lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@]1(Cc2c[nH]c3ccccc23)NC(=O)CC(=O)NCCCC[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC1=O
InChIKey: MJIIJPLWPTZNRP-MJQNYGCISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of [3H]pCCK-8 binding to Cholecystokinin type A receptor of Guinea pig pancreatic membranes
Measurement: Ki = 2293 nM (pChEMBL 5.639999866485596)
Descriptors: MW 675.74, ALogP -0.07, HBA 7, HBD 8, PSA 241.68, QED 0.13
Compound (SMILES): C[C@]1(Cc2c[nH]c3ccccc23)NC(=O)CCCCCC[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC1=O
InChIKey: IGRWACKWFPEOGV-ZIZQKJAQSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of [3H]pCCK-8 binding to Cholecystokinin type A receptor of Guinea pig pancreatic membranes
Measurement: Ki = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 646.75, ALogP 1.6, HBA 6, HBD 7, PSA 212.58, QED 0.16
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCSSC[C@H](C(=O)N(C)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: AHYVYZHXKWRAHL-MIIQGXDZSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Compound was evaluated for its dissociation constant (Kd) to rat kidney Vasopressin V2 receptor
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 1044.23
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)CCNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: WTKDWDKXOKQFSN-VABKMULXSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Inhibition of the motilin receptor (MTL-R)
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 509.61, ALogP 0.28, HBA 6, HBD 6, PSA 162.65, QED 0.33
Compound (SMILES): CC(C)(C)c1cc(C[C@@H]2NC(=O)[C@@H](NC(=O)[C@@H](N)Cc3ccccc3)CCCCNC(=O)CNC2=O)ccc1O
InChIKey: WQCVKFYFRFRIGI-HJOGWXRNSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Inhibition of the motilin receptor (MTL-R)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 551.69, ALogP 1.19, HBA 6, HBD 6, PSA 162.65, QED 0.32
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(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: GNRLEDINEIQMDF-UCBAHZDZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 by displacement of radioligand [3H]DSLET in rat brain membrane
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 858.02, ALogP -2.22, HBA 10, HBD 12, PSA 363.64, QED 0.02
Compound (SMILES): NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: LCKZFWNZLABYEW-XQUALCHDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against opioid receptor delta by displacement of radioligand [3H]DSLET in rat brain membrane
Measurement: Ki = 9290 nM (pChEMBL 5.03000020980835)
Descriptors: MW 597.72, ALogP -1.76, HBA 8, HBD 9, PSA 267.06, QED 0.05
Compound (SMILES): NC(=O)[C@H]1CC(=O)NCCC[C@H](NC(=O)[C@@H](N)c2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: LEEMUMQDRWFZOG-IIZPIQPGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against opioid receptor delta by displacement of radioligand [3H]DSLET in rat brain membrane
Measurement: Ki = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 524.58, ALogP -1.13, HBA 7, HBD 7, PSA 205.74, QED 0.25
Compound (SMILES): NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CC(=O)NCCC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: UFLXRFZGSMQQIS-NXUCNJKMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against delta opioid receptor by displacement of radioligand [3H]DSLET in rat brain membrane
Measurement: Ki = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 850.98, ALogP -4.18, HBA 11, HBD 13, PSA 392.74, QED 0.04
Compound (SMILES): CCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN)C(N)=O
InChIKey: OHPJVXXNIJIHQV-XQUALCHDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against delta opioid receptor by displacement of radioligand [3H]DSLET in rat brain membrane
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 540.67, ALogP -0.02, HBA 7, HBD 7, PSA 202.66, QED 0.15
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: VFMSUIZSWIDWPC-JBXUNAHCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 by displacement of radioligand [3H]DSLET in rat brain membrane
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 539.68, ALogP 1.43, HBA 6, HBD 6, PSA 176.64, QED 0.19
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN)C(N)=O
InChIKey: VUGFHGFLJQSXEX-JBXUNAHCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against delta opioid receptor by displacement of radioligand [3H]DSLET in rat brain membrane
Measurement: Ki = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 554.69, ALogP 0.37, HBA 7, HBD 7, PSA 202.66, QED 0.15
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O
InChIKey: JOMMVUMCDVMUOS-YXWQFLTLSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against hepatitis C virus NS3 protease
