lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(Nc2[nH]c3ccccc3c3nc(-c4ccccc4)nc2-3)cc1
InChIKey: YGHGENGJGPQBRJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CPX from adenosine A1 receptor of calf brain cortical membrane
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 336.4, ALogP 5.47, HBA 3, HBD 2, PSA 53.6, QED 0.46
Compound (SMILES): Nc1[nH]c2ccccc2c2nc(-c3ccccc3)nc1-2
InChIKey: AAGHBOZWUJXDTQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CPX from adenosine A1 receptor of calf brain cortical membrane
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 260.3, ALogP 3.31, HBA 3, HBD 2, PSA 67.59, QED 0.55
Compound (SMILES): c1ccc2c3nc(C4CCCC4)nc-3c(NC3CCCC3)[nH]c2c1
InChIKey: UUZKKLNSNBKGBB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CPX from adenosine A1 receptor of calf brain cortical membrane
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 320.44, ALogP 5.07, HBA 3, HBD 2, PSA 53.6, QED 0.71
Compound (SMILES): Nc1[nH]c2ccccc2c2nc(C3CCCC3)nc1-2
InChIKey: FHFGUUBXBZXJFN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CPX from adenosine A1 receptor of calf brain cortical membrane
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 252.32, ALogP 3.3, HBA 3, HBD 2, PSA 67.59, QED 0.7
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](C)C(=O)NO)c1ccccc1
InChIKey: OFCWIPGKPUJTDP-CFVMTHIKSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Activity against deletion mutant of MT1-MMP lacking the transmembrane domain (deltaMT1)
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 349.43, ALogP 1.39, HBA 4, HBD 4, PSA 107.53, QED 0.42
Compound (SMILES): Cn1c2c(c3cc(O)ccc31)CCCCC2
InChIKey: BAHOYABULMMMHV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory concentration against 5-lipoxygenase from isolated rabbit granulocytes
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 215.3, ALogP 3.15, HBA 2, HBD 1, PSA 25.16, QED 0.67
Compound (SMILES): Cc1ccc(C2C[C@H]3CCC(C2CCCO)N3C)cc1
InChIKey: RJBUUKNHIIPGLM-VGZZGSPPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Affinity for dopamine transporter was assessed by the ability to displace [3H]WIN-35428 from rat caudate-putamen tissue
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 273.42, ALogP 3.33, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): O=C(O)c1cnccn1
InChIKey: NIPZZXUFJPQHNH-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 124.1, ALogP 0.17, HBA 3, HBD 1, PSA 63.08, QED 0.58
Compound (SMILES): Nc1ccnc2c1ncn2[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: ONFNKNFUXUXOOU-IALJFVCMSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Tested for inhibitory concentration against S-adenosyl-homocysteine hydrolase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 264.29, ALogP -0.71, HBA 7, HBD 4, PSA 117.42, QED 0.57
Compound (SMILES): COc1ccc(CN2C[C@H](C(=O)NO)NC2=O)cc1
InChIKey: BCBPGVLRMIXMDN-SNVBAGLBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 265.27, ALogP 0.09, HBA 4, HBD 3, PSA 90.9, QED 0.53
Compound (SMILES): O=C(NO)[C@H]1CN(Cc2cccc(Oc3ccc(F)cc3)c2)C(=O)N1
InChIKey: XYJDYCVPZSFGLI-OAHLLOKOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.33, ALogP 2.02, HBA 4, HBD 3, PSA 90.9, QED 0.57
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3cccnc3s2)c(=O)c2ccccc12
InChIKey: ALGOKUNLOGYVHW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 352.38, ALogP 2.08, HBA 7, HBD 1, PSA 97.97, QED 0.6
Compound (SMILES): COc1cc(OC)c2sc(Cn3nc(CC(=O)O)c4ccccc4c3=O)nc2c1
InChIKey: PXPRYTKMANVQTH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 411.44, ALogP 2.7, HBA 8, HBD 1, PSA 103.54, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](S)c1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: XPWSZFKOKLYBED-DSYPUSFNSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity was tested against neutral endopeptidase
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 444.55, ALogP 2.71, HBA 5, HBD 5, PSA 115.73, QED 0.36
Compound (SMILES): CC(Cc1cccc2ccccc12)NCCCc1ccccc1
InChIKey: ZQVJZKCHKXLAIC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]DTG binding to Sigma opioid receptor
Measurement: Ki = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 303.45, ALogP 4.99, HBA 1, HBD 1, PSA 12.03, QED 0.61
