lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: URPYMXQQVHTUDU-SWZDEWTPSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Affinity against Neuropeptide Y2 receptor on SK-N-BE2 human neuroblastoma cells
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 4253.71
Compound (SMILES): C[C@H]1CCCC[C@@H]1OC(=O)N[C@](C)(Cc1c[nH]c2ccccc12)C(=O)N[C@H](CO)Cc1ccccc1.O
InChIKey: ABZVZPIJQNLYSC-DSYLAKNMSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 491.63, ALogP 4.49, HBA 4, HBD 4, PSA 103.45, QED 0.35
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: GZWUQPQBOGLSIM-DNTYTYIFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Effective concentration required for intracellular cAMP accumulation against Melanocortin 3 receptor
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 1570.8
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: URPYMXQQVHTUDU-VBSKLLDZSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Affinity against Neuropeptide Y2 receptor on SK-N-BE2 human neuroblastoma cells
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 4253.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: FSZXSLLSWUIASA-PVIRPWSYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Affinity against Neuropeptide Y2 receptor on SK-N-BE2 human neuroblastoma cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 4267.74
Compound (SMILES): COC(=O)[C@H]1C2CCCC(C[C@H]1c1ccccc1)N2C
InChIKey: BKQAVNYMOZGBMJ-BHDPWAOGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter in rat caudate putamen tissue using [3H]WIN-35428 radioligand.
Measurement: Ki = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 273.38, ALogP 2.82, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCCCCCSC[C@H]1C2CC[C@@H](O2)[C@H]1C/C=C\CCCC(=O)O
InChIKey: YHSIOGBAMKKEDO-CMKHJVDASA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for inhibition of specific binding of HSQ (5,6-di-3H-SQ 29,548) in washed platelets
Measurement: Kd = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 354.56, ALogP 5.29, HBA 3, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): CCC(=O)N(c1ccccc1)[C@H]1CCN(CCc2ccc(N=C=S)cc2)C[C@@H]1C
InChIKey: ZQESQBVNDBLWAM-CVDCTZTESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: The ability of comp[ound to inhibit [3H]DADL binding to the delta receptor of the NG108-15 cells at 10 min and 37 degree C
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 407.58, ALogP 5.12, HBA 4, HBD 0, PSA 35.91, QED 0.47
Compound (SMILES): CN1CC2CC1C[C@@H](OC(=O)c1ccccc1)C2
InChIKey: JJGGJOXCHDPVTJ-UBHUBRDASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]3-beta-(p-fluorophenyl)tropane-2beta-carboxylic acid methyl ester [3H]7a binding to Dopamine transporter of rat striatal membranes
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 245.32, ALogP 2.33, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): COCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: OPOYAWWWOKBVEB-FXDMDENDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against gamma thrombin
Measurement: Ki = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 659.63
Compound (SMILES): CCS(=O)(=O)O.O[C@H]1C[C@H]2CC[C@@H](C1)N2CCCN1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: TZDSHVRGWKAGEA-KJEGMACNSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 400.98, ALogP 5.32, HBA 4, HBD 1, PSA 26.71, QED 0.75
Compound (SMILES): COc1cc(Cl)ccc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccco1
InChIKey: PGXSSBALVLNDFL-PHZGNYQRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A in rat brain cerebral cortex after 20 mins by scintillation counting
Measurement: Ki = 681.7 nM (pChEMBL 6.170000076293945)
Descriptors: MW 374.87, ALogP 3.87, HBA 4, HBD 1, PSA 54.71, QED 0.86
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccco1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIKey: IHFKUUHNHKRBIO-QKDCVEJESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A in rat brain cerebral cortex after 20 mins by scintillation counting
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 389.84, ALogP 3.77, HBA 5, HBD 1, PSA 88.62, QED 0.62
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccco1
InChIKey: ALWXXPBCPWBWHH-ZSOGYDGISA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A in rat brain cerebral cortex after 20 mins by scintillation counting