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 493.55, ALogP 2.25, HBA 6, HBD 4, PSA 150.9, QED 0.29
Compound (SMILES): CN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: JAKBYSTWCHUQOK-QORCZRPOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: In vitro inhibitory activity against delta opioid receptor using mouse vas deferens (MVD) assay
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 535.65, ALogP 0.8, HBA 6, HBD 3, PSA 150.27, QED 0.43
Compound (SMILES): NC(=O)[C@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: LSQXZIUREIDSHZ-KEZOAJOQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: In vitro inhibitory activity against delta opioid receptor using mouse vas deferens (MVD) assay
Measurement: IC50 = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 521.62, ALogP 0.46, HBA 6, HBD 4, PSA 159.06, QED 0.38
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: LSQXZIUREIDSHZ-KIHHCIJBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: In vitro inhibitory activity against delta opioid receptor using mouse vas deferens (MVD) assay
Measurement: IC50 = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 521.62, ALogP 0.46, HBA 6, HBD 4, PSA 159.06, QED 0.38
Compound (SMILES): C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(N)=O)N(C)C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: PAVMQNDNZSJTHU-KEIZBESESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: In vitro inhibitory activity against delta opioid receptor using mouse vas deferens (MVD) assay
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 509.61, ALogP 0.31, HBA 6, HBD 4, PSA 159.06, QED 0.36
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(N)=O
InChIKey: FXLMJAFFLZEZHN-IRNNPGBSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: In vitro inhibitory activity against delta opioid receptor using mouse vas deferens (MVD) assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 495.58, ALogP -0.03, HBA 6, HBD 5, PSA 167.85, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(C)C)C(C)C)C(=O)O
InChIKey: PMHGBRYDTGYHOB-PXLRZUOLSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P08543
Assay: Inhibitory activity against HSV-1 Ribonucleoside diphosphate reductase was determined
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 951.04, ALogP -4.03, HBA 14, HBD 14, PSA 416.97, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: INKRBUYJSMEETR-AEJPYOHVSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P08543
Assay: Inhibitory activity against HSV-1 Ribonucleoside diphosphate reductase was determined
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 935.05, ALogP -3.01, HBA 13, HBD 13, PSA 396.74, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)NC(=O)CCc1ccc(O)cc1)C(C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: PVTAVSXXVGOPNP-TZUSREFSSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P08543
Assay: Inhibitory activity against HSV-1 Ribonucleoside diphosphate reductase was determined
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 850.92, ALogP -2.72, HBA 12, HBD 12, PSA 361.85, QED 0.05
Compound (SMILES): CC(C)CC(NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)C(C)O)[C@@H](C)O)C(C)C)C(C)C)C(=O)O
InChIKey: AJYMWFZQCJPZAU-GQUCZUMJSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P08543
Assay: Inhibitory activity against HSV-1 Ribonucleoside diphosphate reductase was determined
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 2095.28
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(C)C)C(C)C)C(=O)O
InChIKey: HPKYGVPBDLOIBT-FLONGNAISA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P08543
Assay: Inhibitory activity against HSV-1 Ribonucleoside diphosphate reductase was determined
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 1584.73
Compound (SMILES): CN[C@@H](CC(C)C)C(=O)N1CC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)C1.Cl
InChIKey: PXTLNZNWIPLTLE-OCIDDWSYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity tested against human Cathepsin B
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 474.6, ALogP 1.86, HBA 6, HBD 3, PSA 116.84, QED 0.45
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@H](C(=O)O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: HEEVAXACNMUXSY-OUUFHOCZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibition of delta-selective antagonist binding to opioid receptor of mouse vas dferens
Measurement: IC50 = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 1337.6
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1CCC(=O)C(C)(C)OC(C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCN=C(N)N)NC1=O
