lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@H](NC(=O)[C@@H](N)CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N3CCC[C@H]3C(=O)N2)CSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: JRYGECRIWPBGKA-YYWSLAFDSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human biotinylated beta factor 12a expressed in Escherichia coli TG1 using Z-Gly-Gly-Arg-AMC as substrate assessed as residual activity by fluorometric analysis
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 1452.75
Compound (SMILES): CC[S+]([O-])(=NC)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1
InChIKey: MIZGEGJKPOLHOH-XZQBWAKSSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of PYK2 by PYK2-LI-COR cellular assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 470.57, ALogP 4.61, HBA 7, HBD 2, PSA 88.5, QED 0.57
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: TWQHVNJACYCYPN-XFJQDXOISA-N
Target: Chymotrypsin-like elastase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNI1
Assay: Inhibition of Flavobacterium meningosepticum PEP
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 2282.51
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN2CCC[C@@H]1C2
InChIKey: GZSKEXSLDPEFPT-YGRLFVJLSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 323.82, ALogP 2.14, HBA 4, HBD 2, PSA 67.59, QED 0.84
Compound (SMILES): C[C@@H]1C[C@@]2(C)Oc3ccccc3[C@H]3OC[C@]1(COC(=O)Nc1ccccc1)[C@@H](C)[C@@H]32
InChIKey: UONFBIWUOHBYQS-RPHKZYAHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 407.51, ALogP 5.44, HBA 4, HBD 1, PSA 56.79, QED 0.74
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: AWTXQEUYEIEIGL-QHCPKHFHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human C-terminal FLAG-tagged HDAC1 in HEK293 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 477.61, ALogP 4.28, HBA 6, HBD 2, PSA 100.21, QED 0.38
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H](CNNC(=O)Nc2ccccc2)[C@H]2CC[C@H]1O2
InChIKey: RJNDVCNWVBWHLY-IPBOWWOCSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards Thromboxane A2 receptor/Prostaglandin receptor in human platelet membranes using [125I]- as the radioligand
Measurement: IC50 = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 387.48, ALogP 3.31, HBA 4, HBD 4, PSA 99.69, QED 0.28
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc(/C=C/c3ccc(F)cc3)no2)cc1
InChIKey: BTYMMPMEWHHBHW-XCVCLJGOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 311.27, ALogP 3.95, HBA 5, HBD 0, PSA 82.06, QED 0.54
Compound (SMILES): Nc1ccc(-c2noc(/C=C/c3ccccc3)n2)cc1[N+](=O)[O-]
InChIKey: BPUKZBSWMVBAIQ-RMKNXTFCSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 308.3, ALogP 3.4, HBA 6, HBD 1, PSA 108.08, QED 0.45
Compound (SMILES): CCn1c(=O)n(Cc2ccc([N+](=O)[O-])cc2)c(=O)n([C@@H](Cc2ccccc2)C(=O)O)c1=O
InChIKey: CCLINJGMVNJMNW-KRWDZBQOSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 440.41, ALogP 1.02, HBA 9, HBD 1, PSA 146.44, QED 0.41
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](C(=O)C1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)C1CCCCC1.O=C(O)C(F)(F)F
InChIKey: QIWJAQMKKBRYAX-BYFRRPPVSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of XIAP-Bir3 domain of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 503.69, ALogP 4.55, HBA 4, HBD 3, PSA 87.3, QED 0.44
Compound (SMILES): CN1CCC[C@@H]1c1cccnc1.Cc1ccc(C(=O)OC(C(=O)O)C(OC(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIKey: GEGPCGHEPLKDLY-RLGBJRSSSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 548.59
Compound (SMILES): CN1CCC(NCC(O)COc2ccc3cc(Br)ccc3c2)CC1
InChIKey: JIRODWLZHQDZBM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: DNDI: CYP Inhibition
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 393.32, ALogP 3.03, HBA 4, HBD 2, PSA 44.73, QED 0.79
Compound (SMILES): N#Cc1ccc(-n2ccnc2)c(NC(=O)c2cnc(-c3ccccc3)s2)c1
InChIKey: SVVUFNZMTNZJNC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: DNDI: CYP Inhibition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 371.43, ALogP 4.12, HBA 6, HBD 1, PSA 83.6, QED 0.58
Compound (SMILES): CC(=O)N(Cc1cccnc1)c1ccc(-c2nc3ccccc3s2)cc1
InChIKey: UGXFQEUACCBNIG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: Human CYP3A4 inhibition determined using 6b-hydroxylation of testosterone
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 359.45, ALogP 4.91, HBA 4, HBD 0, PSA 46.09, QED 0.52
Compound (SMILES): Cl.NCC(=O)N(Cc1cccnc1)c1cc(F)cc(-c2nc3ccccc3s2)c1