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 389.88, ALogP 3.45, HBA 5, HBD 2, PSA 80.73, QED 0.77
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccco1)c1cccc2ccccc12
InChIKey: ZDGGIHYVFAXCLZ-LDLYASANSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A in rat brain cerebral cortex after 20 mins by scintillation counting
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 360.46, ALogP 4.36, HBA 3, HBD 1, PSA 45.48, QED 0.75
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccco1)c1ccc2ccccc2c1
InChIKey: IILPLAOABJATAZ-MZADTFQBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A in rat brain cerebral cortex after 20 mins by scintillation counting
Measurement: Ki = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 360.46, ALogP 4.36, HBA 3, HBD 1, PSA 45.48, QED 0.75
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2CC1CCCO1)c1ccccc1
InChIKey: MKDFWWSSCBFLQD-ADUSGHPRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A in rat brain cerebral cortex after 20 mins by scintillation counting
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 314.43, ALogP 2.59, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): COc1cccc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3CC2CCCO2)c1
InChIKey: CXDYANQSQGATOW-RBGHCQPRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A in rat brain cerebral cortex after 20 mins by scintillation counting
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 344.46, ALogP 2.6, HBA 4, HBD 1, PSA 50.8, QED 0.89
Compound (SMILES): COc1ccc(Cl)cc1C(=O)N[C@H]1C[C@H]2CC[C@@H](C1)N2CC1CCCO1
InChIKey: RIEMXJMKVGFKQM-JEVFAZOZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A in rat brain cerebral cortex after 20 mins by scintillation counting
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 378.9, ALogP 3.25, HBA 4, HBD 1, PSA 50.8, QED 0.85
Compound (SMILES): COc1ccc(F)cc1C(=O)N[C@H]1C[C@H]2CC[C@@H](C1)N2CC1CCCO1
InChIKey: RMYJHKWCNASDMS-JEVFAZOZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A in rat brain cerebral cortex after 20 mins by scintillation counting
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 362.45, ALogP 2.74, HBA 4, HBD 1, PSA 50.8, QED 0.88
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1C[C@H]2CC[C@@H](C1)N2CC1CCCO1
InChIKey: ZCAJSDJHROYKRV-SPNCFVGKSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A in rat brain cerebral cortex after 20 mins by scintillation counting
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 393.92, ALogP 2.83, HBA 5, HBD 2, PSA 76.82, QED 0.75
Compound (SMILES): O=C(N[C@H]1C[C@H]2CC[C@@H](C1)N2CC1CCCO1)c1cccc2ccccc12
InChIKey: AVTQCLISYQTDGJ-RKZNWXTNSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A in rat brain cerebral cortex after 20 mins by scintillation counting
Measurement: Ki = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 364.49, ALogP 3.74, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): O=C(N[C@H]1C[C@H]2CC[C@@H](C1)N2CC1CCCO1)c1ccc2ccccc2c1
InChIKey: VONACKKTKYGFTQ-PVTQMLBVSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A in rat brain cerebral cortex after 20 mins by scintillation counting
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 364.49, ALogP 3.74, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): O=C(N[C@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1)c1cccc2ccccc12
InChIKey: XVAVJGIUMJWANK-KOUNCHBCSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A in rat brain cerebral cortex after 20 mins by scintillation counting
Measurement: Ki = 393.8 nM (pChEMBL 6.409999847412109)
Descriptors: MW 370.5, ALogP 4.77, HBA 2, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): O=C(N[C@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1)c1ccc2ccccc2c1
InChIKey: SZQSNCKURPPYDK-BKFWDETESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A in rat brain cerebral cortex after 20 mins by scintillation counting
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 370.5, ALogP 4.77, HBA 2, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): COc1cccc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccn2)c1OC
InChIKey: WDGKRJOWJWPMDB-BCDXTJNWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A in rat brain cerebral cortex after 20 mins by scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 381.48, ALogP 3.02, HBA 5, HBD 1, PSA 63.69, QED 0.83
