lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(=O)c2cc(NCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2[nH]1
InChIKey: MXBUWHDMZGKTHK-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibitory activity against thymidylate synthase isolated from L1210 leukemia cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 439.43, ALogP 1.17, HBA 7, HBD 6, PSA 187.5, QED 0.28
Compound (SMILES): Nc1nc(O)c2c(Cl)c(NCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: GBFUWHPCXNMVFC-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibitory activity against thymidylate synthase isolated from L1210 leukemia cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 473.87, ALogP 2.23, HBA 8, HBD 6, PSA 187.76, QED 0.27
Compound (SMILES): Cc1cc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1CCC(=O)O
InChIKey: RSLROHSQFVXOLQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Maximum transcriptional activation of human PPAR alpha receptor
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 435.47, ALogP 6.04, HBA 4, HBD 1, PSA 59.42, QED 0.49
Compound (SMILES): COc1ccc(-c2cccs2)cc1/C=C/C(=O)c1ccc(OCc2ccncc2)c(OC)c1
InChIKey: ADBNFWVOWQTZLD-VMPITWQZSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 457.55, ALogP 6.3, HBA 6, HBD 0, PSA 57.65, QED 0.22
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCc1cccs1
InChIKey: CHQKWUIJHAGTDS-DOFZRALJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity against G protein coupled human Cannabinoid receptor 2 using [3H]CP-55940 in HEK293 EBNA transfected cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 399.64, ALogP 7.51, HBA 2, HBD 1, PSA 29.1, QED 0.23
Compound (SMILES): CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccc(OC(=O)N(C)C)cc1
InChIKey: JNWQHLUYBJFULU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antimuscarinic activity on the acetylcholine-induced inhibition of contraction of guinea pig ileum which has Muscarinic acetylcholine receptor M2 subtype.
Measurement: Kd = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 412.53, ALogP 3.94, HBA 5, HBD 0, PSA 59.08, QED 0.58
Compound (SMILES): CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccc(O)cc1
InChIKey: WFXACEPWPCLBGC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antimuscarinic activity on the acetylcholine-induced inhibition of contraction of guinea pig ileum which has M2 muscarinic receptor subtype.
Measurement: Kd = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 341.45, ALogP 3.58, HBA 4, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): CN(C)CCn1ccc2cc3c(Nc4cccc(Br)c4)ncnc3cc21
InChIKey: PUGPTATVELXSCS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the phosphorylation of a random polyglutamic acid/tyrosine copolymer by human epidermal growth factor receptor(EGFR) prepared from human A431 carcinoma cells
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 410.32, ALogP 4.65, HBA 5, HBD 1, PSA 45.98, QED 0.52
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3
InChIKey: RUZIUYOSRDWYQF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.43, ALogP 3.47, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): Cn1ccc2cc3c(Nc4cccc(Br)c4)ncnc3cc21
InChIKey: QHAWLYRLLOXJAY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the phosphorylation of a random polyglutamic acid/tyrosine copolymer by human epidermal growth factor receptor(EGFR) prepared from human A431 carcinoma cells
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 353.22, ALogP 4.63, HBA 4, HBD 1, PSA 42.74, QED 0.57
Compound (SMILES): CCCCCCCC/C=C\CCCCCCC/C(=N/OC)c1nc2ncccc2o1
InChIKey: OEKJNXNLPAEOIY-WHUSZIJCSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory activity against fatty acid amide hydrolase (FAAH)
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 413.61, ALogP 7.61, HBA 5, HBD 0, PSA 60.51, QED 0.12
Compound (SMILES): CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChIKey: OFDNQWIFNXBECV-VFSYNPLYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Compound was tested in vitro for inhibition of tubulin polymerization.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 785.11, ALogP 5.19, HBA 9, HBD 2, PSA 133.41, QED 0.18
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(S(C)(=O)=O)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: FRSDMEGKPBJXDX-GMKPQLIGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory concentration to prevent cleavage of a substrate by the protease enzyme
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 600.78, ALogP 1.23, HBA 7, HBD 4, PSA 139.28, QED 0.32
Compound (SMILES): c1ccc(-c2ccccn2)nc1
InChIKey: ROFVEXUMMXZLPA-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 = 44562.5 nM (pChEMBL 4.349999904632568)
Descriptors: MW 156.19, ALogP 2.14, HBA 2, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): c1cnc2c(c1)ccc1cccnc12
InChIKey: DGEZNRSVGBDHLK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 180.21, ALogP 2.78, HBA 2, HBD 0, PSA 25.78, QED 0.5
Compound (SMILES): CCCC1=NC2(CCSCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: PYPOKAAQTCYXDR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]- Ang II from type 1 Angiotensin II receptor
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 561.73, ALogP 5.28, HBA 6, HBD 1, PSA 95.91, QED 0.4
Compound (SMILES): SCCNCc1cc(-c2cccc3ccccc23)cc(CNCCS)n1
InChIKey: ZTNYDRGHMAAJMX-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]farnesyl pyrophosphate binding to human farnesyltransferase
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 383.59, ALogP 3.94, HBA 5, HBD 4, PSA 36.95, QED 0.33
Compound (SMILES): O=P(O)(O)CN[C@@H](CC#Cc1ccccc1F)c1nnn[nH]1
InChIKey: ZVYGKCUEVQFXLW-NSHDSACASA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory activity was assessed on CHO cells expressing recombinant human Endothelin-converting enzyme 1 (ECE-1).