InChIKey: TVJSHFZBWQHJFF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: Human CYP3A4 inhibition determined using 6b-hydroxylation of testosterone
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 392.46, ALogP 3.99, HBA 5, HBD 1, PSA 72.11, QED 0.56
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@H](O)C=CC4[C@@H](C2)N(C)CC[C@@]341
InChIKey: OROGSEYTTFOCAN-SQXROVMKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Scintillation Proximity Assay (SPA): Briefly, serial dilutions of the test compounds were placed in a 96-well plate to which were added SPA beads, membrane and radioligand. The assay conditions for each opioid receptor subtype are described in Table 10 below. The plates were incubated for 8 hours-overnight at room temperature, spun at 1000 rpm to pellet the SPA beads, and radioactivity was measured using the TopCount microplate Scintillation counter. Specific binding at each concentration of test compound was calculated by subtracting the non-specific binding measured in the presence of excess cold ligand. IC50 values were obtained by non-linear regression of specific binding versus concentration curves and Ki values were calculated using Kd values that were experimentally pre-determined for each lot of membrane preparations.
Measurement: Ki = 28067 nM (pChEMBL 4.550000190734863)
Descriptors: MW 299.37, ALogP 1.5, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): CN1[C@@H]2CC[C@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-VFSICIBPSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 289.38, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): Clc1ccccc1-c1nc(N2CCCC2)c2ccccc2n1
InChIKey: NGHYEEKKFIJXDP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 309.8, ALogP 4.55, HBA 3, HBD 0, PSA 29.02, QED 0.7
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)O)[C@H](C)c1ccccc1)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: UQNNCXPNVADEGE-QAQCZSODSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O95622
Assay: pA2 value was calculated from dose-response plots generated by using different concentrations ranging between 1 and 10 uM antagonist.
Measurement: Kd = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 3418.8
Compound (SMILES): C1=NC[C@@H]([C@H]2[C@@H]3CCc4ccccc4[C@@H]32)N1
InChIKey: NZVJVCYFFNFQEF-ZOBORPQBSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity was determined against NA (noradrenaline) reuptake site of rat in presence of [3H]nisoxetine radioligand
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 212.3, ALogP 1.96, HBA 2, HBD 1, PSA 24.39, QED 0.76
Compound (SMILES): COc1ccc2c(c1OC)[C@]13CC[N+](C)(C)[C@H](C2)[C@]12C=C[C@]1(OC)[C@H]3N=C(c3ccccc3)[C@]1(C)C2.[I-]
InChIKey: YTLUPTQMEWWZIA-CKIJOASCSA-M
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was tested for its ability to displace [3H]Cl-DPDPE from delta opioid receptor in hartley guinea pig brain membrane in the presence of 100 nM of DPDPE
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 485.65, ALogP 4.57, HBA 4, HBD 0, PSA 40.05, QED 0.47
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC2(CCCCC2)[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: MQYWDLSEPZPWJI-SRNFOCHHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: The compound was tested for the ability to displace opioid receptor delta specific radioligand [3H]-DSLET
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 657.82, ALogP 1.26, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): NC(=O)[C@@H]1CCC(=O)NCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@]2(CCc3ccccc3C2)C(=O)N1
InChIKey: IJZIWUAJVCVWNA-WAHOFHFDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from rat brain membrane opioid receptor delta
Measurement: Ki = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 578.67, ALogP -0.55, HBA 7, HBD 7, PSA 205.74, QED 0.25
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](CS)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)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(=O)O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C
InChIKey: HPFBQWAZTCEDOX-QYCSCCABSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: In vitro ability to displace [125 I]CGRP from Calcitonin gene-related peptide type receptor at 4 degrees Celsius in rabbit porcine c+i
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 3793.31
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: ZBGUEXJQUJDKQM-PDBPWWFNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human melanocortin receptor (hMC1R).