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: RSOTYFJSSMXNOM-ACRUOGEOSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity was tested against neutral endopeptidase
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 458.58, ALogP 2.58, HBA 5, HBD 5, PSA 115.73, QED 0.33
Compound (SMILES): COCCOCO[C@H](NC(=O)C(F)(F)C(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C
InChIKey: BXZURNHJQXYOGE-OREWIGCKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity was determined against HIV-1 protease.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 741.83, ALogP 5.18, HBA 9, HBD 3, PSA 150.52, QED 0.07
Compound (SMILES): Oc1nc2cc(C#CCN3CCC(Cc4ccc(F)cc4)CC3)ccc2[nH]1
InChIKey: PNSPSQVGHSAHIY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Concentration required for 50% Inhibition of responses at cloned NR1A/2A NMDA expressed in Xenopus oocytes
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 363.44, ALogP 3.71, HBA 3, HBD 2, PSA 52.15, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N1)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: RWOANWRJDINCAV-MIQZKGAQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity to Opioid receptor kappa 1 by competitive inhibition of radioligand [3H]diprenorphine using cloned receptors transiently expressed on CHO cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1574.86
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](N)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: IJNUNIRFWZVQTK-RAIDLXLHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity to Opioid receptor kappa 1 by competitive inhibition of radioligand [3H]diprenorphine using cloned receptors transiently expressed on CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1578.85
Compound (SMILES): CC(C)[C@H](COCc1ccccc1)NC(=O)C(F)(F)[C@@H](O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: BBDCUBZBXMHMPT-CZOQLUTRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity was determined against HIV-1 protease.
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 759.89, ALogP 6.6, HBA 7, HBD 4, PSA 135.22, QED 0.08
Compound (SMILES): COc1cccc2sc(Cn3nc(CC(=O)O)c4ccccc4c3=O)nc12
InChIKey: PYBRUIGJEUJNOB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 381.41, ALogP 2.69, HBA 7, HBD 1, PSA 94.31, QED 0.57
Compound (SMILES): CN(CCCc1ccc2ccccc2c1)CCCc1ccc2ccccc2c1
InChIKey: UNTYIMKNHQYYOV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]pentazocine as radioligand
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 367.54, ALogP 6.49, HBA 1, HBD 0, PSA 3.24, QED 0.34
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3ccccc3s2)c(=O)c2cc(Cl)c(Cl)cc12
InChIKey: GWNOORQNOJDGSH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 420.28, ALogP 3.99, HBA 6, HBD 1, PSA 85.08, QED 0.54
Compound (SMILES): CC(Cc1ccc2ccccc2c1)NCCCc1ccccc1
InChIKey: QHLJHFBANMLCGX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]DTG binding to Sigma opioid receptor
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 303.45, ALogP 4.99, HBA 1, HBD 1, PSA 12.03, QED 0.61
Compound (SMILES): C[C@H](Cc1ccccc1)NCCCCCc1ccccc1
InChIKey: HJSNGVRGYKYSOZ-GOSISDBHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]pentazocine as radioligand
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 281.44, ALogP 4.62, HBA 1, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): Oc1nc2cc(C#CCN3CCC(O)(Cc4ccc(F)cc4)CC3)ccc2[nH]1
InChIKey: UORACTXCIWIDCR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Concentration required for 50% Inhibition of responses at cloned NR1A/2A NMDA expressed in Xenopus oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.44, ALogP 2.83, HBA 4, HBD 3, PSA 72.38, QED 0.61
Compound (SMILES): Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1C)OCO2
InChIKey: ZKAHRYLIFLDFJH-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 434.5, ALogP 3.62, HBA 8, HBD 1, PSA 107.73, QED 0.59
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2cc3c(cc2C#N)OCO3)c1Cl
InChIKey: SFHTYTXFJBCUIC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 466.88, ALogP 3.35, HBA 9, HBD 2, PSA 143.55, QED 0.58
Compound (SMILES): CSCCC(NC(Cc1ccccc1)NP(=O)([O-])CNC(C)=O)C(=O)O.[Na+]
InChIKey: XMOKHBOOXVKHTC-UHFFFAOYSA-M
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Binding affinity towards enkephalinase (metalloendopeptidase, E.C.3.4.24.11) of rat kidney