Compound (SMILES): COc1cccc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2cccnc2)c1OC
InChIKey: WLWMCLIVTDROGV-BCDXTJNWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A in rat brain cerebral cortex after 20 mins by scintillation counting
Measurement: Ki = 955.9 nM (pChEMBL 6.019999980926514)
Descriptors: MW 381.48, ALogP 3.02, HBA 5, HBD 1, PSA 63.69, QED 0.83
Compound (SMILES): COc1cccc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccncc2)c1OC
InChIKey: YQAAQEWGUXUHKQ-BCDXTJNWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A in rat brain cerebral cortex after 20 mins by scintillation counting
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 381.48, ALogP 3.02, HBA 5, HBD 1, PSA 63.69, QED 0.83
Compound (SMILES): CN1C(=O)CC[C@H]2C1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCCO1
InChIKey: BPRIGTHVTULYGO-NWUJQAFJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 329.48, ALogP 4.13, HBA 2, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: HVYKDVIWDWBQOJ-LHCIGQOGSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.57, ALogP 3.99, HBA 2, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): COC(=O)N1[C@@H]2CC[C@H]1C[C@@](O)(C#Cc1cccc(C)c1)C2
InChIKey: SONLNLJEFBMKGV-ALXJQNPVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of mGlu5 receptor in rat primary astrocytes assessed as inhibition of L-quisqualate-induced intracellular calcium mobilization preincubated for 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 47.9 nM (pChEMBL 7.320000171661377)
Descriptors: MW 299.37, ALogP 2.47, HBA 3, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1O[C@H]1C[C@H]3CC[C@@H](C1)N3)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: DLMNRMMMRHQZQO-YNJHGXNASA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156V mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 901.14, ALogP 5.48, HBA 11, HBD 4, PSA 194.36, QED 0.23
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1O[C@@H]1C[C@H]3CC[C@@H](C1)N3CCOC)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: HEEIJMKNGCBREX-ABXFNQQJSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156V mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 933.18, ALogP 5.31, HBA 12, HBD 3, PSA 194.8, QED 0.25
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1O[C@@H]1C[C@H]3CC[C@@H](C1)N3CC)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: LIZPNDYUGXUWGM-BGOMOUHJSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156V mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 903.16, ALogP 5.68, HBA 11, HBD 3, PSA 185.57, QED 0.26
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1O[C@H]1C[C@H]3CC[C@@H](C1)N3CCOC)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: JCBVCONOEOAUIB-BYILCJGPSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156V mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 959.22, ALogP 5.84, HBA 12, HBD 3, PSA 194.8, QED 0.22
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1O[C@H]1C[C@H]3CC[C@@H](C1)N3C)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: SJKAIKDXYRESJA-FXBWNSQZSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156V mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 915.17, ALogP 5.83, HBA 11, HBD 3, PSA 185.57, QED 0.26
Compound (SMILES): CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)C3)c1
InChIKey: WKDNQONLGXOZRG-BOPKNSRXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Diluted TR-FRET Assay: TR-FRET AssayThe beta-secretase enzyme used in the TR-FRET is prepared as follows: The cDNA for the soluble part of the human beta-Secretase (AA 1-AA 460) was cloned using the ASP2-Fc10-1-IRES-GFP-neoK mammalian expression vector. The gene was fused to the Fc domain of IgG1 (affinity tag) and stably cloned into HEK 293 cells. Purified sBACE-Fc was stored in -80 C. in Tris buffer, pH 9.2 and had a purity of 40%.The enzyme (truncated form) was diluted to 6 ug/mL (stock 1.3 mg/mL) and the substrate (Europium)CEVNLDAEFK(Qsy7) to 200 nM (stock 120 uM) in reaction buffer (NaAcetate, chaps, triton x-100, EDTA pH4.5). The robotic systems Biomek FX and Velocity 11 were used for all liquid handling and the enzyme and substrate solutions were kept on ice until they were placed in the robotic system. Enzyme (9 ul) was added to the plate then 1 ul of compound in dimethylsulphoxide was added, mixed and pre-incubated for 10 minutes.