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 325.24, ALogP 0.55, HBA 5, HBD 4, PSA 124.02, QED 0.47
Compound (SMILES): COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1
InChIKey: CJOFXWAVKWHTFT-XSFVSMFZSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in Sprague-Dawley rat brain membranes in presence of (+)-pentazocine by scintillation counting method
Measurement: Ki = 8439 nM (pChEMBL 5.070000171661377)
Descriptors: MW 318.34, ALogP 3.2, HBA 4, HBD 1, PSA 56.84, QED 0.43
Compound (SMILES): O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)[C@H]1CCc2ccccc21
InChIKey: AXECOZSOSVNVEZ-ZVDOUQERSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of Angiotensin I converting enzyme.
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 408.52, ALogP 3.56, HBA 3, HBD 4, PSA 82.19, QED 0.45
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccc(O)cc3[nH]c1c1c2c2ccc(O)cc2n1C1OC(CO)C(O)C(O)C1O
InChIKey: URWNZLQOQBNPOF-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Concentration required to inhibit human DNA topoisomerase I (Topo I)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 519.47, ALogP 0.7, HBA 10, HBD 8, PSA 197.5, QED 0.15
Compound (SMILES): Cc1ccc(NC(=O)CC(c2ccccc2)c2ccccc2)c(=O)n1CC(=O)NCC1CCN(C(=N)N)CC1
InChIKey: MTZGOMUZAAZNCZ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against human trypsin
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 528.66, ALogP 3.04, HBA 5, HBD 4, PSA 133.31, QED 0.25
Compound (SMILES): Cc1cc(SC2=C(O)O[C@](CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO
InChIKey: XGPBCSMJXRCFSG-NDEPHWFRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro binding affinity against HIV protease at pH 6.2 was determined
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 484.66, ALogP 6.33, HBA 6, HBD 3, PSA 86.99, QED 0.43
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(C)c2c(C(=O)NO)cnc3c(Br)cccc23)cc1
InChIKey: RRUNLAIBQVECGY-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease 13 (MMP-13).
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 504.36, ALogP 3.34, HBA 6, HBD 2, PSA 108.83, QED 0.3
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NC(=O)CCC4CCCC4)nc32)[C@H](O)[C@@H]1O
InChIKey: VNYJXPNVZRWZAF-QCUYGVNKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor in stably transfected CHO cells
Measurement: Ki = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 447.5, ALogP 0.07, HBA 10, HBD 5, PSA 177.51, QED 0.39
Compound (SMILES): CC/C(=C(\c1ccccc1)c1ccc(/C=C/C(=O)O)cc1)c1ccccc1
InChIKey: HJQQVNIORAQATK-DDJBQNAASA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human MCF7 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.45, ALogP 6.15, HBA 1, HBD 1, PSA 37.3, QED 0.43
Compound (SMILES): CC12CC3CC(C)(C1)CC(N)(C3)C2
InChIKey: BUGYDGFZZOZRHP-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Antagonist activity at recombinant NR1/NR2A receptor expressed in Xenopus laevis oocytes
Measurement: IC50 = 911 nM (pChEMBL 6.039999961853027)
Descriptors: MW 179.31, ALogP 2.69, HBA 1, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): O=C(CCc1ccccc1)Nc1nc(NC2CCCC2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: OTQUGDYVSBJTMY-UGTJMOTHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor in stably transfected CHO cells
Measurement: Ki = 5660 nM (pChEMBL 5.25)
Descriptors: MW 482.54, ALogP 1.36, HBA 10, HBD 5, PSA 154.65, QED 0.32
Compound (SMILES): COc1ccc([C@@H]2c3nc(NC(C)C)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)c(OC(C)CO)c1
InChIKey: WERWDDKHJRXHAF-RNGUFSMASA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against [125I]ET1 binding to human endothelin B receptor
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 520.58, ALogP 4.38, HBA 8, HBD 3, PSA 119.37, QED 0.38
Compound (SMILES): COc1ccccc1CCOC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIKey: WTQFKFWJPRXJSN-XNTDXEJSSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K4F2
Assay: Inhibitory activity against 15-lipoxygenase in rat polymorphonuclear leukocytes
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 339.35, ALogP 2.8, HBA 6, HBD 2, PSA 99.78, QED 0.36
Compound (SMILES): Cc1cc2nc(/C=C/c3cccnc3)[nH]c2cc1C
InChIKey: HBVOFLLJSMHEQA-AATRIKPKSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 249.32, ALogP 3.75, HBA 2, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): CCCCCCCCCCCCCCCCCCOC1CC(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CO1.[Cl-]
InChIKey: KFNNWINXWGVOQN-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibition of PAF induced aggregation of rabbit platelets.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 575.86, ALogP 8.12, HBA 5, HBD 0, PSA 68.95, QED 0.1
Compound (SMILES): Nc1nc(NC(=O)CCCC2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: VQXSQGWCUHTPSZ-BGIGGGFGSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor in stably transfected CHO cells
Measurement: Ki = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 434.5, ALogP 0.71, HBA 10, HBD 5, PSA 168.64, QED 0.42