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1015.19
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=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](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: IECSPHHJDKRMOG-JRAGJKLTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was evaluated for the inhibition of [3H]DSLET([[3H]D-Ser2,Leu5,Thr6]enkephalin binding to Opioid receptor delta 1 in rat brain homogenates.
Measurement: Ki = 1035 nM (pChEMBL 5.989999771118164)
Descriptors: MW 1564.87
Compound (SMILES): CS(=O)(=O)N1CCC[C@H]1[C@@H](CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)N(O)C=O
InChIKey: MTYCIOUNOCYLSE-VQTJNVASSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using fluorimetric assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 552.55, ALogP 2.79, HBA 8, HBD 1, PSA 130.52, QED 0.27
Compound (SMILES): COc1cc(-c2ccccc2)nc2cc(-c3nc([C@H]4C[C@@](C)(O)C4)n4ccnc(N)c34)ccc12
InChIKey: CJHSJJVYZWFZSW-LIZUVYQKSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of full length human IGF-1R overexpressed in mouse NIH 3T3 cells assessed as IGF1-induced protein phosphorylation incubated for 2 hrs prior to IGF1 induction measured after 15 mins by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 451.53, ALogP 4.83, HBA 7, HBD 2, PSA 98.56, QED 0.41
Compound (SMILES): CCOc1cc(-c2ccccc2)nc2cc(-c3nc([C@H]4C[C@@](C)(O)C4)n4ccnc(N)c34)ccc12
InChIKey: AOBDOSZBHBHLNE-GCSLNTQSSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of full length human IGF-1R overexpressed in mouse NIH 3T3 cells assessed as IGF1-induced protein phosphorylation incubated for 2 hrs prior to IGF1 induction measured after 15 mins by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 465.56, ALogP 5.22, HBA 7, HBD 2, PSA 98.56, QED 0.37
Compound (SMILES): CC(C)Oc1cc(-c2ccccc2)nc2cc(-c3nc([C@H]4C[C@@](C)(O)C4)n4ccnc(N)c34)ccc12
InChIKey: HSCSCGOSCLPFHX-VTNQZFKNSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: IGF1R diphosphorilated was immobilized on a Biacore CM5 chip at 25 degrees C with 2uM K04355 and a flow rate of 30 uL/min using amine coupling at pH 4.50 according to Biacore standard protocol. Data sets were processed and analyzed using the software Biacore 4000 Evaluation. Solvent corrected and double-referenced association and dissociation phase data were fitted to a simple 1:1 interaction model with mass transport limitations
Measurement: Kd = 82.08 nM (pChEMBL 7.090000152587891)
Descriptors: MW 479.58, ALogP 5.61, HBA 7, HBD 2, PSA 98.56, QED 0.34
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cn3)cc2)CC1
InChIKey: BMEGBUZHFQYVSQ-QAQDUYKDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 445.95, ALogP 6.69, HBA 3, HBD 2, PSA 78.87, QED 0.36
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)cc2)CC1
InChIKey: ILZJOSBTGLPYMK-QAQDUYKDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 479.5, ALogP 7.06, HBA 3, HBD 2, PSA 78.87, QED 0.32
Compound (SMILES): CNC(=O)[C@H]1C[C@H]2CNC[C@H]2C1
InChIKey: ZBCPFWOYXGGVNU-WHUPJOBBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 168.24, ALogP -0.02, HBA 2, HBD 2, PSA 41.13, QED 0.58
Compound (SMILES): O=C(C1CC1)[C@H]1C[C@H]2CNC[C@H]2C1
InChIKey: VHNSVCKCMBYGSB-OWUUHHOZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nACHR in human SHEP1 cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 179.26, ALogP 1.21, HBA 2, HBD 1, PSA 29.1, QED 0.69
Compound (SMILES): O=C(c1ccco1)[C@H]1C[C@H]2CNC[C@H]2C1
InChIKey: NZYPTMVAFUKKKD-OWUUHHOZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nACHR in human SHEP1 cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 205.26, ALogP 1.71, HBA 3, HBD 1, PSA 42.24, QED 0.75
Compound (SMILES): COC(=O)[C@H]1C[C@H]2CNC[C@H]2C1
InChIKey: FHIJCASAUMRSAS-WHUPJOBBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nACHR in human SHEP1 cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 169.22, ALogP 0.4, HBA 3, HBD 1, PSA 38.33, QED 0.58
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](SCCN(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: KXFVFUYEOVDVGN-WHOUCOBPSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Immunosuppressive activity was measured by inhibition of the IL-2 production in Jurkat cells.
