lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#C/C(=N\Nc1cccc(F)c1)C(=N)N1CCCCCC1
InChIKey: TXVKMIKESSPRPB-SXXHWBMRSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 287.34, ALogP 2.97, HBA 4, HBD 2, PSA 75.27, QED 0.51
Compound (SMILES): COc1ccc(/C(O)=C/C(=N)C(F)(F)F)c(O)c1
InChIKey: KXNGZJXCLPJRTB-XTVQSVGYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 261.2, ALogP 2.88, HBA 4, HBD 3, PSA 73.54, QED 0.58
Compound (SMILES): COc1ccc(N2C(=O)CC(SC(=N)N/N=C/c3ccnc4ccccc34)C2=O)cc1
InChIKey: RVISYDCWEFTQPC-DHRITJCHSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 433.49, ALogP 3.17, HBA 7, HBD 2, PSA 107.74, QED 0.28
Compound (SMILES): Cc1ccc(N/N=C(\C#N)C(=N)S)cc1C
InChIKey: LGNUZGQUAFZFKS-XNTDXEJSSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 232.31, ALogP 2.5, HBA 4, HBD 3, PSA 72.03, QED 0.32
Compound (SMILES): Cc1ccc(N/N=C(\C#N)C(=N)S)c(C)c1
InChIKey: LBIBVRVLWYKSPV-XNTDXEJSSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 232.31, ALogP 2.5, HBA 4, HBD 3, PSA 72.03, QED 0.32
Compound (SMILES): N=C(N)N/N=C/c1ccc(N2CCOCC2)cc1.O=[N+]([O-])O
InChIKey: QLCDCJUPUOAAIE-NSPIFIKESA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 247.3, ALogP 0.34, HBA 4, HBD 3, PSA 86.73, QED 0.41
Compound (SMILES): N=C(N/N=C/c1ccnc2ccccc12)SC1CC(=O)N(c2ccc(Br)cc2)C1=O
InChIKey: BOLKLTVHHLWMQK-BRJLIKDPSA-N
Target: Arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULH1
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of ArfGAP with SH3 domain, ankyrin repeat and PH domain 1 (ASAP1). (Class of assay: confirmatory) 
Measurement: IC50  12670 nM (pChEMBL 4.896999835968018)
Descriptors: MW 482.36, ALogP 3.92, HBA 6, HBD 2, PSA 98.51, QED 0.25
Compound (SMILES): CC1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=N)O1
InChIKey: WSMUYSMZHDOAOV-MRLOBBHZSA-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_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 24099 nM (pChEMBL 4.619999885559082)
Descriptors: MW 238.2, ALogP 1.18, HBA 6, HBD 1, PSA 104.96, QED 0.48
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CO)CC(C)C)C(C)C
InChIKey: YMICSNQVBRVWNV-IXPDVYBYSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Compound was evaluated for mitogenic inhibition against Swiss 3T3 murine fibroblast cells.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 846.99, ALogP -0.6, HBA 10, HBD 11, PSA 297.08, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(N)=O
InChIKey: OULVEDCESLJVTF-JIJFFJHWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity to human Opioid receptor mu 1 on CHO cell membranes using [3H]diprenorphine displacement.
Measurement: Ki = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 1332.63
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: FADLVCDNYZFOEO-USWYQPAPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity to human Opioid receptor mu 1 on CHO cell membranes using [3H]diprenorphine displacement.
Measurement: Ki = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 1460.8
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: SKMWAJVFHBLZHW-CXWHUAPYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity to human Opioid receptor mu 1 on CHO cell membranes using [3H]diprenorphine displacement.
