lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1
InChIKey: HTUPONJUVMCVCW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 449.44, ALogP 5.86, HBA 5, HBD 2, PSA 79.8, QED 0.4
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
InChIKey: MUMGGOZAMZWBJJ-DYKIIFRCSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells by luciferase assay
Measurement: EC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 288.43, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): CC(C)=CCc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1)CC2=O
InChIKey: LPEPZZAVFJPLNZ-SFHVURJKSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of AKR1B1 (unknown origin)
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 340.38, ALogP 4.02, HBA 5, HBD 3, PSA 86.99, QED 0.73
Compound (SMILES): Cc1cccc(NC(=O)CN2CCC(c3ccccc3)CC2)c1
InChIKey: ZMEYWYCGMCZGRN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4 receptor expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by luminescence assay
Measurement: EC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 308.42, ALogP 3.81, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): Cc1cccc(NC(=O)CN2CCC(c3ccccn3)CC2)c1
InChIKey: JFCDMGGMCUKHST-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human D3 receptor expressed in CHOK1 cells assessed as inhibition of dopamine-induced beta-arrestin recruitment measured after 90 mins by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.41, ALogP 3.21, HBA 3, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): Sc1ncnc2nc[nH]c12
InChIKey: GLVAUDGFNGKCSF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 152.18, ALogP 0.64, HBA 4, HBD 2, PSA 54.46, QED 0.43
Compound (SMILES): Nc1nc(O)c2[nH]nnc2n1
InChIKey: LPXQRXLUHJKZIE-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 875 nM (pChEMBL 6.059999942779541)
Descriptors: MW 152.12, ALogP -0.96, HBA 6, HBD 3, PSA 113.6, QED 0.45
Compound (SMILES): O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1
InChIKey: FGXWKSZFVQUSTL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 425.92, ALogP 3.35, HBA 5, HBD 2, PSA 78.82, QED 0.51
Compound (SMILES): CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1
InChIKey: GDLBFKVLRPITMI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 230.68, ALogP 1.68, HBA 3, HBD 1, PSA 58.53, QED 0.74
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C)o1
InChIKey: RXIUEIPPLAFSDF-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [3H]Sch527123 from human CXCR2 assessed as dissociation constant measured every 30 secs for 48 hrs by radioligand binding assay
Measurement: Kd = 0.049 nM (pChEMBL 10.3100004196167)
Descriptors: MW 397.43, ALogP 2.9, HBA 7, HBD 3, PSA 111.88, QED 0.42
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: HBDSHCUSXQATPO-BGBJRWHRSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin) in presence of ATP
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 277.28, ALogP 2.65, HBA 4, HBD 3, PSA 73.72, QED 0.39
Compound (SMILES): COc1nsnc1OCCOCCOCCOCCOc1nsnc1C1=CCCN(C)C1
InChIKey: KQHKTHFVDIBYJZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1/M5 chimeric protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of [3H](R)-QNB binding to human M1/M5(o2o3) chimeric receptor expressed in A9 L cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 487.6, ALogP 1.62, HBA 13, HBD 0, PSA 110.18, QED 0.32
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: QLYKJCMUNUWAGO-GAJHUEQPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes after 30 mins
Measurement: IC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 515.96, ALogP 6.31, HBA 4, HBD 1, PSA 75.01, QED 0.38
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: JQXXHWHPUNPDRT-WLSIYKJHSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Inhibition of human liver OATP1B1 expressed in HEK293 Flp-In cells assessed as reduction in E17-betaG uptake by scintillation counting
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 822.95, ALogP 4.34, HBA 15, HBD 6, PSA 220.15, QED 0.11
Compound (SMILES): C[C@]1(COc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1
InChIKey: XDAOLTSRNUSPPH-XMMPIXPASA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Binding affinity towards human CRHR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 534.49, ALogP 4.97, HBA 9, HBD 0, PSA 101.12, QED 0.3
Compound (SMILES): COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChIKey: UIAGMCDKSXEBJQ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 418.45, ALogP 2.97, HBA 8, HBD 1, PSA 117, QED 0.3
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIKey: UREBDLICKHMUKA-CXSFZGCWSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]-methyltrienolone from human progesterone receptor expressed in HEK293 cells
Measurement: Ki = 561 nM (pChEMBL 6.25)
Descriptors: MW 392.47, ALogP 1.9, HBA 5, HBD 3, PSA 94.83, QED 0.67
Compound (SMILES): Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1
InChIKey: IRSCQMHQWWYFCW-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 255.23, ALogP -1.97, HBA 8, HBD 4, PSA 139.28, QED 0.49
Compound (SMILES): CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)c3)cc21
InChIKey: YOVNFNXUCOWYSG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 570.61, ALogP 3.84, HBA 12, HBD 2, PSA 155.68, QED 0.25
Compound (SMILES): CCCn1c(=O)c2[nH]c(C3CCCC3)nc2n(CCC)c1=O
InChIKey: FFBDFADSZUINTG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against human A1 receptor (hA1) was measured through displacement of [3H]DPCPX using yeast cell membranes
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 304.39, ALogP 2.36, HBA 5, HBD 1, PSA 72.68, QED 0.92
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)cc2)NC(=O)N1
InChIKey: HEAIGWIZTYAQTC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Assays for Inhibition of ROCK: Rho-associated coiled-coil kinase (ROCK) assays were performed with the ADP-Glo system using 0.1 μg ROCK1 and 1 μg S6K substrate, and 100 μM ATP for 60 min prior to addition of ADP-GLO Reagent, and allowed to incubate for an additional 40 min prior to the addition of the Kinase Detection Reagent and imaging on a PHERASTAR system.