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 1305.82
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](SCCN2CCCCC2)C(=O)N(C)[C@@H](CC(C)(C)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: RNMYFUIDUIXUQF-ASXKUNBESA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Immunosuppressive activity was measured by inhibition of the IL-2 production in Jurkat cells.
Measurement: IC50 = 882 nM (pChEMBL 6.050000190734863)
Descriptors: MW 1361.89
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](SCCN(C)C(C)(C)C)C(=O)N(C)[C@@H](CC(C)(C)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: JUECZHWXFHYUAT-KYWQSAGJSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Immunosuppressive activity was measured by inhibition of the IL-2 production in Jurkat cells.
Measurement: IC50 = 1572 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1363.9
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](SCCN(C)C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: ALKIIYOVOOKGCB-JYYPVDQQSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Immunosuppressive activity was measured by inhibition of the IL-2 production in Jurkat cells.
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 1333.88
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](SCCN(C)C(C)(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: NMTZHGMDHMNRSK-VTNCBTMKSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Immunosuppressive activity was measured by inhibition of the IL-2 production in Jurkat cells.
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 1347.91
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](SCCO)C(=O)N(C)[C@@H](CC(C)(C)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: KRMFKIXDWPPVMG-PAXRNWGASA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Immunosuppressive activity was measured by inhibition of the IL-2 production in Jurkat cells.
Measurement: IC50 = 959 nM (pChEMBL 6.019999980926514)
Descriptors: MW 1294.75
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](SC)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: KINBCVMCTUBHEP-DBDXMLRGSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Immunosuppressive activity was measured by inhibition of the IL-2 production in Jurkat cells.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1248.73
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](SCCN2CCCCC2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: BBMSVWIHGBXKOG-CKJSVCRDSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Immunosuppressive activity was measured by inhibition of the IL-2 production in Jurkat cells.
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 1345.89
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](SCCO)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: LIFRUTHXRYPBGV-HJWUMUHSSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Immunosuppressive activity was measured by inhibition of the IL-2 production in Jurkat cells.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1278.75
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](SCCN(CC)CC)C(=O)N(C)[C@@H](CC(C)(C)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: SHPSDYBUHNUYII-HLQYSYAGSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Immunosuppressive activity was measured by inhibition of the IL-2 production in Jurkat cells.
Measurement: IC50 = 6047 nM (pChEMBL 5.21999979019165)
Descriptors: MW 1349.88
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](C[C@@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: WVOQFNOZCJSUSJ-JETILXCKSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Immunosuppressive activity was measured by inhibition of the IL-2 production in Jurkat cells.
Measurement: IC50 = 934 nM (pChEMBL 6.03000020980835)
Descriptors: MW 1216.66
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](SCCn2ccnc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: NKJKCPALIIZXPG-LZTYKLJRSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Immunosuppressive activity was measured by inhibition of the IL-2 production in Jurkat cells.
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 1328.82
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](SCCN2CCOCC2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: GCDJGPLOWSYQIX-ASXKUNBESA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Immunosuppressive activity was measured by inhibition of the IL-2 production in Jurkat cells.