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 1063.28
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: OKGCNAOSNABJCN-LBBUGJAGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity to human Opioid receptor mu 1 on CHO cell membranes using [3H]diprenorphine displacement.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 864.06, ALogP -0.67, HBA 10, HBD 10, PSA 319.55, QED 0.03
Compound (SMILES): CCOC(=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](Cc1c[nH]cn1)NC(C)=O)C(C)C
InChIKey: XJDBEYLBPMSDAA-QQOSZXOGSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Compound was evaluated for mitogenic inhibition against Swiss 3T3 murine fibroblast cells.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 889.03, ALogP -0.03, HBA 11, HBD 10, PSA 303.15, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc1ccc(C)cc1)C(N)=O
InChIKey: VBWCWPJWZXWWHK-BHSUFKTOSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of CCK-8 from human Cholecystokinin type B receptor expressing CHO cell membranes 
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 668.75, ALogP 1.42, HBA 6, HBD 7, PSA 212.58, QED 0.09
Compound (SMILES): CCOC[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(C)C
InChIKey: VJMHXMWDFCWPNU-VRVIZNQOSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Compound was evaluated for mitogenic inhibition against Swiss 3T3 murine fibroblast cells.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 889.07, ALogP 0.83, HBA 10, HBD 10, PSA 286.08, QED 0.04
Compound (SMILES): CCOC[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(C)C
InChIKey: VJMHXMWDFCWPNU-QOZRXYRLSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Compound was evaluated for mitogenic inhibition against Swiss 3T3 murine fibroblast cells.
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 889.07, ALogP 0.83, HBA 10, HBD 10, PSA 286.08, QED 0.04
Compound (SMILES): CCCC[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](Cc1c[nH]cn1)NC(C)=O)C(C)C
InChIKey: PAUDRDJDSVHLDY-JOYWOGEQSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Compound was evaluated for mitogenic inhibition against Swiss 3T3 murine fibroblast cells.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 873.07, ALogP 1.6, HBA 9, HBD 10, PSA 276.85, QED 0.05
Compound (SMILES): CCCOC[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](Cc1c[nH]cn1)NC(C)=O)C(C)C
InChIKey: ZKTUANAPOVMURU-YOQXABJRSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Compound was evaluated for mitogenic inhibition against Swiss 3T3 murine fibroblast cells.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 889.07, ALogP 0.84, HBA 10, HBD 10, PSA 286.08, QED 0.04
Compound (SMILES): COC[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](Cc1c[nH]cn1)NC(C)=O)C(C)C
InChIKey: AVXFGVMSBMVTAT-NSTJOIDWSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Compound was evaluated for mitogenic inhibition against Swiss 3T3 murine fibroblast cells.
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 861.02, ALogP 0.06, HBA 10, HBD 10, PSA 286.08, QED 0.05
Compound (SMILES): CCOC[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](Cc1c[nH]cn1)NC(C)=O)C(C)C
InChIKey: AYBYPZJLRIZSSC-ACTMPAEPSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Compound was evaluated for mitogenic inhibition against Swiss 3T3 murine fibroblast cells.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 875.04, ALogP 0.45, HBA 10, HBD 10, PSA 286.08, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](COCCC(C)C)CC(C)C)C(C)C
InChIKey: BNPBRPSRBCTNQA-CIXMYUOOSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Compound was evaluated for mitogenic inhibition against Swiss 3T3 murine fibroblast cells.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 917.13, ALogP 1.47, HBA 10, HBD 10, PSA 286.08, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(N)=O
InChIKey: AUNGKQSALROPBD-SPHRTFCLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity to human Opioid receptor mu 1 on CHO cell membranes using [3H]diprenorphine displacement.
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 1273.56
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: NIPLHZNIWSTWML-AMKBAOGFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity to human Opioid receptor mu 1 on CHO cell membranes using [3H]diprenorphine displacement.
Measurement: Ki = 6030 nM (pChEMBL 5.21999979019165)
Descriptors: MW 1176.44
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: MMZLBQPGELEPMU-CVUOCSEZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity to human Opioid receptor mu 1 on CHO cell membranes using [3H]diprenorphine displacement.