InChIKey: FRFRPAHCGMHULQ-PMCDCUDUSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Competitive radioligand binding assay, in human HEK293 cells stably transfected with the rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1387.99
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CO)CSSC[C@@H](C(=O)N2C[C@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)O)Cc3ccccc32)NC1=O
InChIKey: XHABYRQAORONSG-APERMTBBSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro 100 nM cortex affinity to displace [3H]- -pirenzepine providing a measure of muscarinic m1 receptor antagonist affinity
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1697.97
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C=O)CCCCN)C(C)C
InChIKey: YFFIKGWBJWHXNP-FKBYEOEOSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of Kallikrein proteolytic enzyme
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 476.62, ALogP 2.28, HBA 6, HBD 4, PSA 139.62, QED 0.23
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCNC(N)=O
InChIKey: SLXZORFWQCQUER-ULQDDVLXSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Inhibition of plasmin
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 427.55, ALogP 0.2, HBA 5, HBD 5, PSA 159.49, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C=O)CCCN=C(N)N)C(C)C
InChIKey: PXSWHKUWTQYRPP-ACRUOGEOSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Inhibition of plasmin
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 504.63, ALogP 1.21, HBA 6, HBD 5, PSA 178, QED 0.1
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NN[C@H]2Cc3ccc(O)cc3NC2=O)CC(=O)N[C@H](C(=O)NN[C@@H](Cc2ccc(O)cc2)C(=O)C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: BXRPCYASTSTGKR-LVJKDFONSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Effective concentration against mouse melanocortin MC4 receptor
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1489.58
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc2ccccc2c1)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)ON
InChIKey: UKMQKNTZNHDSPD-BJHTYDBZSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition of [125I]NDP-MSH binding to Melanocortin 5 receptor expressed in HEK293 cells; N = 4
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1588.84
Compound (SMILES): Cc1cc(O)ccc1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZPYMRXNXCMOBIW-DZUOILHNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE binding to delta-Opioid receptor 
Measurement: Ki = 528.6 nM (pChEMBL 6.28000020980835)
Descriptors: MW 585.71, ALogP 1.5, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): CCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: BZLYBGIVFPHHKD-ORYMTKCHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE binding to delta-Opioid receptor 
Measurement: Ki = 55.7 nM (pChEMBL 7.25)
Descriptors: MW 613.76, ALogP 2.06, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): Cc1cc(O)cc(C(C)C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CLVKKUURJFCWPP-YDPTYEFTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE binding to delta-Opioid receptor 
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 627.79, ALogP 2.63, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): CCc1cc(O)cc(CC)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GRIMHILSJHZLCF-YDPTYEFTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE binding to delta-Opioid receptor 
Measurement: Ki = 69.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 627.79, ALogP 2.32, HBA 6, HBD 5, PSA 167.85, QED 0.18
Compound (SMILES): CC(C)c1cc(O)cc(C(C)C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HYGLBIKRQLUOBU-CUPIEXAXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE binding to delta-Opioid receptor 
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 655.84, ALogP 3.44, HBA 6, HBD 5, PSA 167.85, QED 0.18
Compound (SMILES): Cc1cc(O)c(C)c(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: BDMYIPNSEIOOMG-KRCBVYEFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE binding to delta-Opioid receptor 
Measurement: Ki = 593.5 nM (pChEMBL 6.230000019073486)
Descriptors: MW 613.76, ALogP 2.12, HBA 6, HBD 5, PSA 167.85, QED 0.21
Compound (SMILES): Cc1cc(C[C@H](N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c(C)cc1O
InChIKey: JKBSAZRICCYEQM-DZUOILHNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE binding to delta-Opioid receptor 
Measurement: Ki = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 599.73, ALogP 1.81, HBA 6, HBD 5, PSA 167.85, QED 0.21
Compound (SMILES): CCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C(CNCCN)CNCCN)C(C)C)C(N)=O
InChIKey: KQHZZRQJOXXKSD-ASECSDFGSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Inhibition of tachykinin receptor 3 expressed in human ileal carcinoid cells