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 403.44, ALogP 1.22, HBA 5, HBD 5, PSA 127.76, QED 0.26
Compound (SMILES): COc1ccc2sc(Cn3nc(CC(=O)O)c4ccccc4c3=O)nc2c1
InChIKey: DLZBAQHHNKCANC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 381.41, ALogP 2.69, HBA 7, HBD 1, PSA 94.31, QED 0.57
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3s2)c(=O)c2ccccc12
InChIKey: PQTRZKFVZIHTER-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 487.38, ALogP 4.72, HBA 6, HBD 1, PSA 85.08, QED 0.42
Compound (SMILES): CCNC1CC(=O)N([C@H]2CC3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)C1=O
InChIKey: WQYLWNQAMGCVOP-ZIJMMUQSSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of binding of [3H]oxytocin to rat uterine oxytocin receptor
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 527.73, ALogP 3.23, HBA 5, HBD 1, PSA 86.79, QED 0.57
Compound (SMILES): CC(C)CC(NC(Cc1ccccc1)NP(=O)([O-])CNC(=O)Cc1ccccc1)C(=O)O.[Na+]
InChIKey: QUNIYLQGZLXIBE-UHFFFAOYSA-M
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Binding affinity towards enkephalinase (metalloendopeptidase, E.C.3.4.24.11) of rat kidney
Measurement: Ki = 80200 nM (pChEMBL 4.099999904632568)
Descriptors: MW 461.5, ALogP 2.74, HBA 4, HBD 5, PSA 127.76, QED 0.23
Compound (SMILES): CC(C)CC(NC(=O)C(Cc1ccccc1)NP(C)([O-])=S)C(=O)[O-].[Na+].[Na+]
InChIKey: PRQBLPIBSXCREE-UHFFFAOYSA-L
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Binding affinity towards enkephalinase (metalloendopeptidase, E.C.3.4.24.11) of human
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 372.43, ALogP 1.73, HBA 3, HBD 4, PSA 98.66, QED 0.49
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)C(C)(C)C
InChIKey: LPZWIAVKYXCHGC-NVXWUHKLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Ability to inhibit the matrix metalloprotease-2 by method of Knight et al using the fluorogenic peptide substrate.
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 377.49, ALogP 1.8, HBA 4, HBD 4, PSA 107.53, QED 0.39
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Cc2ccc3c(c2)OCO3)c1Cl
InChIKey: GQABMKHWSKPQNS-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory concentration was determined against selective Endothelin A receptor
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 440.89, ALogP 3.65, HBA 8, HBD 1, PSA 107.73, QED 0.58
Compound (SMILES): CC(=O)c1cc2c(cc1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2
InChIKey: RKTQDYUICJAAKQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 483.91, ALogP 3.68, HBA 9, HBD 2, PSA 136.83, QED 0.51
Compound (SMILES): Cc1cc(C)c(CC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C)c1O
InChIKey: YHVRYVBITHJKNK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory concentration was determined against selective Endothelin A receptor
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 454.96, ALogP 4.55, HBA 7, HBD 2, PSA 109.5, QED 0.53
Compound (SMILES): NCCCCCC1CCCCC1
InChIKey: NWSIGFMBFFIKJX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]pentazocine as radioligand
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 169.31, ALogP 3.09, HBA 1, HBD 1, PSA 26.02, QED 0.63
Compound (SMILES): c1ccc(CCNCCN2CCCC2)cc1
InChIKey: GIFMTTHSVHBWDY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]pentazocine as radioligand
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 218.34, ALogP 1.91, HBA 2, HBD 1, PSA 15.27, QED 0.73
Compound (SMILES): COc1ccc2c(=O)n(Cc3nc4ccccc4s3)nc(CC(=O)O)c2c1
InChIKey: GAABTUJRXYWNFC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 381.41, ALogP 2.69, HBA 7, HBD 1, PSA 94.31, QED 0.57
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)CCSC)[C@H](C)CC)C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](CCC(=O)O)C(=O)O
InChIKey: WAIOFTJYOHPFQF-RYKFDJPVSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Competitive inhibition constant against Human neutrophil elastase using the reporter substrate MeO-AAPV-pNa
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 1474.81
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)CCSC)[C@H](C)CC)C(=O)O
InChIKey: KJFRMCLZOYOQQE-MODXBNNYSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Peptide was tested for inhibition constant for competitive inhibition using Suc-AAPA-pNa and Pancreatic elastase
