 0.82
Compound (SMILES): NC[C@@H](O)c1ccc(O)c(O)c1
InChIKey: SFLSHLFXELFNJZ-MRVPVSSYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 169.18, ALogP 0.09, HBA 4, HBD 4, PSA 86.71, QED 0.47
Compound (SMILES): CNCCc1c[nH]c2ccc(O)cc12
InChIKey: ASUSBMNYRHGZIG-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 25059.4 nM (pChEMBL 4.599999904632568)
Descriptors: MW 190.25, ALogP 1.64, HBA 2, HBD 3, PSA 48.05, QED 0.69
Compound (SMILES): CC(N)Cc1c[nH]c2ccc(O)cc12
InChIKey: LYPCGXKCQDYTFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity was determined against 5-hydroxytryptamine 1B receptor was determined in male Sprague-Dawley rat brain.
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 190.25, ALogP 1.76, HBA 2, HBD 3, PSA 62.04, QED 0.68
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc2ccc(OS(=O)(=O)O)cc2)C(=O)N[C@@H](CCCC)C(=O)N1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NITHSIDVPLTGFG-FHYJZJLOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of 0.1 nM [3H]pCCK-8 from guinea pig pancreatic membranes
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 1274.46
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCCNC(=O)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc2ccc(OS(=O)(=O)O)cc2)C(=O)N[C@@H](CCCC)C(=O)N1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NITHSIDVPLTGFG-UZLGZYMTSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of 0.1 nM [3H]pCCK-8 from guinea pig pancreatic membranes
Measurement: Ki = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 1274.46
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)O
InChIKey: PWKSKIMOESPYIA-BYPYZUCNSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 163.2, ALogP -0.49, HBA 3, HBD 3, PSA 66.4, QED 0.49
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCCNC(=O)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCC)C(=O)N1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RJGYFDISIBJKFO-UZLGZYMTSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of 0.1 nM [3H]pCCK-8 from guinea pig pancreatic membranes
Measurement: Ki = 1997 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1194.4
Compound (SMILES): CC1(O)OC(=O)C(c2ccccc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: UESINUJQTYESFV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration was measured against Prostaglandin G/H synthase 2 in human whole blood
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 344.39, ALogP 2.27, HBA 5, HBD 1, PSA 80.67, QED 0.86
Compound (SMILES): NCC(=O)CCC(=O)O
InChIKey: ZGXJTSGNIOSYLO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 131.13, ALogP -0.62, HBA 3, HBD 2, PSA 80.39, QED 0.53
Compound (SMILES): Cc1c(C)c2ccc(OCc3csc(C(C)C)n3)cc2oc1=O
InChIKey: TZOMHRVMPVCUTI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against monoamine oxidase B (MAO-B) in rat brain homogenate.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 329.42, ALogP 4.57, HBA 5, HBD 0, PSA 52.33, QED 0.66
Compound (SMILES): O=C(O)c1ccccc1Nc1cccc(OCc2ccc3ccccc3n2)c1
InChIKey: LMPZHLXYBWGGNT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 370.41, ALogP 5.26, HBA 4, HBD 2, PSA 71.45, QED 0.48
Compound (SMILES): CCCCCCC=O
InChIKey: FXHGMKSSBGDXIY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 114.19, ALogP 2.16, HBA 1, HBD 0, PSA 17.07, QED 0.4
Compound (SMILES): CC1(O)OC(=O)C(c2ccc(Br)cc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: UQHGDFITPNTCIP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration was measured against Prostaglandin G/H synthase 2 in human whole blood
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 423.28, ALogP 3.03, HBA 5, HBD 1, PSA 80.67, QED 0.77
Compound (SMILES): CC1(O)OC(=O)C(c2ccc(Cl)cc2Cl)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: WRPMIPDHDGLSQV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration was measured against Prostaglandin G/H synthase 2 in human whole blood
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 413.28, ALogP 3.57, HBA 5, HBD 1, PSA 80.67, QED 0.78
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCCNC(=O)[C@H](NC(=O)OC(C)(C)C)CCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCC)C(=O)N1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: QYGITTKALAXEFT-XDPRFSKJSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of 0.1 nM [3H]pCCK-8 from guinea pig pancreatic membranes