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 1838.16
Compound (SMILES): CSCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C(CNCCN)CNCCN)C(C)C)C(N)=O
InChIKey: WPAOEAXJLCSDBY-LVMHIBDPSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Inhibition of tachykinin receptor 3 expressed in human ileal carcinoid cells
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1856.2
Compound (SMILES): CCCCC(C)C1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O1
InChIKey: ZKSLFHXTWGEITF-IXWQIEAGSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was evaluated for inhibitory activity against cholesteryl ester transfer protein, reported from fungus
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 487.64, ALogP 2.89, HBA 5, HBD 3, PSA 113.6, QED 0.49
Compound (SMILES): CC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@@H](C)O)CSC(=O)[C@@H](CCSC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: BOWAMPLNHPWOMR-MSSMKGAQSA-N
Target: Receptor-histidine kinase AgrC (SINGLE PROTEIN), Staphylococcus aureus
UniProt: O07911
Assay: Concentration required to inhibit quorum sensor of Staphylococcus aureus
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 931.15, ALogP -1.25, HBA 14, HBD 11, PSA 307.48, QED 0.08
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: BGQXPCOJBYLICJ-HJOGWXRNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of Opioid receptor mu 1 in guinea pig ileum assay
Measurement: IC50 = 7870 nM (pChEMBL 5.099999904632568)
Descriptors: MW 495.62, ALogP 0.93, HBA 6, HBD 5, PSA 164.77, QED 0.31
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(N)=O
InChIKey: BNLSEGXVNPKOOA-PMACEKPBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of Opioid receptor mu 1 in guinea pig ileum assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.5, ALogP 0.43, HBA 5, HBD 4, PSA 138.75, QED 0.53
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
InChIKey: TYUGMMOCSRYPGE-HJOGWXRNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of Opioid receptor mu 1 in guinea pig ileum assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.58, ALogP 1.37, HBA 6, HBD 5, PSA 161.64, QED 0.31
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CO)C(=O)O
InChIKey: OALILIXRUGWOJN-ACRUOGEOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of Opioid receptor mu 1 in guinea pig ileum assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.51, ALogP 0.39, HBA 6, HBD 5, PSA 153.19, QED 0.4
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: AFNRQBXHTFGQNH-ACRUOGEOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of Opioid receptor mu 1 in guinea pig ileum assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.53, ALogP -0.21, HBA 6, HBD 5, PSA 158.98, QED 0.39
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(N)=O)C(C)C
InChIKey: AIWAEWBZDJARBJ-FTBYYYLHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Effective concentration against human GLP1 receptor expressed in CHO cells
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 3722.14
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(N)=O)C(C)C
InChIKey: AIWAEWBZDJARBJ-PXUUZXDZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Effective concentration against human GLP1 receptor expressed in CHO cells
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 3722.14
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)[C@@H](C)CC)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: RVJBUCMHUAHGDW-GOWSVVPHSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity towards human plasmin
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 653.83, ALogP 1.91, HBA 8, HBD 4, PSA 179.56, QED 0.22
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)[C@@H](C)OC)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: GTBJOPZBMTXXNS-TVXYOILYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity towards human plasmin
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 655.8, ALogP 0.9, HBA 9, HBD 4, PSA 188.79, QED 0.21
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: JNDNFSGZRXGNJK-DWCTXBLLSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity towards human plasmin
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 653.83, ALogP 1.91, HBA 8, HBD 4, PSA 179.56, QED 0.25
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCC(=O)O)C(N)=O
InChIKey: WGJXGVYVKODORR-JNRWAQIZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Compound was evaluated for effective dose against neuronal receptor in guinea pig ileum
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 781.98, ALogP 0.88, HBA 9, HBD 7, PSA 243.12, QED 0.09
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCC(=O)C(F)(F)F)NC(=O)[C@H]2CCCN2C1=O