Compound (SMILES): Nc1nc(NC(=O)C2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: INLBKVISPUBQHM-UBEDBUPSSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor in stably transfected CHO cells
Measurement: Ki = 1780 nM (pChEMBL 5.75)
Descriptors: MW 392.42, ALogP -0.46, HBA 10, HBD 5, PSA 168.64, QED 0.46
Compound (SMILES): CCCn1c(=O)[nH]c2cc(-c3ccccc3)[nH]c2c1=O
InChIKey: BPDPDYKJBCCINO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]CCPA binding to human recombinant Adenosine A1 receptor
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 269.3, ALogP 2.09, HBA 3, HBD 2, PSA 70.65, QED 0.76
Compound (SMILES): Cn1c(=O)[nH]c2cc(-c3ccccc3)[nH]c2c1=O
InChIKey: OCIVKCYXPVPVPT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of [3H]ZM-241385 binding to human adenosine A2B receptor
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 241.25, ALogP 1.22, HBA 3, HBD 2, PSA 70.65, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(C(=O)O)c2ccccc2)cc1
InChIKey: LIZVXGBYTGTTTI-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 305.36, ALogP 2.1, HBA 3, HBD 2, PSA 83.47, QED 0.89
Compound (SMILES): O[C@H]1[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2[C@@H]1O
InChIKey: ZHMWOVGZCINIHW-FTYOSCRSSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Enzyme Activity Assay: Activity of GBA was measured at 37° C. with 4-methylumbelliferyl β-D-glucopyranoside as substrate as reported previously. To determine the IC50 value, the inhibitors were preincubated for 30 min with the enzyme before addition of the substrate mixture. The incubation mixture contained 3 mM fluorogenic substrate, 0.2% (w/v) sodium taurocholate and 0.1% (v/v) Triton X-100 in 150 mM McIlvaine buffer, pH 5.2. After stopping the incubation with excess NaOH-glycine (pH 10.3), we measured fluorescence with a fluorimeter LS 30 (Perkin Elmer) using λex 366 nm and λem 445 nm. Activity of lactase was quantified by measuring liberated glucose from lactase38. In vivo activity of GBA in cells was measured using FDG as substrate and FACS32.
Measurement: Ki = 7726 nM (pChEMBL 5.110000133514404)
Descriptors: MW 162.14, ALogP -2.79, HBA 5, HBD 4, PSA 93.45, QED 0.29
Compound (SMILES): CCCn1c(=O)[nH]c2[nH]c(-c3ccc(OCC(=O)OC)cc3)nc2c1=O
InChIKey: ODCPSSJTGJRWRN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]MSX-2 binding to rat adenosine A2A receptor
Measurement: Ki = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 358.35, ALogP 1.04, HBA 7, HBD 2, PSA 119.07, QED 0.64
Compound (SMILES): CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(OCC(=O)O)cc3)nc2c1=O
InChIKey: BOYRWECKNBCGJS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]MSX-2 binding to rat adenosine A2A receptor
Measurement: Ki = 1877 nM (pChEMBL 5.730000019073486)
Descriptors: MW 358.35, ALogP 1.34, HBA 6, HBD 3, PSA 130.07, QED 0.58
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)OC/C=C/c1ccccc1
InChIKey: XGHYFEJMJXGPGN-UYHGDYIZSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K4F2
Assay: Inhibitory activity against 15-lipoxygenase in rat polymorphonuclear leukocytes
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 321.33, ALogP 3.26, HBA 5, HBD 2, PSA 90.55, QED 0.38
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)OCCc1cccs1
InChIKey: KCGLTUBCAGZLHP-XYOKQWHBSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 315.35, ALogP 2.85, HBA 6, HBD 2, PSA 90.55, QED 0.38
Compound (SMILES): Cc1ccc(Nc2nc(O)c3[nH]cnc3n2)cc1
InChIKey: HFXAMEWMAYIKHR-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against HSV-1 thymidine kinase isolated from HeLa cells
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 241.25, ALogP 2.11, HBA 5, HBD 3, PSA 86.72, QED 0.64
Compound (SMILES): Nc1nc(NC(=O)CCc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RZWYFQWUSTWXOT-XKLVTHTNSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor in stably transfected CHO cells
Measurement: Ki = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 414.42, ALogP -0.41, HBA 10, HBD 5, PSA 168.64, QED 0.36
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)OCCCc1cccnc1
InChIKey: YXYJIJRAAWHSIH-OQLLNIDSSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K4F2
Assay: Inhibitory activity against 15-lipoxygenase in rat polymorphonuclear leukocytes
Measurement: IC50 = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 324.34, ALogP 2.58, HBA 6, HBD 2, PSA 103.44, QED 0.28
Compound (SMILES): OCCCCn1cnc2c1NC=NCC2O
InChIKey: UPNSOYIVDGMGLC-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Evaluated for the inhibition of calf intestinal Adenosine deaminase (ADA)
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 224.26, ALogP 0.14, HBA 6, HBD 3, PSA 82.67, QED 0.64
Compound (SMILES): OCCCn1cnc2c1NC=NCC2O
InChIKey: IXBBWYNDLMSGON-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Evaluated for the inhibition of calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 210.24, ALogP -0.25, HBA 6, HBD 3, PSA 82.67, QED 0.64
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(C#N)[C@@H](N)Cc1ccccc1
InChIKey: DVRZRQXKGNGTPD-KSCSMHSMSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of Aminopeptidase M.