Measurement: Ki = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 1194.4
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@@H](CCC(=O)O)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NLVKBXFAISROGJ-LMZFJFGWSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of 0.1 nM [3H]pCCK-8 from guinea pig pancreatic membranes
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 1292.48
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NLVKBXFAISROGJ-XJIZABAQSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of 0.1 nM [3H]pCCK-8 from guinea pig pancreatic membranes
Measurement: Ki = 1996 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1292.48
Compound (SMILES): O=C(NC1CN2CCC1CC2)c1cccc2[nH]cnc12
InChIKey: PXZZTFWLAOPLPF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Displacement of [3H]GR-113808 from rat striatum 5-hydroxytryptamine 4 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 270.34, ALogP 1.39, HBA 3, HBD 2, PSA 61.02, QED 0.87
Compound (SMILES): CN1C2CCCC1CC(NC(=O)c1cc(Cl)cc3[nH]cnc13)C2
InChIKey: LVGLJCZZCVSGFW-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: In vitro displacement of [3H]-LY 278584 from rat cerebral cortex 5-hydroxytryptamine 3 receptor
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 332.84, ALogP 2.96, HBA 3, HBD 2, PSA 61.02, QED 0.89
Compound (SMILES): CN1CCC(OC(=O)c2cccc3[nH]cnc23)CC1
InChIKey: GVHZBCMYHZGMMR-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: In vitro displacement of [3H]-LY 278584 from rat cerebral cortex 5-hydroxytryptamine 3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 259.31, ALogP 1.81, HBA 4, HBD 1, PSA 58.22, QED 0.84
Compound (SMILES): CC1(O)OC(=O)C(c2ccc(Cl)c(Cl)c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: STMDMLVEEZZZEO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration was measured against Prostaglandin G/H synthase 2 in human whole blood
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 413.28, ALogP 3.57, HBA 5, HBD 1, PSA 80.67, QED 0.78
Compound (SMILES): COc1ccc(C2Sc3ccccc3-n3c(CN(C)C)ccc32)c(OC)c1
InChIKey: ICMCIDYUTSXGGO-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Inhibition of [3H]nitrendipine binding to L-type [Ca2+] channel in rat cortex homogenate, activity expressed as pIC50
Measurement: IC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 380.51, ALogP 4.75, HBA 5, HBD 0, PSA 26.63, QED 0.64
Compound (SMILES): COc1ccc(Cc2oc3c(Cl)ccc(O)c3c2C)cc1
InChIKey: BNMUOPQIDQSEFF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Concentration required for 50 % inhibition of arachidonic acid oxidation by rat 5-lipoxygenase
Measurement: IC50 = 1998 nM (pChEMBL 5.699999809265137)
Descriptors: MW 302.76, ALogP 4.7, HBA 3, HBD 1, PSA 42.6, QED 0.76
Compound (SMILES): CCCc1cc(C)c2oc(Cc3ccc(OC)cc3)c(C)c2c1O
InChIKey: QBJUFUHYFMGSJB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Concentration required for 50 % inhibition of arachidonic acid oxidation by rat 5-lipoxygenase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 324.42, ALogP 5.31, HBA 3, HBD 1, PSA 42.6, QED 0.69
Compound (SMILES): CCCCOc1cc(CC2CNC(=O)N2)ccc1OC
InChIKey: PDMUULPVBYQBBK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 278.35, ALogP 2.1, HBA 3, HBD 2, PSA 59.59, QED 0.75
Compound (SMILES): CN1CCC(NC(=O)c2cccc3[nH]cnc23)CC1
InChIKey: UOPVVMIAMOXBRI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Displacement of [3H]GR-113808 from rat striatum 5-hydroxytryptamine 4 receptor
Measurement: Ki = 719 nM (pChEMBL 6.139999866485596)
Descriptors: MW 258.32, ALogP 1.39, HBA 3, HBD 2, PSA 61.02, QED 0.86
Compound (SMILES): COc1ccc(Cc2oc3c(Cl)cc(CCCO)c(O)c3c2C)cc1
InChIKey: SYIHQALWEIPVRL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Concentration required for 50 % inhibition of arachidonic acid oxidation by rat 5-lipoxygenase
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 360.84, ALogP 4.62, HBA 4, HBD 2, PSA 62.83, QED 0.67
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCC)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@@H](CCC(=O)O)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JFEDUJOXWDESON-LMZFJFGWSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of 0.1 nM [3H]pCCK-8 from guinea pig pancreatic membranes
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1277.46