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 412.54, ALogP 4.24, HBA 5, HBD 1, PSA 72.86, QED 0.75
Compound (SMILES): CC(=O)NC[C@@]1(c2ccccn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: GRJYWHVHJJCBMS-XKSFVOKXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 494.47, ALogP 6.18, HBA 3, HBD 1, PSA 45.23, QED 0.45
Compound (SMILES): CCNC[C@@]1(c2ccccn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: MMQKLOZOSNBOMG-XKSFVOKXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 743 nM (pChEMBL 6.130000114440918)
Descriptors: MW 480.48, ALogP 6.65, HBA 3, HBD 1, PSA 28.16, QED 0.41
Compound (SMILES): CN(C)C[C@@]1(c2ccccn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: ZGCZAGXQEGDZNM-XKSFVOKXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 480.48, ALogP 6.6, HBA 3, HBD 0, PSA 19.37, QED 0.4
Compound (SMILES): CC(=O)NC[C@@]1(c2cccc(F)n2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: ZERPWCGFRBPSIK-JXHXNGGNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 1284 nM (pChEMBL 5.889999866485596)
Descriptors: MW 512.46, ALogP 6.32, HBA 3, HBD 1, PSA 45.23, QED 0.39
Compound (SMILES): CN(C)C[C@@]1(c2cccc(F)n2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: DCKZVPWLIXBUCF-JXHXNGGNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 3976 nM (pChEMBL 5.400000095367432)
Descriptors: MW 498.47, ALogP 6.74, HBA 3, HBD 0, PSA 19.37, QED 0.35
Compound (SMILES): COc1cccc([C@]2(CNC(C)=O)C[C@H]3CC[C@@H](C2)N3C(c2ccccc2Cl)c2ccccc2Cl)n1
InChIKey: AOXJOMIDFAZSDN-VPIZKCOQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 524.49, ALogP 6.19, HBA 4, HBD 1, PSA 54.46, QED 0.4
Compound (SMILES): NC[C@@]1(Cc2ccc(F)cc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: BJUFPJMTZSDVBA-BWSICMMHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 1414 nM (pChEMBL 5.849999904632568)
Descriptors: MW 483.46, ALogP 7.04, HBA 2, HBD 1, PSA 29.26, QED 0.41
Compound (SMILES): CC(=O)NC[C@@]1(Cc2ccc(F)cc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: LWHFPHWJGYILQD-OLFAKPFBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 525.5, ALogP 7.21, HBA 2, HBD 1, PSA 32.34, QED 0.35
Compound (SMILES): NC[C@@]1(c2ccccn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: UFRQYIYMPKDNCE-XTIHSXFESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 452.43, ALogP 6, HBA 3, HBD 1, PSA 42.15, QED 0.52
Compound (SMILES): CCNC[C@@]1(c2cccc(OC)n2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: IZDFSCOBLVTAHA-VPIZKCOQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 510.51, ALogP 6.66, HBA 4, HBD 1, PSA 37.39, QED 0.37
Compound (SMILES): CC(=O)NC[C@@]1(c2ncccc2CN2CCCCC2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: IMIDFPPKYSNUMD-RCWXYCAMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 758 nM (pChEMBL 6.119999885559082)
Descriptors: MW 591.63, ALogP 7.16, HBA 4, HBD 1, PSA 48.47, QED 0.3
Compound (SMILES): COc1ccc([C@]2(CNC(C)=O)C[C@H]3CC[C@@H](C2)N3C(c2ccccc2Cl)c2ccccc2Cl)nc1
InChIKey: KIOAVAPANAYKHZ-VPIZKCOQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 3447 nM (pChEMBL 5.460000038146973)
Descriptors: MW 524.49, ALogP 6.19, HBA 4, HBD 1, PSA 54.46, QED 0.4
Compound (SMILES): CC(=O)NC[C@@]1(c2ccc(Br)cn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: YKJDDXCOBJZEKH-XKSFVOKXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 752 nM (pChEMBL 6.119999885559082)
Descriptors: MW 573.36, ALogP 6.94, HBA 3, HBD 1, PSA 45.23, QED 0.35
Compound (SMILES): COc1cccc([C@]2(CN)C[C@H]3CC[C@@H](C2)N3C(c2ccccc2Cl)c2ccccc2Cl)n1
InChIKey: GFGAMAZMDQDNCJ-MZNYFNKISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 482.46, ALogP 6.01, HBA 4, HBD 1, PSA 51.38, QED 0.47
Compound (SMILES): NC[C@@]1(c2ccccc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: GQTHKBHBHWXVHR-AGPMEKIXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 451.44, ALogP 6.61, HBA 2, HBD 1, PSA 29.26, QED 0.47
Compound (SMILES): CNC[C@@]1(c2ccccc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: HMRUOZJONLJVAQ-PFLFQYNRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 566 nM (pChEMBL 6.25)