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 303.41, ALogP 1.63, HBA 5, HBD 2, PSA 88.14, QED 0.71
Compound (SMILES): Cn1c(C(=O)O)cc2ccccc21
InChIKey: MAHAMBLNIDMREX-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to MCL1 (unknown origin) assessed as inhibition of Mcl1-FAMbid protein-protein interaction after 1 min by fluorescence polarization assay
Measurement: Kd = 160000 nM (pChEMBL 3.799999952316284)
Descriptors: MW 175.19, ALogP 1.88, HBA 2, HBD 1, PSA 42.23, QED 0.72
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)OCCCCCCCCn1ccnc1
InChIKey: KDUSGJPGTVISRL-QGOAFFKASA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K4F2
Assay: Inhibitory activity against 15-lipoxygenase in rat polymorphonuclear leukocytes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.45, ALogP 3.79, HBA 7, HBD 2, PSA 108.37, QED 0.2
Compound (SMILES): O=C(CCCCN1C2CCC1c1c([nH]c3ccccc13)C2)c1ccc(F)cc1
InChIKey: AFVUFWHJUYVTQW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards dopamine receptor D2 in rat striatal membranes by [3H]sulpiride displacement.
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 376.48, ALogP 5.42, HBA 2, HBD 1, PSA 36.1, QED 0.46
Compound (SMILES): O=C(O)CCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NCP(=O)(O)O
InChIKey: MVRLTBIHUWUGAR-KRWDZBQOSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP 24.11) from rat kidney cortex membranes
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 406.38, ALogP 1.58, HBA 4, HBD 5, PSA 135.96, QED 0.38
Compound (SMILES): CCCCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4c(c2C[C@@]3(O)[C@H]1C5)C[C@@]1(O)[C@H]2Cc3ccc(O)c5c3[C@@]1(CCN2CC1CC1)[C@H]4O5
InChIKey: QUHICZCAIBKQSC-YAUKWVCOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: The binding affinity on kappa-opioid receptor using [3H]- U-69,593 as radioligand
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 663.82, ALogP 4.21, HBA 8, HBD 5, PSA 121.65, QED 0.28
Compound (SMILES): COc1ccc([C@@H]2c3nc(NC(C)C)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)c(CC(C)CO)c1
InChIKey: KBHRSNOQJNLUNL-DULCMVPVSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against [125I]ET1 binding to human endothelin B receptor
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 518.61, ALogP 4.79, HBA 7, HBD 3, PSA 110.14, QED 0.37
Compound (SMILES): Cc1ccc(/C(=C/CN(C)C)c2cccnc2)cc1
InChIKey: GFPKDEYVYPIVMS-YVLHZVERSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibition of accumulation of [14C]5-HT (5-HT) in mouse brain slices
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 252.36, ALogP 3.38, HBA 2, HBD 0, PSA 16.13, QED 0.83
Compound (SMILES): CCc1cccc(Nc2nc(O)c3[nH]cnc3n2)c1
InChIKey: RPKIAWXFDCYUPC-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory activity against HSV-2 thymidine kinase isolated from HeLa cells
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 255.28, ALogP 2.36, HBA 5, HBD 3, PSA 86.72, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)CCc2ccccc2)c(=O)n1CC(=O)NCC1CCN(C(=N)N)CC1
InChIKey: KATMCIGDRCUVHY-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against human trypsin
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 452.56, ALogP 1.45, HBA 5, HBD 4, PSA 133.31, QED 0.36
Compound (SMILES): CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(OCC(=O)N4CCN(C(=O)OCc5ccccc5)CC4)cc3)nc2c1=O
InChIKey: MJIYDMYTCXKFFM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]MSX-2 binding to rat adenosine A2A receptor
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 560.61, ALogP 2.74, HBA 8, HBD 2, PSA 142.62, QED 0.32
Compound (SMILES): CCN1C(=O)OC[C@@H]1Cc1cncn1C
InChIKey: OJXBNCYNASEZSC-VIFPVBQESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Compound was evaluated for the displacement of the muscarinic QNB in a genetically transformed rat cell line (m1c2) transfected with cloned m1 receptors (m1-QNBm1c2)
Measurement: IC50 = 12690 nM (pChEMBL 4.900000095367432)
Descriptors: MW 209.25, ALogP 0.8, HBA 4, HBD 0, PSA 47.36, QED 0.74
Compound (SMILES): NCC(=O)NCC(=O)N1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4c(c2C[C@@]3(O)[C@H]1C5)C[C@@]1(O)[C@H]2Cc3ccc(O)c5c3[C@@]1(CCN2CC1CC1)[C@H]4O5
InChIKey: QSSOIVBGIOETKQ-FUCLXHLGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: The binding affinity on kappa-opioid receptor using [3H]- U-69,593 as radioligand
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 721.81, ALogP 1.02, HBA 10, HBD 7, PSA 193.84, QED 0.2
