lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(C(=O)OCc1ccccc1)C1CCN(CCC(C)(CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c2ccccc2)CC1
InChIKey: LUOBBLNPKHVPJK-ZCJFERALSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against C-C chemokine receptor type 3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 635.81, ALogP 6.1, HBA 5, HBD 2, PSA 97.98, QED 0.18
Compound (SMILES): C=CCN(C(=O)OCc1ccccc1)C1CCN(CCC(Cn2cnc3ccccc32)c2ccccc2)CC1
InChIKey: LMLXAFRSRSRFFX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Compound was evaluated for its inhibitory activity against C-C chemokine receptor type 3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 522.69, ALogP 6.5, HBA 5, HBD 0, PSA 50.6, QED 0.21
Compound (SMILES): Cn1cc(/C=C2\C(=O)Nc3ccc(S(N)(=O)=O)cc32)c2ccccc21
InChIKey: MLKHXLFEYOOYEY-NVNXTCNLSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA (unknown origin)
Measurement: IC50 = 4.17 nM (pChEMBL 8.380000114440918)
Descriptors: MW 353.4, ALogP 2.32, HBA 4, HBD 2, PSA 94.19, QED 0.69
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\C(=O)Nc3ccc(S(N)(=O)=O)cc31)cn2C
InChIKey: GNCKEUJKZQDWAH-APSNUPSMSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA (unknown origin)
Measurement: IC50 = 3.78 nM (pChEMBL 8.420000076293945)
Descriptors: MW 383.43, ALogP 2.33, HBA 5, HBD 2, PSA 103.42, QED 0.68
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(C(=O)C3CCCCC3)CC2)c1
InChIKey: ZPXYCOTYQCAIOD-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against trypsin
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 575.74, ALogP 3.26, HBA 5, HBD 3, PSA 136.66, QED 0.28
Compound (SMILES): COc1cccc(-c2ccc(C)n2CC[C@@H]2C[C@@H](O)CC(=O)O2)c1
InChIKey: ZUJYBBIDWOTFNW-NVXWUHKLSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 329.4, ALogP 2.93, HBA 5, HBD 1, PSA 60.69, QED 0.86
Compound (SMILES): CCCCCC(=O)N1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: CROIYCWSNRBUTI-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against trypsin
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 563.72, ALogP 3.26, HBA 5, HBD 3, PSA 136.66, QED 0.19
Compound (SMILES): CCN(C(=O)OCc1ccccc1)C1CCN(CCC(CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c2cccc(Cl)c2)CC1
InChIKey: UYRIKGJBKKNPSC-UEQQQCIWSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against C-C chemokine receptor type 3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 656.23, ALogP 6.58, HBA 5, HBD 2, PSA 97.98, QED 0.17
Compound (SMILES): CCN(C(=O)OCc1ccccc1)C1CCN(CCC(CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c2ccccc2)CC1
InChIKey: BQRVLHNYCPOZSY-VWERDZHISA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against C-C chemokine receptor type 3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 621.78, ALogP 5.93, HBA 5, HBD 2, PSA 97.98, QED 0.19
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2CCC(COP(=O)(O)O)COP(=O)(O)O
InChIKey: PNKXGOOONVKRHI-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor (unknown origin)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 445.69, ALogP 0.75, HBA 9, HBD 5, PSA 189.15, QED 0.25
Compound (SMILES): COc1ccc2[nH]cc(/C=C3\C(=O)Nc4ccc(S(N)(=O)=O)cc43)c2c1
InChIKey: SDSZFWFNRRXLGU-UUASQNMZSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TrkB (unknown origin)
Measurement: IC50 = 8.53 nM (pChEMBL 8.069999694824219)
Descriptors: MW 369.4, ALogP 2.32, HBA 4, HBD 3, PSA 114.28, QED 0.61
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: MIJYXULNPSFWEK-GTOFXWBISA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human recombinant LMW-PTP2 expressed in Escherichia coli TB1 using p-nitrophenyl phosphate as substrate after 1 hr
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 456.71, ALogP 7.23, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(C=O)CC2)c1
InChIKey: CCIUEYWVRCQMRD-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against trypsin
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 493.59, ALogP 1.31, HBA 5, HBD 3, PSA 136.66, QED 0.25
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc3ccccc23)CC1
InChIKey: SSYPATBDYOCKHJ-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against trypsin
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 543.67, ALogP 1.12, HBA 6, HBD 3, PSA 153.73, QED 0.29
Compound (SMILES): Cc1ccc(C2CCCCC2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: PLAOFIRLJLTRNR-HZPDHXFCSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 305.42, ALogP 3.3, HBA 4, HBD 1, PSA 51.46, QED 0.87
Compound (SMILES): Cc1ccc(-c2cccc3ccccc23)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: MVCRJKMSDFMOAD-QZTJIDSGSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 349.43, ALogP 4.07, HBA 4, HBD 1, PSA 51.46, QED 0.72
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\C(=O)Nc3ccc(S(=O)(=O)N(C)C)cc31)cn2C