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 365.37, ALogP 2.97, HBA 3, HBD 4, PSA 98.91, QED 0.57
Compound (SMILES): NCCNS(=O)(=O)c1cccc2c(Cl)cccc12
InChIKey: ACIMRXKJKQGBGL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 284.77, ALogP 1.73, HBA 3, HBD 2, PSA 72.19, QED 0.9
Compound (SMILES): Nc1nc2c(ncn2COCCO)c(=O)[nH]1
InChIKey: MKUXAQIIEYXACX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human HTR6 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 225.21, ALogP -1.33, HBA 7, HBD 3, PSA 119.05, QED 0.55
Compound (SMILES): CC(C)(C)CC(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: DLVMQSXQUZPAKP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NE uptake into human NET expressing HEK293 cells
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 279.86, ALogP 5, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): Clc1ccc(C(CC2CCCC2)C2CCCCN2)cc1
InChIKey: IHBJHYKTBCSULK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressing HEK293 cells
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 291.87, ALogP 5.15, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Clc1ccc(C(CC2CCCCC2)C2CCCCN2)cc1
InChIKey: ZTZXXNVAKZPHBL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressing HEK293 cells
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 305.89, ALogP 5.54, HBA 1, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): COc1cccc(C(CC(C)C)C2CCCCN2)c1
InChIKey: ZBCBLJHLBKPDBD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 261.41, ALogP 3.97, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): CC(C)CC(c1ccc(C(C)C)cc1)C1CCCCN1
InChIKey: OYPZJIHQZRPSNC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells
Measurement: Ki > 6500 nM (pChEMBL 5.186999797821045)
Descriptors: MW 273.46, ALogP 5.08, HBA 1, HBD 1, PSA 12.03, QED 0.79
Compound (SMILES): CC(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: BMRJUXFHOOHDBF-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NE uptake into human NET expressing HEK293 cells
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 223.75, ALogP 3.59, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Clc1ccc(C(Cc2ccccc2)C2CCCCN2)cc1
InChIKey: SOCRIYWOGGANHT-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressing HEK293 cells
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 299.85, ALogP 4.81, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): Clc1ccc(C(CCc2ccccc2)C2CCCCN2)cc1
InChIKey: QUVNADBNAUIISW-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressing HEK293 cells
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 313.87, ALogP 5.2, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): Clc1ccc(C(CCCc2ccccc2)C2CCCCN2)cc1
InChIKey: FZAYBHQQLZFDLP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressing HEK293 cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 327.9, ALogP 5.59, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): CCC(CC)C(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: ISSWMAXVWUPHQN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressing HEK293 cells
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 279.86, ALogP 5, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): Clc1ccc(C(C2CCCC2)C2CCCCN2)cc1
InChIKey: ZHNMSSREJSABQA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressing HEK293 cells
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 277.84, ALogP 4.76, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CC(C)CC(c1cccc(Cl)c1)C1CCCCN1
InChIKey: BRQZSYKMAXVFLP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressing HEK293 cells
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 265.83, ALogP 4.61, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CCC(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: CJUVIUZOUUBMJB-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NE uptake into human NET expressing HEK293 cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 237.77, ALogP 3.98, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CCCC(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: OICPVJMMZDEJMO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NE uptake into human NET expressing HEK293 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 251.8, ALogP 4.37, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CCCCC(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: ZYPXTTXHMBCKFT-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NE uptake into human NET expressing HEK293 cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 265.83, ALogP 4.76, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): CC(C)CC(c1ccc(Cl)c(Cl)c1)C1CCCCN1
InChIKey: MXBQNIQYUCTYND-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 300.27, ALogP 5.27, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): CC(C)CC(c1ccc(Cl)c(Cl)c1)C1CCCCN1C
InChIKey: FRKGVKAPAMAQSO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 314.3, ALogP 5.61, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): COc1ccc(C(CC(C)C)C2CCCCN2)cc1