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2)c(=O)n1CC(=O)NCC1CCN(C(=N)N)CC1
InChIKey: CLMQQNAHICZKBZ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against human trypsin
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 424.51, ALogP 1.13, HBA 5, HBD 4, PSA 133.31, QED 0.41
Compound (SMILES): CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5ccccc5OC)CC4)cc3)nc2c1=O
InChIKey: YZDSUMFAGBKOQD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]MSX-2 binding to rat adenosine A2A receptor
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 532.6, ALogP 2.62, HBA 8, HBD 2, PSA 125.55, QED 0.34
Compound (SMILES): CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(OCC(=O)N4CCN(Cc5ccccc5)CC4)cc3)nc2c1=O
InChIKey: AARZBDDJPFYPSG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]CCPA binding to human recombinant Adenosine A1 receptor
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 516.6, ALogP 2.6, HBA 7, HBD 2, PSA 116.32, QED 0.35
Compound (SMILES): CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5ccccc5)CC4)cc3)nc2c1=O
InChIKey: QTBMOCRVBFJFDG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of [3H]ZM-241385 binding to human adenosine A2B receptor
Measurement: Ki = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 502.58, ALogP 2.61, HBA 7, HBD 2, PSA 116.32, QED 0.38
Compound (SMILES): Oc1[nH]c(Nc2ccccc2)nc2ncnc1-2
InChIKey: JDCULXHGRMPCAM-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against HSV-1 thymidine kinase isolated from HeLa cells
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 227.23, ALogP 1.75, HBA 5, HBD 3, PSA 86.72, QED 0.62
Compound (SMILES): O=C(OCc1ccccc1)c1cccc(CC(=O)N2C(=O)[C@@H](Cc3ccc(O)cc3)[C@H]2C(=O)OCc2ccccc2)c1
InChIKey: YNENWAKWCIYFOE-SMCANUKXSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Concentration required for inhibition of 50% of the cleavage of para-nitroanilide from MeO-Suc-Arg-Pro-Tyr-pNA.HCl by Prostate specific antigen PSA
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 563.61, ALogP 4.63, HBA 7, HBD 1, PSA 110.21, QED 0.22
Compound (SMILES): Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
InChIKey: LEZWWPYKPKIXLL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) using L-tryptophan substrate incubated for 60 mins by HPLC
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 381.69, ALogP 5.8, HBA 3, HBD 0, PSA 27.05, QED 0.54
Compound (SMILES): O=C(O)C(CCCCn1cnc2c1NC=NCC2O)Cc1cccc(Br)c1
InChIKey: DYWCQKFPKGFRJQ-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Evaluated for the inhibition of calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 435.32, ALogP 3.25, HBA 6, HBD 3, PSA 99.74, QED 0.55
Compound (SMILES): CCOC(=O)C(CCCCn1cnc2c1NC=NCC2O)Cc1cccc(Br)c1
InChIKey: XIRHWMQXMARTED-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Evaluated for the inhibition of calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 463.38, ALogP 3.73, HBA 7, HBD 2, PSA 88.74, QED 0.44
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CNCc1cccnc1
InChIKey: LOBKJLMNXXPMNQ-OPBVARBZSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibitory activity against squalene synthetase in the presence of inorganic pyrophosphate (PPi)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 312.5, ALogP 5.59, HBA 2, HBD 1, PSA 24.92, QED 0.45
Compound (SMILES): O=C(CCCN1C2CCC1c1c([nH]c3ccccc13)C2)c1ccc(F)cc1
InChIKey: CEDSKJUGADVONS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H](+)-3-PPP as the radioligand
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 362.45, ALogP 5.03, HBA 2, HBD 1, PSA 36.1, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(C[C@@H](C(=O)NC(C)(C)C)c2ccccc2)CC1
InChIKey: UMTDAKAAYOXIKU-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity at 5-hydroxytryptamine 1B receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 395.55, ALogP 3.52, HBA 4, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): COc1ccc([C@@H]2c3nc(NC(C)C)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)c(OCC(C)C)c1
InChIKey: JDIFCWUHBJXZLK-HZFUHODCSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against [125I]ET1 binding to human endothelin B receptor
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 518.61, ALogP 5.65, HBA 7, HBD 2, PSA 99.14, QED 0.37
Compound (SMILES): CCOc1cc(OC)ccc1[C@@H]1c2nc(NC(C)C)ccc2[C@H](c2ccc3c(c2)OCO3)[C@H]1C(=O)O
InChIKey: IGUNGSMXNZWMPG-KKUQBAQOSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against [125I]ET1 binding to human endothelin B receptor