Measurement: Ki = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 907.09, ALogP -2.81, HBA 11, HBD 12, PSA 383.95, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: VALZGHVIZHEYSJ-LKYFVMGBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity to human Opioid receptor mu 1 on CHO cell membranes using [3H]diprenorphine displacement.
Measurement: Ki = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 1402.72
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: QHQOLFHYWGXCPO-IIZANFQQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity to human Opioid receptor mu 1 on CHO cell membranes using [3H]diprenorphine displacement.
Measurement: Ki = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 750.9, ALogP -1.35, HBA 9, HBD 9, PSA 290.45, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: XGZPOCYSPOZUJB-KWIWMOKLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity to human Opioid receptor mu 1 on CHO cell membranes using [3H]diprenorphine displacement.
Measurement: Ki = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 1020.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: IGVJHKIPOHEGRJ-CQJMVLFOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity to human Opioid receptor mu 1 on CHO cell membranes using [3H]diprenorphine displacement.
Measurement: Ki = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 594.71, ALogP 0.11, HBA 7, HBD 6, PSA 196.95, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: VEKYYGRFMXUUCB-RBSCJUJGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity to human Opioid receptor mu 1 on CHO cell membranes using [3H]diprenorphine displacement.
Measurement: Ki = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 1444.76
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(=O)NO
InChIKey: QXJNOQBVVDSYDO-RDJZCZTQSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity against big ET-1 of Neutral endopeptidase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 420.47, ALogP 0.55, HBA 6, HBD 4, PSA 137.07, QED 0.36
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: OZAHPXNVEHAUOU-DSZYJQQASA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]OT from oxytocin receptor expressed in COS1 cells
Measurement: Ki = 1547 nM (pChEMBL 5.809999942779541)
Descriptors: MW 976.12, ALogP -3.66, HBA 14, HBD 12, PSA 393.74, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](N)CCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: HDYLIPVXGFGICC-LGYYGMKTSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Activity at oxytocin receptor expressed in COS1 cells assessed as IP-one generation by HTRF assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 990.15, ALogP -3.27, HBA 14, HBD 12, PSA 393.74, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C
InChIKey: GCNXVNQFRGRXPR-SNDKDGQYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63118
Assay: Binding affinity against [125I]-hCalcitonin gene-related peptide type alpha receptor binding sites in rat brain membrane
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 2925.4
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C
InChIKey: IXKHEVJPUUINGC-LUUPEORNSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63118
Assay: Binding affinity against [125I]-hCalcitonin gene-related peptide type alpha receptor binding sites in rat brain membrane
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 3059.58
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C
InChIKey: YLCJVAIEBMLVOQ-FVWMIHOOSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63118
Assay: Binding affinity against [125I]-hCalcitonin gene-related peptide type alpha receptor binding sites in rat brain membrane
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 3083.56
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C
InChIKey: FACGUYJHYUNUOH-PLWLEYHWSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63118
Assay: Binding affinity against [125I]-hCalcitonin gene-related peptide type alpha receptor binding sites in rat brain membrane
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 3095.61
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](C)N)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C
InChIKey: JMJJWZFCOWFIBU-AHLUYVAJSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63118
Assay: Binding affinity against [125I]-hCalcitonin gene-related peptide type alpha receptor binding sites in rat brain membrane
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 3789.37
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H]2Cc3ccccc3CN2)CSSC1(C)C)C(N)=O