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1347.86
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)CN(C(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1cccs1)NC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C1CCCC1)C(=O)O
InChIKey: NQKCYHZQUCLNAV-URAHEWLWSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: In vitro Bradykinin receptor B1 antagonist activity in functional tissue within rabbit aorta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1278.51
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)CN(C(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1cccs1)NC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)c1ccccc1)C(=O)O
InChIKey: FMBZTHHXVHCVMG-DJCYIJCASA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards Bradykinin receptor B2 in human S34 clone cells
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 1286.49
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)CN(C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cccs1)NC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C1CCCCC1)C(=O)O
InChIKey: GLGIPOFSNUBXAM-QSBTYHCNSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: In vitro Bradykinin receptor B1 antagonist activity in functional tissue within rabbit aorta
Measurement: IC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 1280.53
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)CN(CC1CCCCC1)C(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1cccs1)NC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)O
InChIKey: BFUVWSMFTLHCHD-RMQYAMEJSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards Bradykinin receptor B2 in human S34 clone cells
Measurement: Ki = 0.166 nM (pChEMBL 9.779999732971191)
Descriptors: MW 1306.56
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)CN(C(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1cccs1)NC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C1CCCCC1)C(=O)O
InChIKey: UZTHIUKOCVEJNZ-DJCYIJCASA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: In vitro Bradykinin receptor B1 antagonist activity in functional tissue within rabbit aorta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1292.54
Compound (SMILES): N=C(N)NCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N1C[C@@H](O)C[C@@H]1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N(CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C1CCCCC1
InChIKey: JNGLWYIRQKAUTE-FKJCGLDHSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards Bradykinin receptor B2 in human S34 clone cells
Measurement: Ki = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1277.52
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)CN(C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cccs1)NC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)c1ccccc1)C(=O)O
InChIKey: IOCSIPDFGKMCIL-QSBTYHCNSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards Bradykinin receptor B2 in human S34 clone cells
Measurement: Ki = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 1274.48
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)[C@@H]1CC2CCCCC2N1C(=O)CN(Cc1ccccc1)C(=O)[C@H](CO)NC(=O)[C@H](Cc1cccs1)NC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)O
InChIKey: QJCPFCVGLREGMA-YGGXVMMGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: In vitro Bradykinin receptor B1 antagonist activity in functional tissue within rabbit aorta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1292.54
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)CN(C(=O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cccs1)NC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C1CCCC1)C1CCCCC1)C(=O)O
InChIKey: UMNBFHMYNMLTCX-YRJLALSUSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: In vitro Bradykinin receptor B1 antagonist activity in functional tissue within rabbit aorta
Measurement: IC50 = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 1258.52
Compound (SMILES): NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCNC(N)N)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N(CC(=O)O)C1CCCCC1
InChIKey: YXRCTRXDEJJNND-FSNQMYBVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: In vitro Bradykinin receptor B1 antagonist activity in functional tissue within rabbit aorta
Measurement: IC50 = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 1138.36
Compound (SMILES): NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCNC(N)N)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N(CC(=O)N1C2CCCCC2C[C@H]1C(=O)O)Cc1ccccc1