Descriptors: MW 465.47, ALogP 6.87, HBA 2, HBD 1, PSA 15.27, QED 0.43
Compound (SMILES): CN(C)C[C@@]1(c2ccccc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: LQONTWOLVITUJY-CYEXQSGMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 1486 nM (pChEMBL 5.829999923706055)
Descriptors: MW 479.5, ALogP 7.21, HBA 2, HBD 0, PSA 6.48, QED 0.37
Compound (SMILES): CC(=O)NC[C@@]1(c2ccccc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: XCYVMPGKVNMSEA-CYEXQSGMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 777 nM (pChEMBL 6.110000133514404)
Descriptors: MW 493.48, ALogP 6.78, HBA 2, HBD 1, PSA 32.34, QED 0.41
Compound (SMILES): COC(=O)NC[C@@]1(c2ccccc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: MZKLGGMSURIMAQ-ISRMLTCMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 905 nM (pChEMBL 6.039999961853027)
Descriptors: MW 509.48, ALogP 7, HBA 3, HBD 1, PSA 41.57, QED 0.39
Compound (SMILES): CC(=O)N(C)C[C@@]1(c2ccccc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: LSYABWXWGWNAGZ-PYHIPCLTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 507.51, ALogP 7.13, HBA 2, HBD 0, PSA 23.55, QED 0.35
Compound (SMILES): Clc1ccccc1C(c1ccccc1Cl)N1[C@@H]2CC[C@H]1C[C@](CN1CCCC1)(c1ccccc1)C2
InChIKey: FUUUXOAXWYRZII-GFZZCLOPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 4169 nM (pChEMBL 5.380000114440918)
Descriptors: MW 505.53, ALogP 7.74, HBA 2, HBD 0, PSA 6.48, QED 0.34
Compound (SMILES): CC(=O)NC[C@@]1(c2ccc(F)cc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: GGKUPGQDZLSEPC-CYEXQSGMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 2106 nM (pChEMBL 5.679999828338623)
Descriptors: MW 511.47, ALogP 6.92, HBA 2, HBD 1, PSA 32.34, QED 0.39
Compound (SMILES): COc1ccc([C@]2(CNC(C)=O)C[C@H]3CC[C@@H](C2)N3C(c2ccccc2Cl)c2ccccc2Cl)cc1
InChIKey: WDMPXDREEFNEFP-SZUMIOBZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 2407 nM (pChEMBL 5.619999885559082)
Descriptors: MW 523.5, ALogP 6.79, HBA 3, HBD 1, PSA 41.57, QED 0.37
Compound (SMILES): Clc1ccccc1C(c1ccccc1Cl)N1[C@@H]2CC[C@H]1C[C@@]1(CNc3ccccc31)C2
InChIKey: YERPMCNHCLFPQB-MZNYFNKISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 1204 nM (pChEMBL 5.920000076293945)
Descriptors: MW 449.43, ALogP 7.07, HBA 2, HBD 1, PSA 15.27, QED 0.46
Compound (SMILES): Fc1ccc2c(c1)[C@]1(CN2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: UJWRBOKPPNAWPV-MZNYFNKISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 1706 nM (pChEMBL 5.769999980926514)
Descriptors: MW 467.42, ALogP 7.21, HBA 2, HBD 1, PSA 15.27, QED 0.44
Compound (SMILES): Cc1ccc2c(c1)[C@]1(CN2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: SKNMRDLSLFEXCX-JXHXNGGNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 998 nM (pChEMBL 6)
Descriptors: MW 463.45, ALogP 7.38, HBA 2, HBD 1, PSA 15.27, QED 0.44
Compound (SMILES): NC[C@@]1(Cc2ccccc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: QRAJWIFPCXGNCX-BWSICMMHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 1336 nM (pChEMBL 5.869999885559082)
Descriptors: MW 465.47, ALogP 6.9, HBA 2, HBD 1, PSA 29.26, QED 0.43
Compound (SMILES): CC(=O)NC[C@@]1(Cc2ccccc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: HCIJXCOGCVILIU-OLFAKPFBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 507.51, ALogP 7.07, HBA 2, HBD 1, PSA 32.34, QED 0.37
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CC[C@H]2O
InChIKey: QZIGLSSUDXBTLJ-SFFUCWETSA-N
Target: ATP-binding cassette sub-family C member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15439
Assay: TP_TRANSPORTER: inhibition of DHEAS in membrane vesicles from MRP4-expressing Sf9 cells
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 352.45, ALogP 3.09, HBA 4, HBD 2, PSA 83.83, QED 0.8
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: URPYMXQQVHTUDU-CXVKLQMGSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Affinity against Neuropeptide Y2 receptor on SK-N-BE2 human neuroblastoma cells
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 4253.71
Compound (SMILES): CCOC(=O)C1=C(C)[N+](C)(C)c2ccc3c(c21)CN1CCc2cc(OC)ccc2C1O3.[I-]