InChIKey: UTVDBZZFSYBERO-HEPAAIAKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity in competition with [3H]- DPDPE in Opioid receptor delta 1 binding to rat brain membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 987.22, ALogP 0.45, HBA 13, HBD 12, PSA 311.99, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C
InChIKey: BQBMCJGIAUYYCP-BPXOXBHOSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63118
Assay: Binding affinity against [125I]-hCalcitonin gene-related peptide type alpha receptor binding sites in rat brain membrane
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 3026.51
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C
InChIKey: VJLZYJBCZSISPS-NYGPCNNISA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63118
Assay: Binding affinity against [125I]-hCalcitonin gene-related peptide type alpha receptor binding sites in rat brain membrane
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 2788.26
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C
InChIKey: YMZWULAMJSDVHS-UZKMAXLXSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63118
Assay: Binding affinity against [125I]-hCalcitonin gene-related peptide type alpha receptor binding sites in rat brain membrane
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 3040.53
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H]2Cc3ccccc3CN2)CSSC1(C)C)C(N)=O
InChIKey: MYQXBTZIPHZVHD-UIVCKBMJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity in competition with [3H]- DPDPE in Opioid receptor delta 1 binding to rat brain membrane
Measurement: IC50 = 9324 nM (pChEMBL 5.03000020980835)
Descriptors: MW 1088.32
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H]2Cc3ccccc3CN2C(=O)CN)CSSC1(C)C)C(N)=O
InChIKey: ATYZDDGFJJQCCO-WGQWSGESSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity in competition with [3H]- DPDPE in Opioid receptor delta 1 binding to rat brain membrane
Measurement: IC50 = 5352 nM (pChEMBL 5.269999980926514)
Descriptors: MW 1131.35
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H]2Cc3ccccc3CN2)CSSC1(C)C)C(N)=O
InChIKey: VZDYOAZXFPOIMZ-PFKBBZQESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity in competition with [3H]- DPDPE in Opioid receptor delta 1 binding to rat brain membrane
Measurement: IC50 = 1274 nM (pChEMBL 5.889999866485596)
Descriptors: MW 1116.34
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H]2Cc3ccccc3CN2)CSSC1(C)C)C(N)=O
InChIKey: FQSNRCLDMCXEHO-ZLYGJXAYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity in competition with [3H]- DPDPE in Opioid receptor delta 1 binding to rat brain membrane
Measurement: IC50 = 15954 nM (pChEMBL 4.800000190734863)
Descriptors: MW 1016.26
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCC(NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: NAIRFOQGLNOTNA-RLVFPQNXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was tested for binding affinity towards mu-opioid receptor in rat forebrain membrane using [3H]DAMGO
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 1614.07
Compound (SMILES): CNC(=O)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NN)CC(=O)NC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O
InChIKey: YUHAAKMAZYVMDB-RPYYGCMMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Effective concentration against mouse Melanocortin 3 receptor
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1129.2
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(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](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: IURJLDFCJBKSNA-KDBOLTFKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Effective concentration against mouse Melanocortin 3 receptor
Measurement: EC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 1528.61
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(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](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: IURJLDFCJBKSNA-HHKYUDBSSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Effective concentration against mouse Melanocortin 3 receptor
Measurement: EC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 1528.61
Compound (SMILES): CC[C@H](C)N(CC(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN
InChIKey: KNEWTNBHAKVQEX-YBEDAUBBSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [3H]NT from human NTS2 receptor expressed in HEK293 cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 760.98, ALogP 0.72, HBA 10, HBD 8, PSA 263.51, QED 0.07
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)O)NC2=O)cc1
InChIKey: WKARXRIKHNCPRX-BSWNYEMISA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 2.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1599.9
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: HUGAAIZUHOUHDU-RAMIDPDESA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 2.