InChIKey: IUYOPWGGWWAKPE-NVMNQCDNSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of GAL4 fused TrkB (unknown origin) expressed in MG87 cells transfected with pFA2-Elk plasmid and pFR-luciferase plasmid measured for 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 141.83 nM (pChEMBL 6.849999904632568)
Descriptors: MW 411.48, ALogP 2.93, HBA 5, HBD 1, PSA 80.64, QED 0.67
Compound (SMILES): C=CCN(C(=O)OCc1ccccc1)C1CCN(CCC(C)(CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c2ccccc2)CC1
InChIKey: YSXFAOWWSOLDFZ-QQKHLPPFSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against C-C chemokine receptor type 3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 647.82, ALogP 6.27, HBA 5, HBD 2, PSA 97.98, QED 0.13
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(CCO)CC2)c1
InChIKey: SVQXGJDWUSQUPO-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against trypsin
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 509.63, ALogP 1.15, HBA 6, HBD 4, PSA 139.82, QED 0.25
Compound (SMILES): Cc1ccc(-c2ccccc2O)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: HRJNORMWLOECJJ-ZIAGYGMSSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 315.37, ALogP 2.63, HBA 5, HBD 2, PSA 71.69, QED 0.85
Compound (SMILES): COc1ccccc1-c1ccc(C)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: WQWAGILDBLSBQH-HUUCEWRRSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 329.4, ALogP 2.93, HBA 5, HBD 1, PSA 60.69, QED 0.86
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1cn(C)c3ccc(OC)cc13)C(=O)N2
InChIKey: LAQJEWDIRFJSCE-IUXPMGMMSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of GAL4 fused TrkA (unknown origin) expressed in PC12 cells transfected with pFA2-Elk plasmid and pFR-luciferase plasmid measured for 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 9.977 nM (pChEMBL 8)
Descriptors: MW 397.46, ALogP 2.59, HBA 5, HBD 2, PSA 89.43, QED 0.66
Compound (SMILES): CCCC(=O)N1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: DQNANQHFICTMEW-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against trypsin
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 535.67, ALogP 2.48, HBA 5, HBD 3, PSA 136.66, QED 0.29
Compound (SMILES): Cc1ccc(-c2cccc(C(F)(F)F)c2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: FDQMBHADFAULHR-HZPDHXFCSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 367.37, ALogP 3.94, HBA 4, HBD 1, PSA 51.46, QED 0.83
Compound (SMILES): C=CCN(C(=O)OCc1ccccc1)C1CCN(CCC(C)(CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c2cccc(Cl)c2)CC1
InChIKey: DAVRJXPJVSQXKU-QQKHLPPFSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against C-C chemokine receptor type 3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 682.27, ALogP 6.92, HBA 5, HBD 2, PSA 97.98, QED 0.12
Compound (SMILES): C=CCN(C(=O)OCc1ccccc1)C1CCN(CCC(CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c2cccc(Cl)c2)CC1
InChIKey: NFDWHZURYHOESQ-LMZJGDDPSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against C-C chemokine receptor type 3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 668.24, ALogP 6.75, HBA 5, HBD 2, PSA 97.98, QED 0.12
Compound (SMILES): COc1ccc(Sc2ccccc2CN(C)C)c(N)c1
InChIKey: HYOCZQPMJUZYKD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity in LLC-PK1 cells by SERT binding assay by using [125I]IDAM as a radioligand
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 288.42, ALogP 3.49, HBA 4, HBD 1, PSA 38.49, QED 0.85
Compound (SMILES): CCCN1CCc2cc(F)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: TVIUJNLDORXPPC-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]domperidone from dopamine D2 receptor high binding site in Sprague-Dawley rat striatum by scintillation counting
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 313.37, ALogP 3.77, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): Cc1ccc(-c2ccc(O)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: NWLCBPATGSGBMW-HZPDHXFCSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 315.37, ALogP 2.63, HBA 5, HBD 2, PSA 71.69, QED 0.85
Compound (SMILES): Cc1ccc(CN2CCN(CC(=O)N3c4ccccc4CC3C)CC2)cc1
InChIKey: BKDQVRCFIJMWOR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human dopamine D4 receptor was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 363.5, ALogP 3.09, HBA 3, HBD 0, PSA 26.79, QED 0.84
Compound (SMILES): CC(C)c1ccc(-c2ccc(F)cc2)n1CC(C)[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: OMUIQGPGHFNSLA-SBCCGAISSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 359.44, ALogP 4.12, HBA 4, HBD 1, PSA 51.46, QED 0.82
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1
InChIKey: OCWDFPOKWYMLGH-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Maximal reporter activity against human Peroxisome proliferator activated receptor gamma Gal4 chimeric in transiently transfected CV-1 cells by functional assay.