InChIKey: IQEQRSGEGRUUMU-PEOMDZESSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: In vitro Bradykinin receptor B1 antagonist activity in functional tissue within rabbit aorta
Measurement: IC50 = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 1138.36
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)CN(C(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1cccs1)NC(=O)CNC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@H]1C[C@H](O)CN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C1CCCCC1)C(=O)O
InChIKey: UXDWPVCVOSDRRK-FZBSOYHWSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards Bradykinin receptor B2 in human S34 clone cells
Measurement: Ki = 0.2042 nM (pChEMBL 9.6899995803833)
Descriptors: MW 1308.54
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CN[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IHZHXWXPFPRICT-XGKFQTDJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa opioid receptor in guinea pig brain membranes
Measurement: Ki = 2.06 nM (pChEMBL 8.6899995803833)
Descriptors: MW 628.82, ALogP 2.13, HBA 7, HBD 6, PSA 176.8, QED 0.14
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=N)N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIKey: UPXNEROFENYEAW-OALUTQOASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membranes
Measurement: Ki = 2.66 nM (pChEMBL 8.569999694824219)
Descriptors: MW 410.47, ALogP 1.44, HBA 4, HBD 5, PSA 139.74, QED 0.37
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=N)N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GBLYOVUOLPEFOE-YDPTYEFTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as induction of electrically-stimulated muscle contraction
Measurement: IC50 = 0.289 nM (pChEMBL 9.539999961853027)
Descriptors: MW 684.84, ALogP 1.18, HBA 7, HBD 8, PSA 229.75, QED 0.07
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CGVRVIAPYFDFJZ-YDPTYEFTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa opioid receptor in guinea pig brain membranes
Measurement: Ki = 2.23 nM (pChEMBL 8.649999618530273)
Descriptors: MW 642.8, ALogP 1.66, HBA 7, HBD 6, PSA 193.87, QED 0.14
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=N)N)C(=O)N1Cc2ccccc2C[C@H]1CN[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WVMDYLRXHYHUSB-XGKFQTDJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa opioid receptor in guinea pig brain membranes
Measurement: Ki = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 670.86, ALogP 1.66, HBA 7, HBD 8, PSA 212.68, QED 0.06
Compound (SMILES): N=C(N)N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: ITTXXJPDPMIZNK-DYTOPAQESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membranes
Measurement: Ki = 0.968 nM (pChEMBL 9.010000228881836)
Descriptors: MW 662.79, ALogP 2.75, HBA 6, HBD 7, PSA 180.87, QED 0.08
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: RPKMHCAOERKVEC-DYTOPAQESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membranes
Measurement: Ki = 0.308 nM (pChEMBL 9.510000228881836)
Descriptors: MW 620.75, ALogP 3.23, HBA 6, HBD 5, PSA 144.99, QED 0.15
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=N)N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IAZFMBPAZYUYAZ-BBACVFHCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as induction of electrically-stimulated muscle contraction
Measurement: IC50 = 8.09 nM (pChEMBL 8.09000015258789)
Descriptors: MW 703.84, ALogP 2.3, HBA 6, HBD 7, PSA 203.73, QED 0.08
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=N)N)C(=O)N1Cc2ccccc2C[C@H]1CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HTFGJKCOMNOOSW-SNZVYYTPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as induction of electrically-stimulated muscle contraction
Measurement: IC50 = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 689.86, ALogP 2.77, HBA 6, HBD 7, PSA 186.66, QED 0.08
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=N)N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: GMXYZKQOJAODEJ-BBACVFHCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membranes
Measurement: Ki = 0.146 nM (pChEMBL 9.84000015258789)
Descriptors: MW 704.83, ALogP 2.9, HBA 6, HBD 7, PSA 197.94, QED 0.08
Compound (SMILES): N=C(N)N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: VJIZTZDGNUBQTD-YRCZKMHPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membranes
Measurement: Ki = 2.29 nM (pChEMBL 8.640000343322754)
Descriptors: MW 676.77, ALogP 2.28, HBA 6, HBD 7, PSA 197.94, QED 0.08