InChIKey: JWEUAXYYHBPUQY-GXCCDKSUSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human histone deacetylase 4 prepared from 293T cells
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 610.67, ALogP 2.82, HBA 6, HBD 3, PSA 133.91, QED 0.33
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCC(=O)C(F)(F)C(F)(F)F)NC(=O)[C@H]2CCCN2C1=O
InChIKey: IUIMYSRITOISQV-GXCCDKSUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human histone deacetylase 6 prepared from 293T cells
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 660.68, ALogP 3.46, HBA 6, HBD 3, PSA 133.91, QED 0.23
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCSCC(=O)C(F)(F)F)NC(=O)[C@H]2CCCN2C1=O
InChIKey: ZCQUKODSCJWNBV-GXCCDKSUSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human histone deacetylase 4 prepared from 293T cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 642.74, ALogP 2.78, HBA 7, HBD 3, PSA 133.91, QED 0.3
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](C)C(=O)O
InChIKey: TUXLEAJGNKFQRS-NQERJWCQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of Opioid receptor mu 1 in guinea pig ileum assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.51, ALogP 1.42, HBA 5, HBD 4, PSA 132.96, QED 0.54
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1
InChIKey: NJUHOYLCAHNNLJ-QODFHFCMSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Relief of caspase inhibition in reconstituted assay (APAF-1, caspase-9, procaspase-3) with BIR3 domain of XIAP
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 468.64, ALogP 2.84, HBA 4, HBD 3, PSA 90.54, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: RONKRRXMFUNAJI-CCIJQOLZSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human full length GST-tagged MDM2 expressed in Escherichia coli TG1 after 15 mins by ELISA
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 1476.69
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)N[C@@H](CS)C(N)=O)C(C)C)C(C)C
InChIKey: MOMRLMDRIJFWPM-QWZZPYHMSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha-7 Range is 3-5 nM
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 2145.47
Compound (SMILES): CCCCN(CC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O)Cc1ccccc1)C(C)=O
InChIKey: XHXXRGNDLSBLRA-KVBYWJEESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human melanocortin receptor-4 expressed in 293 HEK cells
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 904.09, ALogP -1.26, HBA 10, HBD 10, PSA 335.42, QED 0.02
Compound (SMILES): CCCCN(CC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCN=C(N)N)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O)C(C)=O
InChIKey: GXNHRQFWJSPUDE-QGBCWPEESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against human melanocortin receptor-4 expressed in 293 HEK cells
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 904.09, ALogP -1.61, HBA 10, HBD 10, PSA 335.42, QED 0.02
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)NCC(=O)N(CCCCN)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N(CCCN=C(N)N)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: NDPDYBVCEPLLQM-KVBYWJEESA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Effective concentration against mouse melanocortin receptor-5 expressed in 293 HEK cells
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 904.09, ALogP -1.61, HBA 10, HBD 10, PSA 335.42, QED 0.02
Compound (SMILES): CCCCN(CC(=O)NCC(=O)N(CCCCN)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N(CCCN=C(N)N)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O)C(C)=O
InChIKey: BKCCPXJADVBUPG-ZPGRZCPFSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Effective concentration against mouse melanocortin receptor-5 expressed in 293 HEK cells
Measurement: EC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 904.09, ALogP -1.65, HBA 10, HBD 9, PSA 326.63, QED 0.02
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCCN=C(N)N)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: PZILMBPLSJGOIU-MYOMABOUSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Effective concentration against mouse melanocortin receptor-5 expressed in 293 HEK cells
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 918.11, ALogP -1.17, HBA 10, HBD 11, PSA 344.21, QED 0.02
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](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@@H]1CCCN1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: XTEXKANGLALXRB-UAUAYLGKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory potency on plasma renin obtained from hypertensive humans
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1169.4
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N1C(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@@H]1CC(=O)O