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 416.48, ALogP 4.94, HBA 5, HBD 1, PSA 77.49, QED 0.42
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)nc2ccc(C)cn12
InChIKey: PGKICPOZCQGAHE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 280.33, ALogP 3.49, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): CN[C@H](Cc1c(C)cc(O)cc1C)C(=O)N1Cc2ccccc2CC1C(=O)O
InChIKey: IJJCVNWFPAZCQT-FIWHBWSRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory activity against Opioid receptor mu 1 in an in vitro guinea pig ileum assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.46, ALogP 2.18, HBA 4, HBD 3, PSA 89.87, QED 0.74
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)nc2ccccn12
InChIKey: XFGHRPOEPNBKEM-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of Ro 5-4864 from peripheral (renal cell) Benzodiazepine receptor
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 266.3, ALogP 3.18, HBA 4, HBD 0, PSA 43.6, QED 0.68
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MVUYXNQARFGHMJ-DCSNJQJVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]naloxone binding to rat brain homogenate Opioid receptor mu
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 545.64, ALogP 0.71, HBA 6, HBD 6, PSA 176.64, QED 0.18
Compound (SMILES): Nc1nc(N)c2c3c(sc2n1)CCCCCCCCCC3
InChIKey: JAGIFIWFCDRBDB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Tested for inhibitory activity against dihydrofolate reductase in Lactobacillus casei
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 304.46, ALogP 4.08, HBA 5, HBD 2, PSA 77.82, QED 0.77
Compound (SMILES): Cc1sc2nc(N)nc(N)c2c1Cc1ccccc1
InChIKey: UBEKRQCLVPLZMA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Tested for inhibitory activity against dihydrofolate reductase in Beef liver
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 270.36, ALogP 2.75, HBA 5, HBD 2, PSA 77.82, QED 0.75
Compound (SMILES): Cc1sc2nc(N)nc(N)c2c1-c1ccc(Cl)cc1
InChIKey: JWNWSLQXBITNEM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Tested for inhibitory activity against dihydrofolate reductase in Beef liver
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 290.78, ALogP 3.48, HBA 5, HBD 2, PSA 77.82, QED 0.72
Compound (SMILES): Cc1c(Cc2ccccc2)sc2nc(N)nc(N)c12
InChIKey: VQQXEPFQMVLAHH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Tested for inhibitory activity against dihydrofolate reductase in Beef liver
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 270.36, ALogP 2.75, HBA 5, HBD 2, PSA 77.82, QED 0.75
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(CC(C)C)cc2)c1C
InChIKey: BWTQPWDURQZRKQ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of Human Endothelin B receptor expressed in CHO Cells.
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 384.5, ALogP 4.96, HBA 4, HBD 1, PSA 72.2, QED 0.65
Compound (SMILES): COc1ccc(OC)c(-c2sc3nc(N)nc(N)c3c2C)c1
InChIKey: HZLAEKPBPKLCAR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Tested for inhibitory activity against dihydrofolate reductase in human
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 316.39, ALogP 2.85, HBA 7, HBD 2, PSA 96.28, QED 0.77
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2CC1C(N)=O)N(C)C
InChIKey: MTUOGMXYYQVUNR-LBAQZLPGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Antagonist activity against Opioid receptor mu 1 iin a guinea pig ileum assay
Measurement: Kd = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 395.5, ALogP 1.92, HBA 4, HBD 2, PSA 86.87, QED 0.81
Compound (SMILES): Nc1nc(N)c2c3c(sc2n1)CCCCCC3
InChIKey: NZUZCIKDNIBNIL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Tested for inhibitory activity against dihydrofolate reductase in Lactobacillus casei
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 248.35, ALogP 2.51, HBA 5, HBD 2, PSA 77.82, QED 0.75
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: ZZCHHVUQYRMYLW-HKBQPEDESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Ability to promote differentiation of C3H10T1/2 stem cells to adipocytes using lipogenesis assay mediated through activation of Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 1.479 nM (pChEMBL 8.829999923706055)
Descriptors: MW 546.62, ALogP 6.61, HBA 6, HBD 2, PSA 101.66, QED 0.17
Compound (SMILES): COC(=O)c1ccccc1N[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIKey: KEGOAFNIGUBYHZ-SANMLTNESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human Peroxisome proliferator activated receptor alpha using scintillation proximity assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 500.55, ALogP 5.17, HBA 7, HBD 2, PSA 110.89, QED 0.27
Compound (SMILES): COc1cc(-c2sc3nc(N)nc(N)c3c2C)cc(OC)c1OC
InChIKey: SXUGSMNMVLHYAS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Tested for inhibitory activity against dihydrofolate reductase in human
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.41, ALogP 2.86, HBA 8, HBD 2, PSA 105.51, QED 0.75
Compound (SMILES): Cc1c(-c2ccc(Cl)c(Cl)c2)sc2nc(N)nc(N)c12
InChIKey: YJQGTWXFPZUEAF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Tested for inhibitory activity against dihydrofolate reductase in Beef liver
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 325.22, ALogP 4.14, HBA 5, HBD 2, PSA 77.82, QED 0.7
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2CC1C(=O)O)N(C)C
InChIKey: MDTMCHLPEWCDEO-BGERDNNASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Antagonist activity against Opioid receptor mu 1 iin a guinea pig ileum assay
Measurement: Kd = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 396.49, ALogP 2.52, HBA 4, HBD 2, PSA 81.08, QED 0.81
Compound (SMILES): COc1ccccc1N1CCN(CCCC(O)c2ccc(F)cc2)CC1
InChIKey: LCZRXFYSMJIDQQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: pKi value against rat Dopamine receptor D2.