InChIKey: KEULHYWQKUQHOL-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for its binding affinity at human muscarinic receptor m1 by displacement of [3H]NMS radioligand using membranes from transfected chinese hamster ovarian cell at 1000 nM concentration
Measurement: IC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 421.52, ALogP 4.02, HBA 5, HBD 0, PSA 48, QED 0.55
Compound (SMILES): N[C@H]1CC[C@H]([C@H](NC(=O)[C@@H]2CC[C@H]3CN(C(=O)CCc4ccccc4)CC(=O)N32)C(=O)c2nccs2)CC1
InChIKey: FJLQUAUIJFZSGX-XHVFSLISSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against trypsin
Measurement: IC50 = 8990 nM (pChEMBL 5.050000190734863)
Descriptors: MW 537.69, ALogP 2.16, HBA 7, HBD 2, PSA 125.7, QED 0.5
Compound (SMILES): COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(OC)c3)cc2)cc(OC)c1
InChIKey: HJSSPYJVWLTYHG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of p110 delta (unknown origin)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 599.67, ALogP 5.76, HBA 9, HBD 3, PSA 140.77, QED 0.18
Compound (SMILES): COC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: GDWNAJGFHLZQOE-CAYFOIAYSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibition of porcine pepsin at pH 2.0
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 812.02, ALogP 3.09, HBA 10, HBD 7, PSA 221.49, QED 0.09
Compound (SMILES): COC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIKey: QWBOCOHZLMYOIA-ZCSJZHTNSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibition of porcine pepsin at pH 2.0
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 841.02, ALogP 2.3, HBA 11, HBD 9, PSA 265.96, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RGRJAYIFMWMDJD-IMISAUSMSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibition of porcine pepsin at pH 4.0
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1023.25
Compound (SMILES): CC(C)C[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: AXPZKKXXAVKYMP-BMALBKBCSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibition of porcine pepsin at pH 4.0
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 957.19, ALogP 1.34, HBA 10, HBD 9, PSA 286.91, QED 0.06
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)CCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CCCN
InChIKey: MIDSCNPYWQVXPP-XMZLAPHDSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibition of porcine pepsin at pH 4.0
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 864.1, ALogP 2.05, HBA 10, HBD 7, PSA 238.36, QED 0.05
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COC(=O)C(C)(C)C
InChIKey: AIVLRUHSRSDVJP-NWCBYQDHSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibition of porcine pepsin at pH 4.0
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 728.89, ALogP 1.74, HBA 10, HBD 6, PSA 217.91, QED 0.11
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)COC(=O)C(C)(C)C
InChIKey: LKKZJXADTMQDID-NWCBYQDHSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibition of porcine pepsin at pH 4.0
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 704.91, ALogP 2.82, HBA 9, HBD 5, PSA 189.23, QED 0.13
Compound (SMILES): CC(C)C[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ODUCLFWAICXWKU-CGPBGQDFSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibition of porcine pepsin at pH 4.0
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 953.16, ALogP 0.47, HBA 11, HBD 10, PSA 312.51, QED 0.04
Compound (SMILES): OCN(CO)[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: FVQHFBXRTUONCK-PQFOHKHZSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P14410
Assay: Alpha-D-glucosidase inhibitory activity and enzyme inhibition in vitro against porcine sucrase
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 253.25, ALogP -4.23, HBA 8, HBD 7, PSA 144.85, QED 0.25
Compound (SMILES): OC[C@@]1(O)C[C@H](N[C@@H]2CCCC[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: STUARDXZEPMAOG-QLHLUDRRSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P14410
Assay: Alpha-D-glucosidase inhibitory activity and enzyme inhibition in vitro against porcine sucrase