InChIKey: HWQHDSKQNMHWMT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 261.41, ALogP 3.97, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): COC(=O)C(c1ccc(Cl)c(Cl)c1)C1CCCCN1
InChIKey: JUKMAYKVHWKRKY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NE uptake into human NET expressing HEK293 cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 302.2, ALogP 3.39, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CCCC(c1ccc(Cl)c(Cl)c1)C1CCCCN1
InChIKey: USGRALLMTYXJMV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 286.25, ALogP 5.02, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): CCCCC(c1ccc(Cl)c(Cl)c1)C1CCCCN1
InChIKey: CCEQAXVCJWOVQY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 300.27, ALogP 5.41, HBA 1, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): CC(C)CC(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: UWHKVOABKKOHHU-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NE uptake into human NET expressing HEK293 cells
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 265.83, ALogP 4.61, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CCCCCC(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: PAZWPXLTYQROKI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NE uptake into human NET expressing HEK293 cells
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 279.86, ALogP 5.15, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): CC(C)CCC(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: XANSRGJYZPYJFY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NE uptake into human NET expressing HEK293 cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 279.86, ALogP 5, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: FEOAQCGOOODCEB-YAMJKISESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Activity at rat mu opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1132.29
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KYWMQIRORZGHDH-KKSWQRHZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Activity at rat mu opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 1032.17
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc1cc2ccccc2[nH]1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: FEOAQCGOOODCEB-RXFVQNAMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Activity at delta opioid receptor in ICR mouse by MVD assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1132.29
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@H](Cc1cc2ccccc2[nH]1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KYWMQIRORZGHDH-QOIWPSRPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Activity at rat mu opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 1032.17
Compound (SMILES): CCCC[C@@H](NC(=O)[C@H](Cc1cc2ccccc2[nH]1)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: STEAMACHIRWBBH-LDRAPDDUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Activity at delta opioid receptor in ICR mouse by MVD assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 1132.29
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](Cc1cc2ccccc2[nH]1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: STEAMACHIRWBBH-RXFVQNAMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Activity at human delta opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 1132.29
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](N)Cc1cc2ccccc2[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: NXHWDEQNHXTHJU-AYMWOJQISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Activity at human delta opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 1032.17
Compound (SMILES): CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: IAVUPMFITXYVAF-XPUUQOCRSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.45, ALogP 0.61, HBA 6, HBD 2, PSA 106.33, QED 0.85
Compound (SMILES): CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: HCRKCZRJWPKOAR-JTQLQIEISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 383.52, ALogP 0.09, HBA 7, HBD 2, PSA 118.8, QED 0.64
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1
InChIKey: KJADKKWYZYXHBB-XBWDGYHZSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of full length human recombinant mitochondrial carbonic anhydrase 5A pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 339.37, ALogP -0.4, HBA 8, HBD 1, PSA 115.54, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1
InChIKey: HTUPONJUVMCVCW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 449.44, ALogP 5.86, HBA 5, HBD 2, PSA 79.8, QED 0.4
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
InChIKey: MUMGGOZAMZWBJJ-DYKIIFRCSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16850
Assay: Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 288.43, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): Cc1cccc(NC(=O)CN2CCC(c3ccccc3)CC2)c1
InChIKey: ZMEYWYCGMCZGRN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Antagonist activity at human D4 receptor expressed in CHOK1 cells assessed as inhibition of dopamine-induced beta-arrestin recruitment measured after 90 mins by luminescence assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 308.42, ALogP 3.81, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): Cc1cccc(NC(=O)CN2CCC(c3ccccn3)CC2)c1