InChIKey: ULUABNVCTYCFOE-XMFIOMENSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: In vitro agonist potency for Mouse Melanocortin 3 receptor
Measurement: EC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 1025.18
Compound (SMILES): CC(C)C[C@H](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@@H]1CCCN1)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C
InChIKey: AACGSANRMWSOFJ-VOSVLFMFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1181.41
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: ZVJIFHFNYXMXBP-GJWSKJNDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Dissociation constant for the interaction with the GST-N-SH2 domain of SHP-1
Measurement: Kd = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 1034.07
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCc1ccccc1)C(C)C)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: BJNZTWZBNUGHPQ-GJWSKJNDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Dissociation constant for the interaction with the GST-N-SH2 domain of SHP-1
Measurement: Kd = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1066.14
Compound (SMILES): C[C@@H](NC(=O)[C@@H]1Cc2ccc(O)cc2CN1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: JNWXJDSOAXFCPS-RILLOWKESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]naloxone binding to rat brain homogenate Opioid receptor delta
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 814.9, ALogP -1.86, HBA 11, HBD 10, PSA 281.62, QED 0.07
Compound (SMILES): C[C@@H](NC(=O)[C@@H]1Cc2cc(O)ccc2CN1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: GURQUERRGAPVSN-RILLOWKESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]naloxone binding to rat brain homogenate Opioid receptor delta
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 814.9, ALogP -1.86, HBA 11, HBD 10, PSA 281.62, QED 0.07
Compound (SMILES): C[C@@H](NC(=O)[C@@H]1Cc2cc(O)ccc2CN1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MHUNDOBVFIZRFE-QVKLTZRHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]naloxone binding to rat brain homogenate Opioid receptor delta
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 557.65, ALogP 0.85, HBA 6, HBD 6, PSA 162.65, QED 0.2
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H]1Cc2ccc(O)cc2CN1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: OJLMSRYGXWORSC-JMZWVCJUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]naloxone binding to rat brain homogenate Opioid receptor delta
Measurement: Ki = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 780.88, ALogP -1.52, HBA 10, HBD 10, PSA 287.25, QED 0.08
Compound (SMILES): CCCCC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@]2(CCc3c(cccc3OC)C2)NC1=O
InChIKey: KJLBTAFOHRFUMT-XSCQDOKMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human melanocortin receptor (hMC1R).
Measurement: EC50 = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 1019.22
Compound (SMILES): CCCCC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@]2(CCc3c(CC)cccc3C2)NC1=O
InChIKey: SXAARUSTXSWCGT-JVBDRTHLSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human melanocortin receptor (hMC1R).
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 1017.25
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: RFOPIEIJLKLOPX-HGULNMISSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [3H-propionyl-K24] from halphaCGRP expressed in human neuroblastoma SK-N-MC cells
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 1258.44
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIKey: LZESRBNZLWMEIJ-GKKQDZIBSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [3H-propionyl-K24] from halphaCGRP expressed in human neuroblastoma SK-N-MC cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1417.63
Compound (SMILES): C[C@@H](O)[C@H]1NC(=O)[C@H](CCCCN)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(C(F)(F)F)cc2)CSSC[C@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: UQOQHLQANAMPHV-PEVIHVDQSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Ability to displace [125 I]labelled Tyr11-somatostatin from human hsst-2 receptor expressed on CHO cells
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 1211.4
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@](Cc2ccccc2)(C(F)F)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: DZUCEYPUEFNCRE-OUIYTQGXSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of [125I]echistatin from AlphaV-beta-5 integrin receptor
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 672.69, ALogP -1.09, HBA 7, HBD 9, PSA 244.7, QED 0.08
Compound (SMILES): CCCCC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2Cc3ccccc3CN2C1=O
InChIKey: DFGYWNKGJINCNI-LVRNBHEBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human melanocortin receptor (hMC1R).