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 291.34, ALogP -2.54, HBA 7, HBD 7, PSA 133.41, QED 0.3
Compound (SMILES): OC[C@@]1(O)C[C@H](NCC2CCCCC2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: DOBDJEXJWANLPV-HPCHECBXSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P14410
Assay: Alpha-D-glucosidase inhibitory activity and enzyme inhibition in vitro against porcine sucrase
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 289.37, ALogP -1.27, HBA 6, HBD 6, PSA 113.18, QED 0.38
Compound (SMILES): OC[C@@]1(O)C[C@H](NC2CCCCC2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: XJQJIDGNJCASBE-WJTVCTBASA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P14410
Assay: Alpha-D-glucosidase inhibitory activity and enzyme inhibition in vitro against porcine sucrase
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 275.35, ALogP -1.51, HBA 6, HBD 6, PSA 113.18, QED 0.37
Compound (SMILES): OC[C@@]1(O)C[C@H](NCc2ccc(Br)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: PFWHDZLKURSKGO-HPCHECBXSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P14410
Assay: Alpha-D-glucosidase inhibitory activity and enzyme inhibition in vitro against porcine sucrase
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 362.22, ALogP -0.88, HBA 6, HBD 6, PSA 113.18, QED 0.41
Compound (SMILES): OCC1=C[C@H](NC(CO)CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: IPQJPZKISYBTAQ-JXUBOQSCSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P14410
Assay: Alpha-D-glucosidase inhibitory activity and enzyme inhibition in vitro against porcine sucrase
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 249.26, ALogP -3.69, HBA 7, HBD 7, PSA 133.41, QED 0.25
Compound (SMILES): OC[C@@]1(O)C[C@H](NCCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: OWHANSQDQANFQZ-RMEBNNNOSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P14410
Assay: Alpha-D-glucosidase inhibitory activity and enzyme inhibition in vitro against porcine sucrase
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 297.35, ALogP -1.6, HBA 6, HBD 6, PSA 113.18, QED 0.39
Compound (SMILES): CC(C)=CCC/C(C)=C/CN[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: GJCPDBXQCCIZHF-QNPCYZPRSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P14410
Assay: Alpha-D-glucosidase inhibitory activity and enzyme inhibition in vitro against porcine sucrase
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 329.44, ALogP -0.15, HBA 6, HBD 6, PSA 113.18, QED 0.36
Compound (SMILES): OC[C@@]1(O)C[C@H](N[C@H]2CCCC[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: STUARDXZEPMAOG-UFDUNBMBSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P14410
Assay: Alpha-D-glucosidase inhibitory activity and enzyme inhibition in vitro against porcine sucrase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 291.34, ALogP -2.54, HBA 7, HBD 7, PSA 133.41, QED 0.3
Compound (SMILES): OCC(CO)N[C@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: LWJUMCBIHCZWBT-JTBFQXKRSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P14410
Assay: Alpha-D-glucosidase inhibitory activity and enzyme inhibition in vitro against porcine sucrase
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 251.28, ALogP -3.61, HBA 7, HBD 7, PSA 133.41, QED 0.27
Compound (SMILES): OC[C@@]1(O)C[C@H](NCc2cccs2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: KLNDXAVLMZTDIY-SVNGYHJRSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P14410
Assay: Alpha-D-glucosidase inhibitory activity and enzyme inhibition in vitro against porcine sucrase
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 289.35, ALogP -1.58, HBA 7, HBD 6, PSA 113.18, QED 0.4
Compound (SMILES): CC(C)(C)c1cc(CN[C@H]2C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]2O)cc(C(C)(C)C)c1O
InChIKey: BBRZVSLCNOFDAH-WTLZFGJLSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P14410
Assay: Alpha-D-glucosidase inhibitory activity and enzyme inhibition in vitro against porcine sucrase
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 411.54, ALogP 0.66, HBA 7, HBD 7, PSA 133.41, QED 0.39