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C)C(=O)O
InChIKey: TUXLEAJGNKFQRS-RVHYNSKXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Opioid receptor mu 1 by displacement of [3H]- DAGO
Measurement: Ki = 2555 nM (pChEMBL 5.590000152587891)
Descriptors: MW 439.51, ALogP 1.42, HBA 5, HBD 4, PSA 132.96, QED 0.54
Compound (SMILES): Cc1ccc2occ(/C=N/c3ccc(S(N)(=O)=O)cc3)c(=O)c2c1.Cc1ccc2occ(/C=N/c3ccc(S(N)(=O)=O)cc3)c(=O)c2c1.Cl.Cl.[Zn+2]
InChIKey: KXOOUZXAOCZBEX-HQFQYWSCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant against human carbonic anhydrase II
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 342.38, ALogP 2.5, HBA 5, HBD 1, PSA 102.73, QED 0.74
Compound (SMILES): Cc1ccc2occ(/C=N/Cc3ccc(S(N)(=O)=O)cc3)c(=O)c2c1.Cc1ccc2occ(/C=N/Cc3ccc(S(N)(=O)=O)cc3)c(=O)c2c1.Cl.Cl.[Zn+2]
InChIKey: GWJLIDCJBDFQOL-LFTHQSICSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant against human carbonic anhydrase II
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 356.4, ALogP 2.37, HBA 5, HBD 1, PSA 102.73, QED 0.72
Compound (SMILES): Cc1ccc2occ(/C=N/CCc3ccc(S(N)(=O)=O)cc3)c(=O)c2c1.Cc1ccc2occ(/C=N/CCc3ccc(S(N)(=O)=O)cc3)c(=O)c2c1.Cl.Cl.[Zn+2]
InChIKey: BSLRSRHKLLBIMD-ZYFFGCARSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant against human carbonic anhydrase II
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 370.43, ALogP 2.41, HBA 5, HBD 1, PSA 102.73, QED 0.7
Compound (SMILES): Cl.Cl.NS(=O)(=O)c1ccc(/N=C/c2coc3ccccc3c2=O)cc1.NS(=O)(=O)c1ccc(/N=C/c2coc3ccccc3c2=O)cc1.[Zn+2]
InChIKey: ROVHTULICYNRBQ-ZYTRTLBJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant against human carbonic anhydrase II
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 328.35, ALogP 2.19, HBA 5, HBD 1, PSA 102.73, QED 0.74
Compound (SMILES): Cl.Cl.NS(=O)(=O)c1ccc(C/N=C/c2coc3ccccc3c2=O)cc1.NS(=O)(=O)c1ccc(C/N=C/c2coc3ccccc3c2=O)cc1.[Zn+2]
InChIKey: OWUKBTHCLNNWMT-QPQFWUPLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant against human carbonic anhydrase II
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 342.38, ALogP 2.06, HBA 5, HBD 1, PSA 102.73, QED 0.73
Compound (SMILES): Cl.Cl.NS(=O)(=O)c1ccc(NCc2coc3ccccc3c2=O)cc1.NS(=O)(=O)c1ccc(NCc2coc3ccccc3c2=O)cc1.[Zn+2]
InChIKey: MIMZFSVRBIRFSM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant against human carbonic anhydrase II
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 330.37, ALogP 2.05, HBA 5, HBD 2, PSA 102.4, QED 0.76
Compound (SMILES): Cl.Cl.NS(=O)(=O)c1ccc(CNCc2coc3ccccc3c2=O)cc1.NS(=O)(=O)c1ccc(CNCc2coc3ccccc3c2=O)cc1.[Zn+2]
InChIKey: WVBLYDYZJDDYDN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant against human carbonic anhydrase II
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 344.39, ALogP 1.73, HBA 5, HBD 2, PSA 102.4, QED 0.73
Compound (SMILES): Cl.Cl.NS(=O)(=O)c1ccc(CCNCc2coc3ccccc3c2=O)cc1.NS(=O)(=O)c1ccc(CCNCc2coc3ccccc3c2=O)cc1.[Zn+2]
InChIKey: HTFHSYLHGKXCRA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant against human carbonic anhydrase II
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 358.42, ALogP 1.77, HBA 5, HBD 2, PSA 102.4, QED 0.65
Compound (SMILES): Cc1ccc2occ(CNc3ccc(S(N)(=O)=O)cc3)c(=O)c2c1.Cc1ccc2occ(CNc3ccc(S(N)(=O)=O)cc3)c(=O)c2c1.Cl.Cl.[Zn+2]
InChIKey: FNVNDLWINXJGHI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant against human carbonic anhydrase II
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 344.39, ALogP 2.36, HBA 5, HBD 2, PSA 102.4, QED 0.76
Compound (SMILES): Cc1ccc2occ(CNCc3ccc(S(N)(=O)=O)cc3)c(=O)c2c1.Cc1ccc2occ(CNCc3ccc(S(N)(=O)=O)cc3)c(=O)c2c1.Cl.Cl.[Zn+2]
InChIKey: MAXAWUKCWMLMQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant against human carbonic anhydrase II
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 358.42, ALogP 2.04, HBA 5, HBD 2, PSA 102.4, QED 0.73
Compound (SMILES): Cc1ccc2occ(CNCCc3ccc(S(N)(=O)=O)cc3)c(=O)c2c1.Cc1ccc2occ(CNCCc3ccc(S(N)(=O)=O)cc3)c(=O)c2c1.Cl.Cl.[Zn+2]
InChIKey: FCQYCJKIMPOCTG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant against human carbonic anhydrase II
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 372.45, ALogP 2.08, HBA 5, HBD 2, PSA 102.4, QED 0.65
Compound (SMILES): C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O[C@@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)c(CCC(=O)O[C@@H]3O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]3O)c2C)NC1=O
InChIKey: SCJLWMXOOYZBTH-VVYCZZSLSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92887