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 358.46, ALogP 3.47, HBA 4, HBD 1, PSA 35.94, QED 0.82
Compound (SMILES): Cc1c(-c2ccccc2)sc2nc(N)nc(N)c12
InChIKey: DMKSLYUPVBFQGV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Tested for inhibitory activity against dihydrofolate reductase in Beef liver
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 256.33, ALogP 2.83, HBA 5, HBD 2, PSA 77.82, QED 0.7
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](C(=O)N1Cc2ccccc2CC1C(=O)O)N(C)C
InChIKey: MDTMCHLPEWCDEO-VQCQRNETSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory activity against Opioid receptor mu 1 in an in vitro guinea pig ileum assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.49, ALogP 2.52, HBA 4, HBD 2, PSA 81.08, QED 0.81
Compound (SMILES): COc1ccc(OC)c(CCc2sc3nc(N)nc(N)c3c2C)c1
InChIKey: CORRFHRBZLKMLF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase.
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 344.44, ALogP 2.97, HBA 7, HBD 2, PSA 96.28, QED 0.74
Compound (SMILES): CCCN[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIKey: RDGUFKZGMLPVHL-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Maximal reporter activity against human Peroxisome proliferator activated receptor gamma Gal4 chimeric in transiently transfected CV-1 cells by functional assay.
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 408.5, ALogP 4.27, HBA 5, HBD 2, PSA 84.59, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(CCOCc2ccc(F)cc2)CC1
InChIKey: BNKBVKYOPJQHNN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: pKi value against rat Dopamine receptor D2.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 344.43, ALogP 3.17, HBA 4, HBD 0, PSA 24.94, QED 0.72
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12
InChIKey: QYVWBXJKZUCSNI-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [11C]PK11195 from TSPO in rat kidney mitochondrial membrane
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 438.79, ALogP 6.15, HBA 3, HBD 0, PSA 37.61, QED 0.44
Compound (SMILES): COc1ccc(OC)c(Cc2sc3nc(N)nc(N)c3c2C)c1
InChIKey: WVIZZYJRTWDOHO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 330.41, ALogP 2.77, HBA 7, HBD 2, PSA 96.28, QED 0.76
Compound (SMILES): Cc1ccc(CN2CCN(CC(=O)N3c4ccccc4C[C@H]3C)CC2)cc1
InChIKey: BKDQVRCFIJMWOR-LJQANCHMSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards Dopamine receptor D4 was determined via standard competitive displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 363.5, ALogP 3.09, HBA 3, HBD 0, PSA 26.79, QED 0.84
Compound (SMILES): COc1ccccc1/C=C1\Cc2ccccc2C1=O
InChIKey: CLFNHKWJZKXJQU-SDNWHVSQSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 250.3, ALogP 3.52, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2ccc(F)cc2)CC1
InChIKey: OHHOLPBLYOJVEF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: pKi value against rat Dopamine receptor D2.
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 342.46, ALogP 3.98, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): COc1cc(CCc2sc3nc(N)nc(N)c3c2C)cc(OC)c1OC
InChIKey: WRLXLJUKEGXYMH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Tested for inhibitory activity against dihydrofolate reductase in human
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.47, ALogP 2.98, HBA 8, HBD 2, PSA 105.51, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(CC/C=C/c2ccc(F)cc2)CC1
InChIKey: RZIVFBRAKJMQQL-GQCTYLIASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: pKi value against rat Dopamine receptor D2.