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 1509.78
Compound (SMILES): Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N[C@H](Cc5ccc(O)cc5)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N[C@H](Cc3ccc(O)cc3)C(=O)O[C@@H]2C)c(N)c1=O
InChIKey: AOTYHUKYHIBKTR-MYBPPUCJSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q60631
Assay: In vitro binding assay of Shc-derived phosphopeptide to Growth factor receptor bound protein 2 SH2 in B104-1-1 cells was determined
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1355.47
Compound (SMILES): Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](Cc5ccc(O)cc5)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N[C@@H](C(C)C)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](Cc3ccc(O)cc3)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N[C@@H](C(C)C)C(=O)O[C@@H]2C)c(N)c1=O
InChIKey: FAXSYBIHNCXNMZ-INZNRHBFSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q60631
Assay: In vitro binding assay of Shc-derived phosphopeptide to Growth factor receptor bound protein 2 SH2 in B104-1-1 cells was determined
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 1355.47
Compound (SMILES): Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N[C@@H](Cc5ccc(O)cc5)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O[C@@H]2C)c(N)c1=O
InChIKey: AOTYHUKYHIBKTR-HEGNPGGYSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q60631
Assay: In vitro binding assay of Shc-derived phosphopeptide to Growth factor receptor bound protein 2 SH2 in B104-1-1 cells was determined
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1355.47
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)O
InChIKey: XKYQOVYBVHBDGP-XKQRCBBTSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus (HCV) NS3 protease (isolated domain)
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 830.95, ALogP -0.36, HBA 11, HBD 11, PSA 323.8, QED 0.04
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: OTHQZIZHGKBPIC-UVNMLMKLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity was determined by displacement of [3H]- DSLET at Opioid receptor delta 1 in rat brain membrane homogenates
Measurement: Ki = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 841.97, ALogP 1.95, HBA 8, HBD 8, PSA 222.06, QED 0.11
Compound (SMILES): CC(=O)OC[C@@H]1O[C@H](O[C@H](C)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(N)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: JSDFJGGPTLMPEW-JXHPIZPXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Opioid receptor mu 1 binding affinity by displacement of radioligand [3H][DAla,MePhe,Gly-ol]enkephalin (DAGO) from rat brain membrane synaptosomes
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 1204.25
Compound (SMILES): C[C@H](NC(=O)CN)C(=O)N[C@H]1CSSC[C@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: XXUOOQREUFQRJA-GHKDZDAUSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Tested for binding affinity against Tachykinin receptor 2 expressed in CHO cells, using [125]SP as radioligand.
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 1674.9
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O
InChIKey: SQAZMWJHGMWHFS-DQBVKRMVSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Mus musculus
UniProt: P07742
Assay: Cross inhibitory potency of compound on Saccharomyces cerevisiae R2 C-terminal peptide on mammalian ribonucleotide reductase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 961, ALogP -2.19, HBA 12, HBD 12, PSA 378.92, QED 0.04
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CCC(=O)NCCCC[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)CC)[C@@H](C)CC)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](C)NC1=O
InChIKey: QBKRBQAPESJEEH-ILUIQZQZSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Inhibition of recombinant human corticotropin releasing factor receptor 2 beta (CRF2beta) assayed using nonselective [125I]-labeled agonist [Tyr0,Glu1,Nle17]-sauvagine as radioligand
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 3595.18
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H]1CCC(=O)NCCCC[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)CC)[C@@H](C)CC)NC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: YZGWWUVHEOPLKF-XKGTVPNQSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Inhibition of recombinant human corticotropin releasing factor receptor 2 beta (CRF2beta) assayed using nonselective [125I]-labeled agonist [Tyr0,Glu1,Nle17]-sauvagine as radioligand
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 3522.17
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: WPJABGMBTXXPIJ-CKJWBJAHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity was determined by displacement of [3H]- DSLET at Opioid receptor delta 1 in rat brain membrane homogenates
Measurement: Ki = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 832.02, ALogP 2.98, HBA 7, HBD 7, PSA 201.83, QED 0.13
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: DNYCCIRBKFMQGV-FUANUBAPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity was determined by displacement of [3H]- DSLET at Opioid receptor delta 1 in rat brain membrane homogenates
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 892.03, ALogP 3.11, HBA 8, HBD 8, PSA 222.06, QED 0.11
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: VVIUBMPZFXQANJ-FUANUBAPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity was determined by displacement of [3H]- DAMGO at Opioid receptor mu 1 in rat brain membrane homogenates