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 490.56, ALogP 5.02, HBA 7, HBD 2, PSA 99.14, QED 0.45
Compound (SMILES): O=C(O)C(CCCCn1cnc2c1NC=NCC2O)Cc1ccccc1Br
InChIKey: WFXQCDCLSNIHRG-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Evaluated for the inhibition of calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 435.32, ALogP 3.25, HBA 6, HBD 3, PSA 99.74, QED 0.55
Compound (SMILES): COc1ccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
InChIKey: SGTNSNPWRIOYBX-MHZLTWQESA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 454.61, ALogP 5.09, HBA 6, HBD 0, PSA 63.95, QED 0.42
Compound (SMILES): CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(S(=O)(=O)[O-])cc3)nc2c1=O.[K+]
InChIKey: JBKCEFFDCPFTNX-UHFFFAOYSA-M
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]MSX-2 binding to rat adenosine A2A receptor
Measurement: Ki = 8070 nM (pChEMBL 5.090000152587891)
Descriptors: MW 364.38, ALogP 1.13, HBA 6, HBD 3, PSA 137.91, QED 0.58
Compound (SMILES): CN(C)C/C=C(/c1ccc(I)cc1)c1cccnc1
InChIKey: PEHSPOJQDWLUFV-SXGWCWSVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibition of accumulation of [14C]5-HT (5-HT) in mouse brain slices
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 364.23, ALogP 3.68, HBA 2, HBD 0, PSA 16.13, QED 0.77
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: XSMYYYQVWPZWIZ-IDTAVKCVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human A2A receptor stably expressed in CHO cell membranes by radioligand competitive binding assay
Measurement: Ki = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 369.81, ALogP 0.45, HBA 9, HBD 4, PSA 125.55, QED 0.57
Compound (SMILES): Nc1nc(NC(=O)CC2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: SBJQACFELVSXPD-IWCJZZDYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor in stably transfected CHO cells
Measurement: Ki = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 406.44, ALogP -0.07, HBA 10, HBD 5, PSA 168.64, QED 0.46
Compound (SMILES): COc1cc2cc(C(=O)O)n(C)c2cc1OCc1ccccc1
InChIKey: TUAOKGTWHSOADI-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition constant against recombinant human Steroid 5-alpha-reductase type 2 expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 311.34, ALogP 3.46, HBA 4, HBD 1, PSA 60.69, QED 0.78
Compound (SMILES): COc1cc2cc(C(=O)O)[nH]c2cc1OCc1ccccc1
InChIKey: JMOOGCFXFNKYCS-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition constant against recombinant human Steroid 5-alpha-reductase type 2 expressed in CHO cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 297.31, ALogP 3.45, HBA 3, HBD 2, PSA 71.55, QED 0.76
Compound (SMILES): CCCOc1cc(OC)ccc1[C@@H]1c2nc(NC(C)C)ccc2[C@H](c2ccc3c(c2)OCO3)[C@H]1C(=O)O
InChIKey: YPBPZJHPGUUGME-GMQQYTKMSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against [125I]ET1 binding to human endothelin B receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 504.58, ALogP 5.41, HBA 7, HBD 2, PSA 99.14, QED 0.4
Compound (SMILES): CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(Br)cc3)nc2c1=O
InChIKey: RXFILCYMWCQBBJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards rat Adenosine A2A receptor
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 363.22, ALogP 2.64, HBA 4, HBD 2, PSA 83.54, QED 0.75
Compound (SMILES): COc1ccc([C@@H]2c3nc(NC(C)C)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)c(OCc2ccccc2)c1
InChIKey: PYNCHZOAMKYGTR-RWSKJCERSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against [125I]ET1 binding to human endothelin B receptor
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 552.63, ALogP 6.2, HBA 7, HBD 2, PSA 99.14, QED 0.25
Compound (SMILES): OCCCCCCn1cnc2c1NC=NCC2O
InChIKey: XMONRNQVEDCFGH-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Evaluated for the inhibition of calf intestinal Adenosine deaminase (ADA)
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 252.32, ALogP 0.92, HBA 6, HBD 3, PSA 82.67, QED 0.66
Compound (SMILES): OCCCCCn1cnc2c1NC=NCC2O
InChIKey: HVFGWNIPZLNGQT-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Evaluated for the inhibition of calf intestinal Adenosine deaminase (ADA)
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 238.29, ALogP 0.53, HBA 6, HBD 3, PSA 82.67, QED 0.65
Compound (SMILES): Fc1ccc2c(CCCN3C4CCC3c3c([nH]c5ccc(F)cc35)C4)noc2c1
InChIKey: FUWBTIWZNWXCRS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards dopamine receptor D2 in rat striatal membranes by [3H]sulpiride displacement.