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 340.44, ALogP 4.06, HBA 3, HBD 0, PSA 15.71, QED 0.79
Compound (SMILES): CN[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N1Cc2ccccc2CC1C(=O)O
InChIKey: IJJCVNWFPAZCQT-XJDOXCRVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory activity against Opioid receptor mu 1 in an in vitro guinea pig ileum assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.46, ALogP 2.18, HBA 4, HBD 3, PSA 89.87, QED 0.74
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)nc2ccc(Cl)cn12
InChIKey: ZSIIKCZWUHINMD-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of Ro 5-4864 from peripheral (renal cell) Benzodiazepine receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.75, ALogP 3.83, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): CN[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N1Cc2ccccc2CC1C(N)=O
InChIKey: OPHUJOIWOCVSQQ-XJDOXCRVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory activity against Opioid receptor mu 1 in an in vitro guinea pig ileum assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.48, ALogP 1.58, HBA 4, HBD 3, PSA 95.66, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(CCCOc2ccc(F)cc2)CC1
InChIKey: LQGLHKCHSBLXDL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: pKi value against rat Dopamine receptor D2.
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 344.43, ALogP 3.43, HBA 4, HBD 0, PSA 24.94, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)/C(=C/c1c[nH]c3ccccc13)C(=O)N2
InChIKey: AFTGOSQNWXOYGE-AUWJEWJLSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA (unknown origin)
Measurement: IC50 = 11.14 nM (pChEMBL 7.949999809265137)
Descriptors: MW 339.38, ALogP 2.31, HBA 3, HBD 3, PSA 105.05, QED 0.62
Compound (SMILES): COc1ccc(C(O)C(C)Oc2ccc([C@H]3O[C@H](c4ccc(OC(C)C(O)c5ccc(OC)c(OC)c5)c(OC)c4)[C@H](C)[C@H]3C)cc2OC)cc1OC
InChIKey: ZGXXNVOBEIRACL-JAWLWFRMSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: In vitro inhibitory concentration against human Acyl coenzyme A:cholesterol acyltransferase 1 expressed in Hi5 cells
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 732.87, ALogP 7.82, HBA 11, HBD 2, PSA 123.53, QED 0.12
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2ccccc2)CC1
InChIKey: VINJWMQYVRCWQC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: pKi value against rat Dopamine receptor D2.
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 339.44, ALogP 2.25, HBA 4, HBD 1, PSA 44.81, QED 0.88
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2cccs2)CC1
InChIKey: XCSPUFATFOILKU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: pKi value against rat Dopamine receptor D2.
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 345.47, ALogP 2.31, HBA 5, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): COc1ccc(/C=C2\Cc3ccccc3C2=O)cc1OC
InChIKey: FJGZVPFZRZDBNC-NTEUORMPSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 280.32, ALogP 3.53, HBA 3, HBD 0, PSA 35.53, QED 0.81
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: JIFUZIJTCAAWNY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Dopamine receptor D2 functional activity was assessed via inhibition of forskolin stimulated cAMP production from Whole cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 383.92, ALogP 3.44, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1ccccc1C)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: XFWHGYUORWRMIN-BBACVFHCSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro displacement of [125I]BH-CCK-8 from cDNA of human Cholecystokinin type B receptor expressed in CHO-K1 cells
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 782.9, ALogP 2.51, HBA 7, HBD 8, PSA 244.92, QED 0.06
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2ccco2)CC1
InChIKey: PVJYNFRNHSYBAL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: pKi value against rat Dopamine receptor D2.
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 329.4, ALogP 1.84, HBA 5, HBD 1, PSA 57.95, QED 0.88
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: WZHKXNSOCOQYQX-FUAFALNISA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: Tested for GH-releasing property using classical rat pituitary cell assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 873.03, ALogP 1.03, HBA 9, HBD 11, PSA 300.89, QED 0.04
Compound (SMILES): Cc1ccc(-c2c(C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n(C)c(=O)c3ncccc23)cc1
InChIKey: GIAQQXUCTFYCHO-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at Tachykinin receptor 1 by measuring its ability to inhibit [125I]BH-SP binding in human IM-9 cells (Lymphoblast cells).