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 892.03, ALogP 3.11, HBA 8, HBD 8, PSA 222.06, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: BWWOWLFWAYYUTP-YKMRINICSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Inhibition of [125I]-endothelin-3 [ET-3] binding to endothelin B receptor (ETB) of rat cerebellum
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 830.98, ALogP 1.44, HBA 8, HBD 8, PSA 261.99, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: BWWOWLFWAYYUTP-SBRODVMZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Inhibition of [125I]-endothelin-3 [ET-3] binding to endothelin B receptor (ETB) of rat cerebellum
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 830.98, ALogP 1.44, HBA 8, HBD 8, PSA 261.99, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: MKZHMDBHWUGCGW-WSLLFAHXSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Inhibition of [125I]-endothelin-3 [ET-3] binding to endothelin B receptor (ETB) of rat cerebellum
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 821.93, ALogP 0.76, HBA 9, HBD 9, PSA 284.88, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: IFIKNQQQCVILSJ-VVKPWJFGSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Inhibition of [125I]-endothelin-3 [ET-3] binding to endothelin B receptor (ETB) of rat cerebellum
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 820.95, ALogP 0.16, HBA 9, HBD 9, PSA 290.67, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: MNCHXABXDSNNQG-HCTUGONBSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Inhibition of [125I]-endothelin-3 [ET-3] binding to endothelin B receptor (ETB) of rat cerebellum
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 907.08, ALogP 3.03, HBA 8, HBD 8, PSA 261.99, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: IFIKNQQQCVILSJ-WSLLFAHXSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Inhibition of [125I]-endothelin-3 [ET-3] binding to endothelin B receptor (ETB) of rat cerebellum
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 820.95, ALogP 0.16, HBA 9, HBD 9, PSA 290.67, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@H](C)O
InChIKey: UQZSRXKGTRJJPI-JSZNELTDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding activity towards Human immunodeficiency virus-1 protease
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1587.92
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: XOOYWFHODVEJSJ-KUJSZHEGSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Inhibition of human somatostatin receptor type 4
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 1560.83
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)C(CNCCN)CNCCN)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: HMOSHXNVAPZVAT-INYUMPDKSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]Tyr3-NT from human NTS1R expressed in HT29 cells
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 1060.32
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: SSAYNTLMZOBDAE-HJHBPMABSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Dissociation binding constant for Syk tandem SH2 domain
Measurement: Kd = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 1976.9
Compound (SMILES): C[C@H](O)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@H](C(=O)N(C)[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: JLVYGABEEQULEF-BAVZVXLKSA-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 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 1177.85
Compound (SMILES): C[C@H](O)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)N(C)C1=O
InChIKey: MSWFNPUZJAYOBL-WWAIVDATSA-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 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 1177.85
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(Cl)cc2)CSSC[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)NC1=O
InChIKey: BOHSAABACOZNKD-HHBRSWSWSA-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 = 5.45 nM (pChEMBL 8.260000228881836)
Descriptors: MW 1166.83
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N(C)[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: YDAXRUPDVTYDII-KUIIPSLPSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Inhibition of binding to Endothelin B receptor of rat cerebellar membranes.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 938.14, ALogP 4.51, HBA 8, HBD 8, PSA 256.2, QED 0.05
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(=O)[C@@H](CCC(N)=O)C(=O)N[C@@H]1CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)CC)[C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]cn2)NC1=O
InChIKey: PVPUOBQYIKAVSB-ZBMCYFJISA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Inhibition of recombinant human corticotropin releasing factor receptor 2 beta (CRF2beta) assayed using nonselective [125I]-labeled agonist [Tyr0,Glu1,Nle17]-sauvagine as radioligand
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 3621.26
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H]1CCC(=O)NCCCC[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)CC)[C@@H](C)CC)NC(=O)[C@@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: CMZOBLKSINEYCW-NHTKVZLTSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Inhibition of recombinant human corticotropin releasing factor receptor 2 beta (CRF2beta) assayed using nonselective [125I]-labeled agonist [Tyr0,Glu1,Nle17]-sauvagine as radioligand
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 3513.16