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 1151.46
Compound (SMILES): Cc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C(=O)C(C)C)c1
InChIKey: JWNRJKYXYXPAQY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory concentration was determined against selective Endothelin A receptor
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 496.01, ALogP 5.21, HBA 7, HBD 2, PSA 118.37, QED 0.43
Compound (SMILES): CC(=O)c1cc(C)cc(C)c1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl
InChIKey: YFJUSGDKCDQMNE-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory concentration was determined against selective Endothelin A receptor
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 467.96, ALogP 4.57, HBA 7, HBD 2, PSA 118.37, QED 0.51
Compound (SMILES): CCc1cc(C)cc(C)c1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl
InChIKey: BEMRZVZLUSXULH-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory concentration was determined against selective Endothelin A receptor
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 453.97, ALogP 4.93, HBA 6, HBD 2, PSA 101.3, QED 0.55
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](C)C(=O)NO)C1CCCCC1
InChIKey: RHWGGEKVTPKRQW-CFVMTHIKSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Activity against deletion mutant of MT1-MMP lacking the transmembrane domain (deltaMT1)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 355.48, ALogP 1.6, HBA 4, HBD 4, PSA 107.53, QED 0.39
Compound (SMILES): Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2
InChIKey: PHWXUGHIIBDVKD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity towards Endothelin A receptor
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 454.91, ALogP 3.96, HBA 8, HBD 1, PSA 107.73, QED 0.56
Compound (SMILES): Oc1nc2cc(C#CCN3CCC(Cc4cccc(F)c4)CC3)ccc2[nH]1
InChIKey: MIIJMODVRMTWJP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Concentration required for 50% Inhibition of responses at cloned NR1A/2A NMDA expressed in Xenopus oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.44, ALogP 3.71, HBA 3, HBD 2, PSA 52.15, QED 0.7
Compound (SMILES): Cc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C)c1
InChIKey: VMRGBLIETYGKNV-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]ET-1 from Endothelin A receptor
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 439.95, ALogP 4.68, HBA 6, HBD 2, PSA 101.3, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)cc1
InChIKey: LONCVVCONRXSBM-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 411.89, ALogP 4.06, HBA 6, HBD 2, PSA 101.3, QED 0.66
Compound (SMILES): Cc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2noc(C)c2Cl)c(C)c1CC#N
InChIKey: FBGBBRHEZOFDIS-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory concentration was determined against selective Endothelin A receptor
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 478.98, ALogP 4.74, HBA 7, HBD 2, PSA 125.09, QED 0.53
Compound (SMILES): CNC(=O)[C@H](Cc1cccc2c1CCCC2)NC(=O)[C@H](CC(C)C)[C@H](C)C(=O)NO
InChIKey: OBJBBLBMOOBABD-BEVDRBHNSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Activity against deletion mutant of MT1-MMP lacking the transmembrane domain (deltaMT1)
Measurement: IC50 = 2.08 nM (pChEMBL 8.680000305175781)
Descriptors: MW 417.55, ALogP 2.14, HBA 4, HBD 4, PSA 107.53, QED 0.36
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc1cccs1)C(=O)NO
InChIKey: XFILPEOLDIKJHX-QYZOEREBSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Activity against deletion mutant of MT1-MMP lacking the transmembrane domain (deltaMT1)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 477.65, ALogP 3.1, HBA 6, HBD 4, PSA 107.53, QED 0.21
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C
InChIKey: OCSMOTCMPXTDND-OUAUKWLOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of full length human recombinant MMP1 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 331.41, ALogP -0.21, HBA 5, HBD 5, PSA 127.76, QED 0.33
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)C[C@H](O)C1=O)C2
InChIKey: WQSZIJNHVPYRCY-ZLBHQKHFSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of binding of [3H]oxytocin to rat uterine oxytocin receptor
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 500.66, ALogP 2.61, HBA 5, HBD 1, PSA 94.99, QED 0.64