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 533.47, ALogP 6.22, HBA 4, HBD 0, PSA 55.2, QED 0.29
Compound (SMILES): CC(C1=C(O)C(CCc2ccccc2)(C(=O)NC(C)(C)C)OC1=O)c1ccccc1
InChIKey: VMPXKFBRICFDMH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Evaluated for inhibition of Protease after resynthesis and purification
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 407.51, ALogP 4.45, HBA 4, HBD 2, PSA 75.63, QED 0.69
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2ccncc2)CC1
InChIKey: IQYRBWJVVBVMOS-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from dopamine D1 receptor in rat striatum incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 340.43, ALogP 1.64, HBA 5, HBD 1, PSA 57.7, QED 0.87
Compound (SMILES): NCc1cccc(NC(=O)CN2CCCCC(NC(=O)c3ccc(-c4ccccc4)cc3)C2=O)c1
InChIKey: SQJJYHFSTOCHPK-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Compound was tested for inhibition of human tissue type plasminogen activator
Measurement: IC50 > 130 nM (pChEMBL 6.886000156402588)
Descriptors: MW 470.57, ALogP 3.56, HBA 4, HBD 3, PSA 104.53, QED 0.49
Compound (SMILES): Oc1c(-c2ccsc2)cnc2c(-c3cccc(C(F)(F)F)c3)cnn12
InChIKey: PEJYYKCLGNUTMG-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-5-beta-3-gamma-2 subunits expressed in HEK 293 cells
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 361.35, ALogP 4.85, HBA 5, HBD 1, PSA 50.42, QED 0.56
Compound (SMILES): Oc1c(-c2ccsc2)cnc2c(-c3ccsc3)cnn12
InChIKey: YMMHTJXRNKRNHM-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-5-beta-3-gamma-2 subunits expressed in HEK 293 cells
Measurement: Ki = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 299.38, ALogP 3.89, HBA 6, HBD 1, PSA 50.42, QED 0.61
Compound (SMILES): COC(=O)[C@H](Cc1ccc(C#Cc2ccccc2)cc1)NC(=O)C[C@H]1CCCN(C(=N)N)C1
InChIKey: MRNGXYMKYHNMLV-PKTZIBPZSA-N
Target: Interleukin-2 receptor subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P01589
Assay: Inhibition of IL-2R alpha (unknown origin)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 446.55, ALogP 2.28, HBA 4, HBD 3, PSA 108.51, QED 0.27
Compound (SMILES): NCc1cccc(NC(=O)CN2CCCCC(NC(=O)CC(c3ccccc3)c3ccccc3)C2=O)c1
InChIKey: XLHDYTQMNPVLMS-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Compound was tested for inhibition of human tissue type plasminogen activator
Measurement: IC50 > 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 498.63, ALogP 3.8, HBA 4, HBD 3, PSA 104.53, QED 0.42
Compound (SMILES): Cc1cccc(-n2cc3c(n2)c(N)nc2ccccc23)c1
InChIKey: NJFGXLMDWIXVEW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 274.33, ALogP 3.46, HBA 4, HBD 1, PSA 56.73, QED 0.58
Compound (SMILES): Cc1ccc(CN)cc1NC(=O)CN1CCCCC(NC(=O)c2ccc(-c3ccccc3)cc2)C1=O
InChIKey: BVTOALZLIBJPNB-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Compound was tested for inhibition of human tissue type plasminogen activator
Measurement: IC50 > 450 nM (pChEMBL 6.3470001220703125)
Descriptors: MW 484.6, ALogP 3.87, HBA 4, HBD 3, PSA 104.53, QED 0.47
Compound (SMILES): Cc1ccc(-n2cc3c(n2)c(N)nc2ccccc23)cc1
InChIKey: XVEJYBYRDZTECS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 274.33, ALogP 3.46, HBA 4, HBD 1, PSA 56.73, QED 0.58
Compound (SMILES): Oc1c(-c2ccsc2)cnc2c(-c3cccc(Br)c3)cnn12
InChIKey: AMDJHJJNKSGMBL-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-5-beta-3-gamma-2 subunits expressed in HEK 293 cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 372.25, ALogP 4.59, HBA 5, HBD 1, PSA 50.42, QED 0.56
Compound (SMILES): NCc1ccc(Cl)c(NC(=O)CN2CCCCC(NC(=O)c3ccc(-c4ccccc4)cc3)C2=O)c1
InChIKey: JTDHGVJBDFRZDP-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Compound was tested for inhibition of human tissue type plasminogen activator
Measurement: IC50 > 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 505.02, ALogP 4.22, HBA 4, HBD 3, PSA 104.53, QED 0.45
Compound (SMILES): COc1cc(CC(=O)OCC2=C[C@H]3[C@@H]4C(C)(C)[C@]4(OC(C)=O)[C@H](OC(=O)Cc4ccccc4)[C@@H](C)[C@]3(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)C2)ccc1O
InChIKey: OGRGWTXWAZBJKF-JXWJAAHMSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of [3H]- RTX binding to vanilloid receptor of rat urinary bladder
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 688.77, ALogP 3.8, HBA 11, HBD 3, PSA 165.89, QED 0.2
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2ccncn2)CC1
InChIKey: JUASUUUSTHHWOL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: pKi value against rat Dopamine receptor D2.