InChIKey: JFCDMGGMCUKHST-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4 receptor expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by luminescence assay
Measurement: EC50 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 309.41, ALogP 3.21, HBA 3, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): Sc1ncnc2nc[nH]c12
InChIKey: GLVAUDGFNGKCSF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: DRUGMATRIX: Cyclooxygenase COX-1 enzyme inhibition (substrate: Arachidonic acid)
Measurement: IC50 = 16242 nM (pChEMBL 4.789999961853027)
Descriptors: MW 152.18, ALogP 0.64, HBA 4, HBD 2, PSA 54.46, QED 0.43
Compound (SMILES): Nc1nc(O)c2[nH]nnc2n1
InChIKey: LPXQRXLUHJKZIE-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) 
Measurement: EC50 > 91170 nM (pChEMBL 4.039999961853027)
Descriptors: MW 152.12, ALogP -0.96, HBA 6, HBD 3, PSA 113.6, QED 0.45
Compound (SMILES): O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1
InChIKey: FGXWKSZFVQUSTL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 425.92, ALogP 3.35, HBA 5, HBD 2, PSA 78.82, QED 0.51
Compound (SMILES): CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1
InChIKey: GDLBFKVLRPITMI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 230.68, ALogP 1.68, HBA 3, HBD 1, PSA 58.53, QED 0.74
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C)o1
InChIKey: RXIUEIPPLAFSDF-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to CXCL2 (unknown origin)
Measurement: Kd = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 397.43, ALogP 2.9, HBA 7, HBD 3, PSA 111.88, QED 0.42
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: HBDSHCUSXQATPO-BGBJRWHRSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK (unknown origin) in presence of ATP
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 277.28, ALogP 2.65, HBA 4, HBD 3, PSA 73.72, QED 0.39
Compound (SMILES): COc1nsnc1OCCOCCOCCOCCOc1nsnc1C1=CCCN(C)C1
InChIKey: KQHKTHFVDIBYJZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1/M5 chimeric protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P08912
Assay: Agonist activity at human M1/M5(o2) chimeric receptor expressed in A9 L cells assessed as stimulation of phosphoinositide hydrolysis
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 487.6, ALogP 1.62, HBA 13, HBD 0, PSA 110.18, QED 0.32
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: QLYKJCMUNUWAGO-GAJHUEQPSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes after 30 mins
Measurement: IC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 515.96, ALogP 6.31, HBA 4, HBD 1, PSA 75.01, QED 0.38
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: JQXXHWHPUNPDRT-WLSIYKJHSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Inhibition of human liver OATP1B1 expressed in HEK293 Flp-In cells assessed as reduction in E17-betaG uptake by scintillation counting
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 822.95, ALogP 4.34, HBA 15, HBD 6, PSA 220.15, QED 0.11
Compound (SMILES): C[C@]1(COc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1
InChIKey: XDAOLTSRNUSPPH-XMMPIXPASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 534.49, ALogP 4.97, HBA 9, HBD 0, PSA 101.12, QED 0.3
Compound (SMILES): COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChIKey: UIAGMCDKSXEBJQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.45, ALogP 2.97, HBA 8, HBD 1, PSA 117, QED 0.3
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIKey: UREBDLICKHMUKA-CXSFZGCWSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone from human mineralocorticoid receptor expressed in HEK293 cells
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 392.47, ALogP 1.9, HBA 5, HBD 3, PSA 94.83, QED 0.67
Compound (SMILES): Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1
InChIKey: IRSCQMHQWWYFCW-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 255.23, ALogP -1.97, HBA 8, HBD 4, PSA 139.28, QED 0.49
Compound (SMILES): CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)c3)cc21
InChIKey: YOVNFNXUCOWYSG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 570.61, ALogP 3.84, HBA 12, HBD 2, PSA 155.68, QED 0.25
Compound (SMILES): CCCn1c(=O)c2[nH]c(C3CCCC3)nc2n(CCC)c1=O
InChIKey: FFBDFADSZUINTG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against human A2 receptor (hA2) was measured through displacement of [3H]CGS-21680 using yeast cell membranes
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 304.39, ALogP 2.36, HBA 5, HBD 1, PSA 72.68, QED 0.92
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)cc2)NC(=O)N1
InChIKey: HEAIGWIZTYAQTC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1 expressed in Sf9 cells at 10 mM
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 365.37, ALogP 2.97, HBA 3, HBD 4, PSA 98.91, QED 0.57
Compound (SMILES): NCCNS(=O)(=O)c1cccc2c(Cl)cccc12
InChIKey: ACIMRXKJKQGBGL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometry Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF cells. (Class of assay: confirmatory) 