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)cc(Cl)c3s2)c(=O)c2ccccc12
InChIKey: AWQFTXYEAHGHKI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 453.83, ALogP 4.35, HBA 6, HBD 1, PSA 85.08, QED 0.5
Compound (SMILES): Cc1nnc2n1-c1sc(C#CCn3ncc4ccccc43)cc1C(c1ccccc1Cl)=NC2
InChIKey: PDZXTRAXZJXJIC-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 468.97, ALogP 5.04, HBA 7, HBD 0, PSA 60.89, QED 0.34
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)C(C)C
InChIKey: ONJBMYIEKPLUOX-WBVHZDCISA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Activity against deletion mutant of MT1-MMP lacking the transmembrane domain (deltaMT1)
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 363.46, ALogP 1.41, HBA 4, HBD 4, PSA 107.53, QED 0.37
Compound (SMILES): C=CCN1CCc2nc(N)sc2CC1
InChIKey: DHSSDEDRBUKTQY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]iodosupride from human recombinant dopamine D2S receptor expressed in CHO cells incubated for 30 mins by competitive radioligand binding analysis
Measurement: Ki = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 209.32, ALogP 1.31, HBA 4, HBD 1, PSA 42.15, QED 0.75
Compound (SMILES): CCN(CC)CCCNc1nccc2c(C)c3[nH]c4ccc(OC)cc4c3cc12
InChIKey: PQKRMMHNSGWERE-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against c-Kit wild type expressed in recombinant baculovirus
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 390.53, ALogP 5.33, HBA 4, HBD 2, PSA 53.18, QED 0.4
Compound (SMILES): CCN(CC)CCCNc1nccc2c(C)c3[nH]c4ccc(O)cc4c3c(C)c12
InChIKey: CPRASSMXAHKLHY-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against c-Kit wild type expressed in recombinant baculovirus
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 390.53, ALogP 5.34, HBA 4, HBD 3, PSA 64.18, QED 0.37
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)c1ccccc1
InChIKey: YPHZFHQBHSELGO-QUCCMNQESA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Activity against deletion mutant of MT1-MMP lacking the transmembrane domain (deltaMT1)
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 397.48, ALogP 2.12, HBA 4, HBD 4, PSA 107.53, QED 0.36
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)C[C@H](N)C1=O)C2
InChIKey: HZOFQKPYJBCUGC-ZLBHQKHFSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of binding of [3H]oxytocin to rat uterine oxytocin receptor
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 499.68, ALogP 2.58, HBA 5, HBD 1, PSA 100.78, QED 0.64
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)cc(F)c3s2)c(=O)c2ccccc12
InChIKey: OUVWKDIWVGTHPR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 437.37, ALogP 3.84, HBA 6, HBD 1, PSA 85.08, QED 0.49
Compound (SMILES): COc1ccc2c(CC(=O)O)nn(Cc3nc4ccccc4s3)c(=O)c2c1
InChIKey: CJXQYMBSOGRKNU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 381.41, ALogP 2.69, HBA 7, HBD 1, PSA 94.31, QED 0.57
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: NITYDPDXAAFEIT-DYVFJYSZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Evaluated for inhibitory activity against Human fibroblast collagenase (HFC)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 388.47, ALogP 1.5, HBA 4, HBD 5, PSA 123.32, QED 0.33
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCc1ccccc1)CC(=O)NO)c1ccccc1
InChIKey: KEPYRBFIGNMAQF-MJGOQNOKSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Activity against deletion mutant of MT1-MMP lacking the transmembrane domain (deltaMT1)
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 383.45, ALogP 1.73, HBA 4, HBD 4, PSA 107.53, QED 0.39
Compound (SMILES): O=C1C2C=Nc3ccccc3C2=NN1c1ccc(Cl)cc1
InChIKey: XJMIBNLJFYSGAR-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Binding affinity to GABAA alpha-1-beta-2-gamma-2 receptor
Measurement: Kd = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 295.73, ALogP 3.42, HBA 3, HBD 0, PSA 45.03, QED 0.79
Compound (SMILES): CC(C)[C@H](COCc1ccccc1)NC(=O)C(F)(F)[C@H](O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: BBDCUBZBXMHMPT-ZDHJDJBGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity was determined against HIV-1 protease.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 759.89, ALogP 6.6, HBA 7, HBD 4, PSA 135.22, QED 0.08
Compound (SMILES): CCCCCCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)NC)c1ccccc1