Measurement: Ki = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 393.44, ALogP 5.28, HBA 3, HBD 1, PSA 45.06, QED 0.51
Compound (SMILES): COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccc(CSCCN(C)C)cc3c3c4c(c5c6cc(CSCCN(C)C)ccc6n2c5c31)C(=O)NC4
InChIKey: PXLLDBDHYSZSQP-ZTALTGERSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of Mixed lineage kinase 3 (MLK3)
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 701.91, ALogP 5.24, HBA 11, HBD 2, PSA 101.2, QED 0.14
Compound (SMILES): CCSCc1ccc2c(c1)c1c3c(c4c5ccccc5n5c4c1n2[C@@]1(C)O[C@@H]5C[C@]1(O)C(=O)OC)C(=O)NC3
InChIKey: UFLRHQRKTYVKGB-RIGQTMPJSA-N
Target: Mitogen-activated protein kinase kinase kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02779
Assay: Inhibition of Mixed lineage kinase 2(MLK2)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 541.63, ALogP 4.91, HBA 8, HBD 2, PSA 94.72, QED 0.31
Compound (SMILES): CCSCc1ccc2c(c1)c1c3c(c4c5ccccc5n5c4c1n2[C@H]1C[C@](O)(C(=O)OC)[C@]5(C)O1)CNC3=O
InChIKey: LYFDGRJCBMWOKJ-RIGQTMPJSA-N
Target: Mitogen-activated protein kinase kinase kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02779
Assay: Inhibition of Mixed lineage kinase 2(MLK2)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 541.63, ALogP 4.91, HBA 8, HBD 2, PSA 94.72, QED 0.31
Compound (SMILES): O=C(CCC1CCCC1)Nc1nc(NC2CCCC2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: UDHHOFDCGWIOCY-CIVUBGFFSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor in stably transfected CHO cells
Measurement: Ki = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 474.56, ALogP 1.7, HBA 10, HBD 5, PSA 154.65, QED 0.38
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)OCc1ccccc1
InChIKey: PGOQBJBMASKTEL-GOTSBHOMSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Compound was tested for its inhibitory activity against cathepsin B
Measurement: IC50 = 85.1 nM (pChEMBL 7.070000171661377)
Descriptors: MW 462.5, ALogP 3.04, HBA 5, HBD 4, PSA 124.96, QED 0.37
Compound (SMILES): Nc1nc(NC(=O)CCC2CCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: KAQHTSLMUQMHLB-IWCJZZDYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor in stably transfected CHO cells
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 406.44, ALogP -0.07, HBA 10, HBD 5, PSA 168.64, QED 0.44
Compound (SMILES): CCNc1nc(NC(=O)CC2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: PFZHYDAXUZUAEO-BGIGGGFGSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor in stably transfected CHO cells
Measurement: Ki = 7750 nM (pChEMBL 5.110000133514404)
Descriptors: MW 434.5, ALogP 0.78, HBA 10, HBD 5, PSA 154.65, QED 0.42
Compound (SMILES): COc1c(OC)c(OC(C)=O)c2cc(Cl)ccc2c1OC(C)=O
InChIKey: IFWMVQUGSGWCRP-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Inhibitory activity against 5-lipoxygenase (inhibition of 5-HETE and LTB4 biosynthesis) in bovine polymorphonuclear leukocytes (PMNL).
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 338.74, ALogP 3.36, HBA 6, HBD 0, PSA 71.06, QED 0.63
Compound (SMILES): CCCn1c(=O)[nH]c2[nH]c(-c3ccc(OCC(=O)O)cc3)nc2c1=O
InChIKey: HAMHJODFTBSJOJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of [3H]ZM-241385 binding to human adenosine A2B receptor
Measurement: Ki = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 344.33, ALogP 0.95, HBA 6, HBD 3, PSA 130.07, QED 0.61
Compound (SMILES): COc1ccc([C@@H]2c3nc(NC(C)C)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)c(CCCO)c1
InChIKey: XZYQXDCTRBGYKO-GMQQYTKMSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against [125I]ET1 binding to human endothelin B receptor
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 504.58, ALogP 4.54, HBA 7, HBD 3, PSA 110.14, QED 0.39
Compound (SMILES): COc1ccc([C@@H]2c3nc(NC(C)C)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)c(CCO)c1
InChIKey: ZPWXQORYIQFGQB-KKUQBAQOSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against [125I]ET1 binding to human endothelin B receptor
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 490.56, ALogP 4.15, HBA 7, HBD 3, PSA 110.14, QED 0.43
Compound (SMILES): CN(C)C/C=C(\c1cccnc1)c1cccc(Br)c1
InChIKey: LUFUGDYIKQCDBZ-PXNMLYILSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibition of accumulation of [14C]5-HT (5-HT) in mouse brain slices
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 317.23, ALogP 3.84, HBA 2, HBD 0, PSA 16.13, QED 0.85
Compound (SMILES): CN(C)C/C=C(\c1cccnc1)c1cccc(Cl)c1
InChIKey: JRSOMVDNLGFVLJ-PXNMLYILSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibition of accumulation of [14C]5-HT (5-HT) in mouse brain slices
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 272.78, ALogP 3.73, HBA 2, HBD 0, PSA 16.13, QED 0.84