Compound (SMILES): OC[C@@]1(O)C[C@H](NC/C=C/c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: ONPHRCLQNNGLIT-TZQHNGSUSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P14410
Assay: Alpha-D-glucosidase inhibitory activity and enzyme inhibition in vitro against porcine sucrase
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 309.36, ALogP -1.13, HBA 6, HBD 6, PSA 113.18, QED 0.41
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)/C=C(\C)C(F)(F)F)cc1
InChIKey: YRHITVXBVIHFSC-TVKFJPDASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.389 nM (pChEMBL 9.40999984741211)
Descriptors: MW 542.62, ALogP 3.94, HBA 5, HBD 2, PSA 95.94, QED 0.4
Compound (SMILES): C/C(=C\C(=O)N(C)[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1cccs1)S(=O)(=O)c1cc(F)c(F)cc1F)C(F)(F)F
InChIKey: JWCCNKRACRPOPV-JHYFLRLNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 52.6 nM (pChEMBL 7.28000020980835)
Descriptors: MW 620.64, ALogP 5.3, HBA 5, HBD 1, PSA 77.92, QED 0.18
Compound (SMILES): OC[C@@]1(O)C[C@H](NCc2cccnc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: MFCHTDLTWBIGGR-WJTVCTBASA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P14410
Assay: Alpha-D-glucosidase inhibitory activity and enzyme inhibition in vitro against porcine sucrase
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 284.31, ALogP -2.25, HBA 7, HBD 6, PSA 126.07, QED 0.37
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: VKWWONDOCUPZRG-RESQWGQQSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding activity against Endothelin B receptor 0f Porcine cerebellum membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 598.7, ALogP 0.73, HBA 6, HBD 7, PSA 198.59, QED 0.23
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2cc3ccccc3[nH]2)NC(=O)CC2(CCCCC2)SSC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: DWTAMXHTYCZNJY-CKNRHVEPSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: In vitro anti-oxytocic activity with 0.5 mM Mg2+.
Measurement: Kd = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 1001.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CC2(CCCCC2)SSC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: MWODLZMVDVZXMT-LFTZUNENSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: In vitro anti-oxytocic activity with 0.5 mM Mg2+.
Measurement: Kd = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 1154.42
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2cc3ccccc3[nH]2)NC(=O)CC2(CCCCC2)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: DWTAMXHTYCZNJY-OJYNAKEJSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: In vitro anti-oxytocic activity with 0.5 mM Mg2+.
Measurement: Kd = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1001.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CC2(CCCCC2)SSC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: XYAQUABLEDHOGT-SBVBAWPFSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: In vitro anti-oxytocic activity with 0.5 mM Mg2+.
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 992.23, ALogP -0.21, HBA 14, HBD 10, PSA 332.99, QED 0.11
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CC2(CCCCC2)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: HAEPTDJWQAMIKL-COYKKQFMSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: In vitro anti-oxytocic activity with 0.5 mM Mg2+.
Measurement: Kd = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 992.23, ALogP -0.25, HBA 14, HBD 10, PSA 330.78, QED 0.1
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CC2(CCCCC2)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: XNFZULVFMCTJAC-YKVWRKJBSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: In vitro anti-oxytocic activity with 0.5 mM Mg2+.
Measurement: Kd = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 1154.42
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
InChIKey: QDSIURMOHBBWLV-BBBVZJOMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV protease
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 800.95, ALogP 2.14, HBA 10, HBD 6, PSA 218.49, QED 0.09