InChIKey: GJLVFYXHGPXLCC-QUCCMNQESA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Activity against deletion mutant of MT1-MMP lacking the transmembrane domain (deltaMT1)
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 405.54, ALogP 3.24, HBA 4, HBD 4, PSA 107.53, QED 0.22
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@@H](CC(=O)NO)CC(C)C)C1CCCCC1
InChIKey: YOZKFIDLBXLPFF-HIFRSBDPSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Activity against deletion mutant of MT1-MMP lacking the transmembrane domain (deltaMT1)
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 341.45, ALogP 1.36, HBA 4, HBD 4, PSA 107.53, QED 0.39
Compound (SMILES): C[C@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)NC(CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: HROVOZHEIWFNCR-XVWGVMGSSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to p60 src SH2 domain.
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 574.53, ALogP 1.38, HBA 6, HBD 7, PSA 221.14, QED 0.14
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)CC(NCCO)C1=O)C2
InChIKey: YVPLEKKFJVTDEX-ZIJMMUQSSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of binding of [3H]oxytocin to rat uterine oxytocin receptor
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 543.73, ALogP 2.2, HBA 6, HBD 2, PSA 107.02, QED 0.51
Compound (SMILES): Cc1ccc2c(=O)n(Cc3nc4ccccc4s3)nc(CC(=O)O)c2c1
InChIKey: JPPGUHDVKJCXQI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 365.41, ALogP 2.99, HBA 6, HBD 1, PSA 85.08, QED 0.6
Compound (SMILES): CN(CCCCCc1ccccc1)CCCc1ccccc1
InChIKey: SFQDRARITKKUSW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]pentazocine as radioligand
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 295.47, ALogP 4.96, HBA 1, HBD 0, PSA 3.24, QED 0.56
Compound (SMILES): c1ccc(CCCCCNCCCc2ccccc2)cc1
InChIKey: AJSIQCIDDUBUCR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]pentazocine as radioligand
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 281.44, ALogP 4.62, HBA 1, HBD 1, PSA 12.03, QED 0.63
Compound (SMILES): CN(CCCCCc1ccccc1)CCc1ccccc1
InChIKey: VQMJJSGEAGSUQO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]pentazocine as radioligand
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 281.44, ALogP 4.57, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O)CCCNC1=O
InChIKey: PCNNSTOCKCFRQQ-AXGUWQFGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity to Opioid receptor kappa 1 by competitive inhibition of radioligand [3H]diprenorphine using cloned receptors transiently expressed on CHO cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1502.83
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O)CCNC1=O
InChIKey: ATJBGHAJWAUIGB-HUCZMNRHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity to Opioid receptor kappa 1 by competitive inhibition of radioligand [3H]diprenorphine using cloned receptors transiently expressed on CHO cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1488.8
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O)CNC1=O
InChIKey: HVGDKOWJKJGQMG-QUHQWUQPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity to Opioid receptor kappa 1 by competitive inhibition of radioligand [3H]diprenorphine using cloned receptors transiently expressed on CHO cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 1474.77
Compound (SMILES): NC(=O)c1cnccn1
InChIKey: IPEHBUMCGVEMRF-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 123.11, ALogP -0.42, HBA 3, HBD 1, PSA 68.87, QED 0.55
Compound (SMILES): c1ccc(CCCCCNCCc2ccccc2)cc1
InChIKey: VEGXCFVNNCQPNX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]pentazocine as radioligand
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 267.42, ALogP 4.23, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): C[C@H](NC(=O)[C@@H](S)CCc1ccccc1)C(=O)N1CCCC1C(=O)O
InChIKey: HYYWWTBQBYRRBU-JDLVMGNASA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity was tested against neutral endopeptidase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 364.47, ALogP 1.5, HBA 4, HBD 3, PSA 86.71, QED 0.64
Compound (SMILES): NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(OP(=O)(O)O)cc1
InChIKey: TVSUMVKHPALSSC-LBAQZLPGSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to p60 src SH2 domain.