Measurement: Potency = 26121.6 nM (pChEMBL 4.579999923706055)
Descriptors: MW 284.77, ALogP 1.73, HBA 3, HBD 2, PSA 72.19, QED 0.9
Compound (SMILES): Nc1nc2c(ncn2COCCO)c(=O)[nH]1
InChIKey: MKUXAQIIEYXACX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human HTR7 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 225.21, ALogP -1.33, HBA 7, HBD 3, PSA 119.05, QED 0.55
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: FEOAQCGOOODCEB-YAMJKISESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Activity at delta opioid receptor in ICR mouse by MVD assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 1132.29
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KYWMQIRORZGHDH-KKSWQRHZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Activity at delta opioid receptor in ICR mouse by MVD assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1032.17
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc1cc2ccccc2[nH]1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: FEOAQCGOOODCEB-RXFVQNAMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Activity at mu opioid receptor assessed as contraction of electrically-stimulated Hartley guinea pig ileum
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 1132.29
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@H](Cc1cc2ccccc2[nH]1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KYWMQIRORZGHDH-QOIWPSRPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Activity at delta opioid receptor in ICR mouse by MVD assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1032.17
Compound (SMILES): CCCC[C@@H](NC(=O)[C@H](Cc1cc2ccccc2[nH]1)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: STEAMACHIRWBBH-LDRAPDDUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Activity at mu opioid receptor assessed as contraction of electrically-stimulated Hartley guinea pig ileum
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1132.29
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](Cc1cc2ccccc2[nH]1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: STEAMACHIRWBBH-RXFVQNAMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Activity at rat mu opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: IC50 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 1132.29
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](N)Cc1cc2ccccc2[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: NXHWDEQNHXTHJU-AYMWOJQISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Activity at rat mu opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: IC50 = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 1032.17
Compound (SMILES): CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: IAVUPMFITXYVAF-XPUUQOCRSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA I assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 324.45, ALogP 0.61, HBA 6, HBD 2, PSA 106.33, QED 0.85
Compound (SMILES): CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: HCRKCZRJWPKOAR-JTQLQIEISA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibitory activity against catalytic domain of human carbonic anhydrase XII
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 383.52, ALogP 0.09, HBA 7, HBD 2, PSA 118.8, QED 0.64
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1
InChIKey: KJADKKWYZYXHBB-XBWDGYHZSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase 1 encoded by Rv1284 by stopped flow CO2 hydration assay
Measurement: Ki = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 339.37, ALogP -0.4, HBA 8, HBD 1, PSA 115.54, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1
InChIKey: HTUPONJUVMCVCW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant Braf V600E mutant
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 449.44, ALogP 5.86, HBA 5, HBD 2, PSA 79.8, QED 0.4
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
InChIKey: MUMGGOZAMZWBJJ-DYKIIFRCSA-N
Target: Sex hormone-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P04278
Assay: Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding globulin
Measurement: Kd = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 288.43, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): Cc1cccc(NC(=O)CN2CCC(c3ccccc3)CC2)c1
InChIKey: ZMEYWYCGMCZGRN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 308.42, ALogP 3.81, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): Cc1cccc(NC(=O)CN2CCC(c3ccccn3)CC2)c1
InChIKey: JFCDMGGMCUKHST-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Antagonist activity at human D4 receptor expressed in CHOK1 cells assessed as inhibition of dopamine-induced beta-arrestin recruitment measured after 90 mins by luminescence assay
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 309.41, ALogP 3.21, HBA 3, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): Sc1ncnc2nc[nH]c12
InChIKey: GLVAUDGFNGKCSF-UHFFFAOYSA-N
Target: UDP-glucuronosyltransferase 1A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64550