Assay: TP_TRANSPORTER: inhibition of LTC4 uptake (LTC4: 0.05 uM) in HepG2 cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 936.92, ALogP -0.77, HBA 16, HBD 12, PSA 356.82, QED 0.09
Compound (SMILES): CC(=O)O[C@@H]1CC2C(C)(C)[C@H](O)C[C@H](O)[C@@]2(C)C2CC[C@]3(C)C(=CC(=O)O[C@@H]3c3ccoc3)[C@]21C
InChIKey: UWNQSONNONTGTF-LTZHBOCPSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Ki values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells
Measurement: Ki = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 486.61, ALogP 4.34, HBA 7, HBD 2, PSA 106.2, QED 0.6
Compound (SMILES): CC(C)c1ccc2c(c1O)CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3
InChIKey: KPXIBWGPZSPABK-FXAWDEMLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type AR in human PC3 cells assessed as suppression of DHT-induced receptor transcriptional activation after 24 hrs by PSA-luciferase reporter gene assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 312.41, ALogP 3.98, HBA 3, HBD 1, PSA 46.53, QED 0.8
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)C(C[C@@H](OC(C)=O)[C@]3(C)C4=CC(=O)O[C@H](c5ccoc5)[C@@]4(C)CCC23)C1(C)C
InChIKey: HNFPPWVGLWDXQQ-JXSKQKFNSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Ki values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 512.64, ALogP 5.94, HBA 7, HBD 0, PSA 92.04, QED 0.37
Compound (SMILES): COC(=O)C[C@H]1C2(C)CC34OC5(C)O[C@@]6([C@H](OC)C(OC(=O)C(C)C)[C@]7(C)C(/C(=C(/OC)C(C)C)C(=O)O[C@H]7c7ccoc7)[C@@]6(O5)[C@H](OC)[C@@]3(OC)C2OC(C)=O)[C@]14C
InChIKey: UXEQRVDJXHNPFC-YZWLQPDGSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Ki values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 830.92, ALogP 4.57, HBA 16, HBD 0, PSA 182.95, QED 0.13
Compound (SMILES): CCC(C)C(=O)O[C@@H]1C[C@@]2(C)[C@H](c3ccoc3)OC(=O)CC23OC2(C)O[C@]14[C@]1(C)[C@@H](CC(=O)OC)C5(C)CC1(O)[C@](O)(C5OC(=O)C1(C)OC1C)[C@@H](OC(C)=O)[C@]34O2
InChIKey: HPSILLNWMJOWNM-UJMOMDHXSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Ki values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 816.85, ALogP 2.71, HBA 17, HBD 2, PSA 225.32, QED 0.21
Compound (SMILES): Oc1ccc2c3c1OC1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314
InChIKey: NETZHAKZCGBWSS-XDWDPSITSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: null: The Ki (binding affinity) for u opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal of Med. Chem. 2012, p 3878), which is incorporated herein in its entirety. Briefly, membrane protein from CHO (Chinese Hamster Ovarian) cells that stably expressed the cloned human u opioid receptor were incubated with 12 different concentrations of the compound set forth herein in the presence of 0.25 nM [3H]DAMGO (see Tiberi et al., Can. J. Physiol. Pharmacol. 1988, Vol. 66, p 1368, which is incorporated by reference herein in its entirety) in a final volume of 1 mL of 50 mM Tris-HCl, pH 7.5 at 25° C. Incubation times of 60 min were used for [3H]DAMGO (see Gulati et al., Life Sci. 1990, Vol. 47, p 159, which is incorporated by reference herein in its entirety). Nonspecific binding was measured by inclusion of 10 uM naloxone. The binding was terminated by filtering the samples through Schleicher & Schuell No. 32 glass fiber.
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 357.45, ALogP 1.71, HBA 5, HBD 3, PSA 73.16, QED 0.75
Compound (SMILES): COC(=O)C[C@H]1C2(C)CC34OC5(C)O[C@@]6([C@H](OC(C)=O)C(OC(C)=O)[C@]7(C)C(/C(=C(/O)C(C)C)C(=O)O[C@H]7c7ccoc7)[C@@]6(O5)[C@H](OC(C)=O)[C@@]3(O)C2OC(=O)C(C)C)[C@]14C
InChIKey: KVAGRMDUXLYLAZ-ZGZXWHTRSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Ki values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 858.89, ALogP 3.67, HBA 18, HBD 2, PSA 239.09, QED 0.16
Compound (SMILES): CC(=O)O[C@@H]1C[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]32[C@]2(C)C(=O)C(O)=C3C(C)(C)C(=O)C=C[C@]3(C)C12
InChIKey: AJTULIWKBMDPCJ-IYGCLJFQSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Ki values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: Ki = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 480.56, ALogP 4.43, HBA 7, HBD 1, PSA 106.34, QED 0.49
Compound (SMILES): CC(=O)Oc1c2c(c(CC=C(C)C)c3c1C(=O)C1=C[C@@H]4CC5C(C)(C)OC(C/C=C(\C)C(=O)O)(C4=O)[C@@]15O3)OC(C)(CCC=C(C)C)C=C2
InChIKey: REDMIYQFNIRTDF-AKZXAPPFSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Ki values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: Ki = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 670.8, ALogP 7.46, HBA 8, HBD 1, PSA 125.43, QED 0.12