Compound (SMILES): CCn1c(=O)[nH]c2[nH]c(-c3ccccc3)nc2c1=O
InChIKey: CLFCOXMMCBVJJB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]MSX-2 binding to rat adenosine A2A receptor
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 256.26, ALogP 1.1, HBA 4, HBD 2, PSA 83.54, QED 0.72
Compound (SMILES): O=P(O)(O)CCCCCCn1cnc2c1NC=NCC2O
InChIKey: JMXCBDOZJPVUPN-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Evaluated for the inhibition of calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 316.3, ALogP 1.11, HBA 6, HBD 4, PSA 119.97, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)cc1
InChIKey: AIUKHSIQGFTDMT-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 307.33, ALogP 2.19, HBA 4, HBD 2, PSA 92.7, QED 0.88
Compound (SMILES): O=C(O)C(CCCCn1cnc2c1NC=NCC2O)Cc1cccc(Cl)c1
InChIKey: ILCBREXWAFCKSC-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Evaluated for the inhibition of calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 390.87, ALogP 3.14, HBA 6, HBD 3, PSA 99.74, QED 0.6
Compound (SMILES): CN(C)C/C=C(\c1cccnc1)c1cccc(F)c1
InChIKey: MHGLQHXFQCWJPM-PXNMLYILSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibition of accumulation of [14C]5-HT (5-HT) in mouse brain slices
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 256.32, ALogP 3.21, HBA 2, HBD 0, PSA 16.13, QED 0.83
Compound (SMILES): O=C(CC(Cc1ccccc1)C(=O)NCC(Cc1ccccc1)C(=O)O)NO
InChIKey: PQNKMCSJJNDIIH-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of Aminopeptidase N activity in pig kidney with 10 nM [3H]Leu-enkephalin as substrate
Measurement: IC50 = 71.5 nM (pChEMBL 7.150000095367432)
Descriptors: MW 384.43, ALogP 1.8, HBA 4, HBD 4, PSA 115.73, QED 0.37
Compound (SMILES): CN(C)C/C=C(/c1ccc(C#N)cc1)c1cccnc1
InChIKey: DNXKCLGNLXAMHB-MFOYZWKCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibition of accumulation of [14C]5-HT (5-HT) in mouse brain slices
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 263.34, ALogP 2.95, HBA 3, HBD 0, PSA 39.92, QED 0.85
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)OCCCCc1ccccc1
InChIKey: DGNPQJDIHXBGJD-SFQUDFHCSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K4F2
Assay: Inhibitory activity against 15-lipoxygenase in rat polymorphonuclear leukocytes
Measurement: IC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 337.38, ALogP 3.57, HBA 5, HBD 2, PSA 90.55, QED 0.26
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)OCCc1ccccc1
InChIKey: VSHGPCHQEFUWCE-XNTDXEJSSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K4F2
Assay: Inhibitory activity against 15-lipoxygenase in rat polymorphonuclear leukocytes
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 309.32, ALogP 2.79, HBA 5, HBD 2, PSA 90.55, QED 0.38
Compound (SMILES): CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C(=O)OC)cc4)cc3)nc2c1=O
InChIKey: YKKVZODYHDNTJR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]MSX-2 binding to rat adenosine A2A receptor
Measurement: Ki = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 491.5, ALogP 2.68, HBA 8, HBD 3, PSA 148.17, QED 0.3
Compound (SMILES): COc1ccc([C@@H]2c3nc(NC(C)C)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)c(CO)c1
InChIKey: FVNKNOUQLKAPJI-CCDWMCETSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against [125I]ET1 binding to human endothelin B receptor
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 476.53, ALogP 4.11, HBA 7, HBD 3, PSA 110.14, QED 0.47
Compound (SMILES): O=C(O)C(CCCCn1cnc2c1NC=NCC2O)Cc1ccc(Br)cc1
InChIKey: ZMELRSSTECEKFZ-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Evaluated for the inhibition of calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 435.32, ALogP 3.25, HBA 6, HBD 3, PSA 99.74, QED 0.55
Compound (SMILES): COc1ccc([C@@H]2c3nc(NC(C)C)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)c(CN(C)C(C)=O)c1
InChIKey: DWNNWTCEZHVDLU-HZFUHODCSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against [125I]ET1 binding to human endothelin B receptor
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 531.61, ALogP 4.6, HBA 7, HBD 2, PSA 110.22, QED 0.43
Compound (SMILES): CC(N)C(=O)OC(C)(C)Cc1ccc(Cl)cc1
InChIKey: FZSPJBYOKQPKCD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibition of accumulation of [14C]5-HT (5-HT) in mouse brain slices
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 255.75, ALogP 2.55, HBA 3, HBD 1, PSA 52.32, QED 0.84
Compound (SMILES): CNC/C=C(/c1ccc(Br)cc1)c1cccnc1
InChIKey: AZFZKANGXPSDEA-NVNXTCNLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibition of accumulation of [14C]5-HT (5-HT) in mouse brain slices
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 303.2, ALogP 3.5, HBA 2, HBD 1, PSA 24.92, QED 0.93