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 341.42, ALogP 1.04, HBA 6, HBD 1, PSA 70.59, QED 0.85
Compound (SMILES): CC(C)=CCCC(C)C1=C(O)C(CCc2ccccc2)(C(=O)NC(C)(C)C)OC1=O
InChIKey: JHSYOWGHTHLLSW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Evaluated for inhibition of Protease after resynthesis and purification
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 413.56, ALogP 5.02, HBA 4, HBD 2, PSA 75.63, QED 0.46
Compound (SMILES): COc1ccccc1N1CCN(CC/N=C(\S)C2CCCCC2)CC1
InChIKey: MYBOXBVEOOITSF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: pKi value against rat Dopamine receptor D2.
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 361.56, ALogP 3.73, HBA 4, HBD 1, PSA 28.07, QED 0.48
Compound (SMILES): Cn1c(=O)c2nc(C3CCCC3)[nH]c2n(C)c1=O
InChIKey: SCVHFRLUNIOSGI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]-CHA binding to rat brain membrane Adenosine A1 receptor
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 248.29, ALogP 0.62, HBA 5, HBD 1, PSA 72.68, QED 0.8
Compound (SMILES): COc1ccc(-n2cc3c(n2)c(N)nc2ccccc23)cc1
InChIKey: NHWOTOQPRYZNAV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 290.33, ALogP 3.16, HBA 5, HBD 1, PSA 65.96, QED 0.62
Compound (SMILES): COc1cc(Cc2sc3nc(N)nc(N)c3c2C)cc(OC)c1OC
InChIKey: XUIJYXWWCHQIJA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Tested for inhibitory activity against dihydrofolate reductase in human
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.44, ALogP 2.78, HBA 8, HBD 2, PSA 105.51, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(CCNC(C)=O)CC1
InChIKey: TYRMMHGVTGJEGA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: pKi value against rat Dopamine receptor D2.
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 277.37, ALogP 0.95, HBA 4, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): CC(C(=O)O)c1ccc(-c2ccccc2)cc1
InChIKey: JALUUBQFLPUJMY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Reversible competitive inhibition of prostaglandin G/H synthase 1
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 226.28, ALogP 3.54, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): Nc1cc([N+](=O)[O-])ccc1O
InChIKey: VLZVIIYRNMWPSN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 154.12, ALogP 0.88, HBA 4, HBD 2, PSA 89.39, QED 0.27
Compound (SMILES): Oc1cccc2c1O[C@H]1CCC[C@H]3CN(CC4CC4)CC[C@@]231
InChIKey: SQZBAUUHDXMUTO-FNHZYXHNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vivo binding affinity against sigma Opioid receptor was measured by using labeled ligand [3H]-SKF- 10,047 (1 nM)
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 299.41, ALogP 3.31, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): COc1ccccc1N1CCN(CC/N=C(\N)C2CCCCC2)CC1
InChIKey: RTZMZOSPFYMPPG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: pKi value against rat Dopamine receptor D2.
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 344.5, ALogP 2.75, HBA 4, HBD 1, PSA 54.09, QED 0.64
Compound (SMILES): Cc1[nH]c2ccccc2c1C[C@@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: RVWNMGKSNGWLOL-GIIHNPQRSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins and followed by UV irradiation and measured after 15 mins by radioligand binding assay
Measurement: IC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 887.06, ALogP 1.34, HBA 9, HBD 11, PSA 300.89, QED 0.04
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1N
InChIKey: DSBIJCMXAIKKKI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 152.15, ALogP 1.49, HBA 3, HBD 1, PSA 69.16, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)C2CCCCC2)CC1
InChIKey: HJFABTUBWNFTBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: pKi value against rat 5-hydroxytryptamine 1A receptor.
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 345.49, ALogP 2.51, HBA 4, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2CCC3(C=C(C(=O)NCCCN(C)C)CC3)Cc3ccccc32)cc1
InChIKey: BZWQFQJYEATIKN-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Evaluated for accumulation of cAMP in transfected HEK293 cells expressing human vasopressin V2 receptor
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 582.72, ALogP 5.75, HBA 4, HBD 2, PSA 81.75, QED 0.33
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2cc(N)c([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIKey: HAFSYIUXFNUVMN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity against rat muscarinic acetylcholine receptor M2 using heart tissue and [3H]N-methylscopolamine
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 395.44, ALogP 3.09, HBA 9, HBD 2, PSA 140.71, QED 0.27
Compound (SMILES): COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(OC(C)C(=O)O)c(C(=O)O)c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: UPBOZIZTMJKSPS-HMCKCBAOSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibitory potency against Cell division cycle 25 degree C
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 765.81, ALogP 3.87, HBA 11, HBD 6, PSA 236.12, QED 0.08
Compound (SMILES): Nc1nc2ccccc2c2cn(-c3ccccc3)nc12
InChIKey: MVHJGGYPZDDBQV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-CGS- 21680 binding at Adenosine A2A receptor in bovine striatal membranes.