Assay: Inhibition of UGT1A in rat hepatocytes preincubated for 2 mins followed by UDPGA addition measured after 45 mins by HPLC analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 152.18, ALogP 0.64, HBA 4, HBD 2, PSA 54.46, QED 0.43
Compound (SMILES): O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1
InChIKey: FGXWKSZFVQUSTL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 425.92, ALogP 3.35, HBA 5, HBD 2, PSA 78.82, QED 0.51
Compound (SMILES): CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1
InChIKey: GDLBFKVLRPITMI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 230.68, ALogP 1.68, HBA 3, HBD 1, PSA 58.53, QED 0.74
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C)o1
InChIKey: RXIUEIPPLAFSDF-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Binding affinity to NanoLuc fused Snap CXCR1 (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant using furimazine as substrate incubated with substrate for 5 mins and measured every 15 secs for 60 mins by luminescence based NanoBRET fluorescent binding assay
Measurement: Ki = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 397.43, ALogP 2.9, HBA 7, HBD 3, PSA 111.88, QED 0.42
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: HBDSHCUSXQATPO-BGBJRWHRSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 (unknown origin) in presence of ATP by HTRF assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 277.28, ALogP 2.65, HBA 4, HBD 3, PSA 73.72, QED 0.39
Compound (SMILES): COc1nsnc1OCCOCCOCCOCCOc1nsnc1C1=CCCN(C)C1
InChIKey: KQHKTHFVDIBYJZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1/M5 chimeric protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P08912
Assay: Agonist activity at human M1/M5(o3) chimeric receptor expressed in A9 L cells assessed as stimulation of phosphoinositide hydrolysis
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 487.6, ALogP 1.62, HBA 13, HBD 0, PSA 110.18, QED 0.32
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: QLYKJCMUNUWAGO-GAJHUEQPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG at holding potential of -80 mV to +40 mV
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 515.96, ALogP 6.31, HBA 4, HBD 1, PSA 75.01, QED 0.38
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: JQXXHWHPUNPDRT-WLSIYKJHSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: DRUGMATRIX: Lipoxygenase 15-LO enzyme inhibition (substrate: Linoleic acid)
Measurement: IC50 = 2949 nM (pChEMBL 5.53000020980835)
Descriptors: MW 822.95, ALogP 4.34, HBA 15, HBD 6, PSA 220.15, QED 0.11
Compound (SMILES): C[C@]1(COc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1
InChIKey: XDAOLTSRNUSPPH-XMMPIXPASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 534.49, ALogP 4.97, HBA 9, HBD 0, PSA 101.12, QED 0.3
Compound (SMILES): COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChIKey: UIAGMCDKSXEBJQ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.45, ALogP 2.97, HBA 8, HBD 1, PSA 117, QED 0.3
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIKey: UREBDLICKHMUKA-CXSFZGCWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-methyltrienolone from human androgen receptor expressed in HEK293 cells
Measurement: Ki = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 392.47, ALogP 1.9, HBA 5, HBD 3, PSA 94.83, QED 0.67
Compound (SMILES): Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1
InChIKey: IRSCQMHQWWYFCW-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 255.23, ALogP -1.97, HBA 8, HBD 4, PSA 139.28, QED 0.49
Compound (SMILES): CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)c3)cc21
InChIKey: YOVNFNXUCOWYSG-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q13555
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2G
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 570.61, ALogP 3.84, HBA 12, HBD 2, PSA 155.68, QED 0.25
Compound (SMILES): CCCn1c(=O)c2[nH]c(C3CCCC3)nc2n(CCC)c1=O
InChIKey: FFBDFADSZUINTG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human A1 receptor (hA1) was measured through displacement of [3H]-DPCPX using mammalian cell membranes
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 304.39, ALogP 2.36, HBA 5, HBD 1, PSA 72.68, QED 0.92
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)cc2)NC(=O)N1
InChIKey: HEAIGWIZTYAQTC-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of RSK1
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 365.37, ALogP 2.97, HBA 3, HBD 4, PSA 98.91, QED 0.57
Compound (SMILES): NCCNS(=O)(=O)c1cccc2c(Cl)cccc12
InChIKey: ACIMRXKJKQGBGL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 284.77, ALogP 1.73, HBA 3, HBD 2, PSA 72.19, QED 0.9
Compound (SMILES): Nc1nc2c(ncn2COCCO)c(=O)[nH]1
InChIKey: MKUXAQIIEYXACX-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 225.21, ALogP -1.33, HBA 7, HBD 3, PSA 119.05, QED 0.55
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: FEOAQCGOOODCEB-YAMJKISESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Activity at mu opioid receptor assessed as contraction of electrically-stimulated Hartley guinea pig ileum
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 1132.29