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 560.5, ALogP 1.13, HBA 6, HBD 7, PSA 221.14, QED 0.14
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)NC(CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: FRCPNFZSVUQSPK-KXNJDZORSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to p60 src SH2 domain.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 617.55, ALogP 0.25, HBA 7, HBD 8, PSA 250.24, QED 0.11
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)CC(NCC(=O)O)C1=O)C2
InChIKey: HFVIDAPKPRNJMA-XZYVEEPOSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of binding of [3H]oxytocin to rat uterine oxytocin receptor
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 557.71, ALogP 2.29, HBA 6, HBD 2, PSA 124.09, QED 0.49
Compound (SMILES): O=C1C2C=Nc3ccccc3C2=NN1c1ccccc1
InChIKey: QUUNMICPMYIHFS-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Binding affinity to GABAA alpha-1-beta-2-gamma-2 receptor
Measurement: Kd = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 261.28, ALogP 2.77, HBA 3, HBD 0, PSA 45.03, QED 0.78
Compound (SMILES): C[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N1CCCC1
InChIKey: SUMJIRWVRLNWLA-JSGCOSHPSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity was tested against neutral endopeptidase
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 306.43, ALogP 1.65, HBA 3, HBD 2, PSA 49.41, QED 0.81
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](S)c1ccccc1)C(=O)N1CCCC1C(=O)O
InChIKey: JHCMKBIVEGOTFQ-YWQJXVSHSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity was tested against neutral endopeptidase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 378.49, ALogP 2.26, HBA 4, HBD 3, PSA 86.71, QED 0.64
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N1CCCC1C(=O)O
InChIKey: BZKIFDAXWHHTOV-VSTJFYFISA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity was tested against neutral endopeptidase
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 392.52, ALogP 2.13, HBA 4, HBD 3, PSA 86.71, QED 0.59
Compound (SMILES): O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](S)CCc1ccccc1
InChIKey: HOCLSNFCNBRARL-SDHOMARFSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity was tested against neutral endopeptidase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 506.62, ALogP 3.16, HBA 5, HBD 5, PSA 115.73, QED 0.24
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N1CCCC1C(=O)O
InChIKey: BNGRDHDSJCPWEL-YVZMLIKISA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity was tested against neutral endopeptidase
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 378.49, ALogP 1.74, HBA 4, HBD 3, PSA 86.71, QED 0.63
Compound (SMILES): CC(C)(NC(=O)[C@@H](S)CCc1ccccc1)C(=O)N1CCCC1C(=O)O
InChIKey: CHSCJXNVJAAEBR-LOACHALJSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity was tested against neutral endopeptidase
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 378.49, ALogP 1.89, HBA 4, HBD 3, PSA 86.71, QED 0.63
Compound (SMILES): CN(CCCCCc1ccccc1)Cc1ccccc1
InChIKey: IADZHQIILDQUCH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]pentazocine as radioligand
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 267.42, ALogP 4.53, HBA 1, HBD 0, PSA 3.24, QED 0.64
Compound (SMILES): c1ccc(CCCCCNCc2ccccc2)cc1
InChIKey: SHLQXYASXAHMIS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]pentazocine as radioligand
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 253.39, ALogP 4.19, HBA 1, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): c1ccc(CCCCNCCc2ccccc2)cc1
InChIKey: HMGFNEMDDFFJES-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing 1A/2A NMDA receptor subtype
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 253.39, ALogP 3.84, HBA 1, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): CC(C)[C@@H](COCc1ccccc1)NC(=O)C(F)(F)C(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: ULXLHMVSQUDJFT-UUZATUSFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity was determined against HIV-1 protease.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 757.88, ALogP 6.81, HBA 7, HBD 3, PSA 132.06, QED 0.08
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(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=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)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: GBWRFRNRTHKYGC-WMMJVZBNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity to Opioid receptor kappa 1 by competitive inhibition of radioligand [3H]diprenorphine using cloned receptors transiently expressed on CHO cells