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 975.16, ALogP 0.75, HBA 9, HBD 10, PSA 318.19, QED 0.05
Compound (SMILES): CCCCC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2c3ccccc3CN2C1=O
InChIKey: RNVAISTWGZQBIP-CUUVXNAMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human melanocortin receptor (hMC1R).
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 961.14, ALogP 0.88, HBA 9, HBD 10, PSA 318.19, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: FPKKOJOGVASCPV-ODXRWUIZSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]NPY from human NPY1 receptor expressed in CHO cells
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 1708.01
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: TWBRLXCGQXCXSU-HCHGDIHTSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]NPY from human NPY1 receptor expressed in CHO cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1696.01
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: LTYROZHCAWVGIV-IGPFWFIDSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [125I]hPP from human NPY4 receptor expressed in CHO cells
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 1710.03
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: OWXAFDOATMPIJT-ITDOKHEHSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [125I]hPP from human NPY4 receptor expressed in CHO cells
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 1724.06
Compound (SMILES): CCCCC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@]2(CCc3ccccc3C2)NC1=O
InChIKey: JQQJLAQAUJHTLT-QZQZZARASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human melanocortin receptor (hMC1R).
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 989.19, ALogP 0.84, HBA 9, HBD 11, PSA 326.98, QED 0.05
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1ccc(-c2ccc(C[C@H](N)C(=O)O)cc2)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: WOXOMROGQFUOGC-PYZAKKTJSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of rat NET-mediated norepinephrine uptake in CHO cells
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 836.94, ALogP 1.28, HBA 10, HBD 9, PSA 274.71, QED 0.06
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)O
InChIKey: CQWPAUCCWVZJGU-PMACEKPBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 425.49, ALogP 1.03, HBA 5, HBD 4, PSA 132.96, QED 0.55
Compound (SMILES): CC(C)CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CC(=O)NC(=O)N1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: HXKFHHNEFCZKPG-VEKZNEBUSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5aR expressed in human PMN cells assessed as inhibition of glucosaminidase release
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 955.1, ALogP 0.53, HBA 10, HBD 9, PSA 293.12, QED 0.06
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: AFTOYBSNHFSKRV-YRCZKMHPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5,6-deltorphin from delta opioid receptor in Wistar rat brain membrane
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 640.78, ALogP 3.48, HBA 6, HBD 5, PSA 162.06, QED 0.2
Compound (SMILES): NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N1CCc2ccccc2[C@@H]1C(=O)N1C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C2CCCCC21
InChIKey: PBQKXQCOAYIIAQ-FDWWKXGKSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Binding affinity against [3H]bradykinin binding to bradykinin receptor B2 in guinea pig ileal membrane
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 1298.52
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCCN2C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: TWDTYJMEGITLBP-GEUARITBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC3R expressed in CHO cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 1055.25
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: BHIQIMLFSJYURU-BEGKBBJWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC3R expressed in CHO cells
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 1001.2
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(c2ccccc2)c2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: IQLBYPCPYGLSQC-OIOIWEDZSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC3R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1041.22
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H]2CC3CCCCC3N2C1=O
InChIKey: GDBQVVGENJRXGO-WKZCDKSUSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC3R expressed in CHO cells
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 1055.29
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCCN2C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: QOZPHXSKYHWXNY-DRODSASKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC3R expressed in CHO cells
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1015.23
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCCN2C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C1=O
InChIKey: DFDCZNQATCGDRV-IURAFAQNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC3R expressed in CHO cells
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 1077.3
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCCN2C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H]2CC3CCCCC3N2C1=O
InChIKey: BMAPOAMSOKHHLD-ZNLSIPTCSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC3R expressed in CHO cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 1069.32