Measurement: Ki = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 260.3, ALogP 3.16, HBA 4, HBD 1, PSA 56.73, QED 0.57
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2cc(Nc3ccccc3C#N)c([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIKey: MVJGXHDGHVCSQW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of [3H]N-methylscopolamine to rat muscarinic acetylcholine receptor M2 from heart tissue
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 496.55, ALogP 5.12, HBA 10, HBD 2, PSA 150.51, QED 0.2
Compound (SMILES): COc1cccc2c1O[C@H]1[C@@H](O)CC[C@H]3CN(CC4CC4)CC[C@@]231
InChIKey: IILIVCVVZSPCRP-QHERXFFYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vivo binding affinity against sigma Opioid receptor was measured by using labeled ligand [3H]-SKF- 10,047 (1 nM)
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 329.44, ALogP 2.58, HBA 4, HBD 1, PSA 41.93, QED 0.93
Compound (SMILES): O=C(NCCN1CCCCC1)C1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3F)cc1)c1ccccc1C2
InChIKey: ALTXCOPWMUDTBZ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Evaluated for accumulation of cAMP in transfected HEK293 cells expressing human vasopressin V2 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 594.73, ALogP 5.98, HBA 4, HBD 2, PSA 81.75, QED 0.35
Compound (SMILES): O=C(NCCN1CCCC1)C1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3F)cc1)c1ccccc1C2
InChIKey: UCNDRGGJCFHDEO-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Evaluated for accumulation of cAMP in transfected HEK293 cells expressing human vasopressin V2 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 580.7, ALogP 5.59, HBA 4, HBD 2, PSA 81.75, QED 0.38
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2CCC3(C=C(C(=O)NCCN(C)C)CC3)Cc3ccccc32)cc1
InChIKey: DDDKWJJIQKFHHH-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Evaluated for accumulation of cAMP in transfected HEK293 cells expressing human vasopressin V2 receptor
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 568.69, ALogP 5.36, HBA 4, HBD 2, PSA 81.75, QED 0.4
Compound (SMILES): CCCNc1cc(NCCSCc2ccc(CN(C)C)o2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: JONYPUKQVRMTRD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity against rat muscarinic acetylcholine receptor M2 using heart tissue and [3H]N-methylscopolamine
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 437.52, ALogP 4.32, HBA 9, HBD 2, PSA 126.72, QED 0.27
Compound (SMILES): COc1cccc2c1O[C@H]1C(=O)CC[C@H]3CN(CC4CC4)CC[C@@]231
InChIKey: OTEUCXIVYSDXSR-GKCIPKSASA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vivo binding affinity against sigma Opioid receptor was measured by using labeled ligand [3H]-SKF- 10,047 (1 nM)
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 327.42, ALogP 2.79, HBA 4, HBD 0, PSA 38.77, QED 0.86
Compound (SMILES): O=C1CC[C@H]2CN(CC3CC3)CC[C@@]23c2cccc(O)c2O[C@@H]13
InChIKey: XPJMFYKZWMSEIT-AGRHKRQWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vivo binding affinity against sigma Opioid receptor was measured by using labeled ligand [3H]-SKF- 10,047 (1 nM)
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 313.4, ALogP 2.49, HBA 4, HBD 1, PSA 49.77, QED 0.91
Compound (SMILES): COC(=O)CNC(=O)C1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3cc(F)ccc3C)cc1)c1ccccc1C2
InChIKey: LCAJHIWAYHQYBE-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Evaluated for accumulation of cAMP in transfected HEK293 cells expressing human vasopressin V2 receptor
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 569.63, ALogP 4.98, HBA 5, HBD 2, PSA 104.81, QED 0.41
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2CCC3(C=C(C(=O)NCCN4CCCCC4)CC3)Cc3ccccc32)cc1
InChIKey: VSJPOGSOFYKAOZ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Evaluated for accumulation of cAMP in transfected HEK293 cells expressing human vasopressin V2 receptor
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 608.76, ALogP 6.29, HBA 4, HBD 2, PSA 81.75, QED 0.33
Compound (SMILES): O=C1CC[C@@H]2CN(CC3CC3)CC[C@@]23c2cccc(O)c2O[C@@H]13
InChIKey: XPJMFYKZWMSEIT-VMDGZTHMSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vivo binding affinity against sigma Opioid receptor was measured by using labeled ligand [3H]-SKF- 10,047 (1 nM)
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 313.4, ALogP 2.49, HBA 4, HBD 1, PSA 49.77, QED 0.91