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1605.91
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N1)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: SXKHDZYFPQAXJB-FIKYEUOGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity to Opioid receptor kappa 1 by competitive inhibition of radioligand [3H]diprenorphine using cloned receptors transiently expressed on CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1588.89
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N1)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: HQGLMUPOASCLOC-GAFYAZJLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity to Opioid receptor kappa 1 by competitive inhibition of radioligand [3H]diprenorphine using cloned receptors transiently expressed on CHO cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1560.83
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](S)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: MTKHCWOAKCMHFF-ZCPGHIKRSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity was tested against neutral endopeptidase
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 410.54, ALogP 1.99, HBA 5, HBD 5, PSA 115.73, QED 0.38
Compound (SMILES): Cc1cccc2c(CC(=O)O)nn(Cc3nc4ccccc4s3)c(=O)c12
InChIKey: WOXIJHKGPIBWIU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 365.41, ALogP 2.99, HBA 6, HBD 1, PSA 85.08, QED 0.6
Compound (SMILES): C[C@H](Cc1ccccc1)N(C)CCc1ccccc1
InChIKey: GQJHAVHSZPQZHD-MRXNPFEDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]pentazocine as radioligand
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 253.39, ALogP 3.79, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): c1ccc(CCCCCCCNCc2ccccc2)cc1
InChIKey: VCUXINPZERVGTO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]pentazocine as radioligand
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 281.44, ALogP 4.97, HBA 1, HBD 1, PSA 12.03, QED 0.61
Compound (SMILES): CO[C@H](NC(=O)C(F)(F)C(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C
InChIKey: DANCRRCGFMLOMO-CIXLBUCVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity was determined against HIV-1 protease.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 667.75, ALogP 5.19, HBA 7, HBD 3, PSA 132.06, QED 0.13
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)C(F)(F)C(=O)N[C@@H](COCc1ccccc1)c1ccccc1
InChIKey: CAMSKFMUHQYCNZ-YHASFJITSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity was determined against HIV-1 protease.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 791.89, ALogP 7.52, HBA 7, HBD 3, PSA 132.06, QED 0.07
Compound (SMILES): CC(C)CNC(=O)C(F)(F)C(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: WQQBFTMCYZQIDP-ZSXSBBPPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity was determined against HIV-1 protease.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 637.72, ALogP 5.22, HBA 6, HBD 3, PSA 122.83, QED 0.19
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: LHMNUSUGJQMNHO-ZEWNOJEFSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity was tested against neutral endopeptidase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 458.58, ALogP 2.58, HBA 5, HBD 5, PSA 115.73, QED 0.33
Compound (SMILES): c1ccc(CCCCCNCCCCc2ccccc2)cc1
InChIKey: MCHNAMHZOXSXOV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]pentazocine as radioligand
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 295.47, ALogP 5.01, HBA 1, HBD 1, PSA 12.03, QED 0.57
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](S)CCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: IJDRKLVIHFOAFT-ACRUOGEOSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity was tested against neutral endopeptidase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 458.58, ALogP 2.58, HBA 5, HBD 5, PSA 115.73, QED 0.33
Compound (SMILES): CC(c1ccccc1)[C@H](S)C(=O)N[C@H](C(=O)N1CCCC[C@H]1C(=O)O)C(C)C
InChIKey: YKQSSOWYIDRAAP-ZWBPCXSVSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity was tested against neutral endopeptidase
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 406.55, ALogP 2.7, HBA 4, HBD 3, PSA 86.71, QED 0.61