lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCCCCNC1CCCC(P(=O)(O)O)C1
InChIKey: GFAWKWDBAGVYFO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 3 expressed on CHO cell membranes
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 375.53, ALogP 5.77, HBA 2, HBD 3, PSA 69.56, QED 0.25
Compound (SMILES): CCCCCCCCCCCCCCNC1CCCCC1CP(=O)(O)O
InChIKey: YNUQWTWRORYOFY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 3 expressed on CHO cell membranes
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 389.56, ALogP 6.01, HBA 2, HBD 3, PSA 69.56, QED 0.22
Compound (SMILES): CCCCCCCCCCCCCCNC1CCC(P(=O)(O)O)C1
InChIKey: MVIUMKOQNNKAJB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 3 expressed on CHO cell membranes
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 361.51, ALogP 5.38, HBA 2, HBD 3, PSA 69.56, QED 0.27
Compound (SMILES): CCCC(NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)N[C@H](C)CC
InChIKey: QUYMXKYHCFJIIB-SANRFLFRSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Binding affinity towards human kallikrein
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 695.91, ALogP 3.08, HBA 8, HBD 4, PSA 179.56, QED 0.21
Compound (SMILES): CCCC(NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: HXTMIBPLBAXENS-MZLWHXCWSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Binding affinity towards human kallikrein
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 743.95, ALogP 4.04, HBA 8, HBD 4, PSA 179.56, QED 0.21
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)N1CC2CCCC2[C@H]1C(=O)NC(CC(F)F)C(=O)C(=O)NC1CC1
InChIKey: QPYZXCRQKIZTNC-BZYZTYLLSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Binding affinity towards human kallikrein
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 701.82, ALogP 2.3, HBA 8, HBD 4, PSA 179.56, QED 0.23
Compound (SMILES): Clc1cc(I)cc(Cl)c1N=C1NCCN1
InChIKey: HSRPTPAPMBHRRJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 355.99, ALogP 2.78, HBA 1, HBD 2, PSA 36.42, QED 0.76
Compound (SMILES): CCCCCCCCCc1ccc(CN[C@H]2CCC[C@H](P(=O)(O)O)C2)cc1
InChIKey: HMJKTOOFFPXTGY-VXKWHMMOSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 3 expressed on CHO cell membranes
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 395.52, ALogP 5.56, HBA 2, HBD 3, PSA 69.56, QED 0.32
Compound (SMILES): N#Cc1cc(O)cc2cc(-c3ccc(O)cc3)oc12
InChIKey: GGEKOZPXKBYLNK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human Estrogen receptor alpha
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 251.24, ALogP 3.38, HBA 4, HBD 2, PSA 77.39, QED 0.69
Compound (SMILES): CCC[S+]([O-])CCCN(CC)CC(O)COc1ccc(C#N)cc1
InChIKey: ZMHOBBKJBYLXFR-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 = 55750 nM (pChEMBL 4.25)
Descriptors: MW 352.5, ALogP 2.17, HBA 5, HBD 1, PSA 79.55, QED 0.58
Compound (SMILES): CCCCCCCCCCCCCC[C@H]1CC[C@H](CCP(=O)(O)O)N1
InChIKey: ODKLTWJRUVYDRU-VQTJNVASSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 3 expressed on CHO cell membranes
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 375.53, ALogP 5.77, HBA 2, HBD 3, PSA 69.56, QED 0.24
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3Cc4cccn4Cc4ccccc43)c(Cl)c2)n1
InChIKey: JXKQHDZUZGKDGO-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human V2 receptor transfected in LV2 cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 402.89, ALogP 4.84, HBA 4, HBD 0, PSA 43.06, QED 0.48
Compound (SMILES): CCCC1CCC(N2CCC(N3c4ccccc4CNS3(=O)=O)CC2)CC1
InChIKey: PEEUFKOCRYUIOD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [3H]diprenorphine binding to human Opioid receptor mu 1
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 391.58, ALogP 3.66, HBA 3, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): CC(C)CCC(C)N1CCC(N2c3ccccc3CNS2(=O)=O)CC1
InChIKey: WQTBSMORPCLWMI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [3H]diprenorphine binding to human Opioid receptor mu 1
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 365.54, ALogP 3.13, HBA 3, HBD 1, PSA 52.65, QED 0.87
Compound (SMILES): CCCC[C@H](NC(=O)OCC(C)(C)c1ccccc1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: NTPPZLBAUWCCNL-KNQAVFIVSA-N
Target: Pro-cathepsin H (SINGLE PROTEIN), Homo sapiens
UniProt: P09668
Assay: Inhibition of 50 uM L-Arg-beta-naphthalamide binding to human cathepsin H in fluorescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 438.57, ALogP 4.7, HBA 4, HBD 2, PSA 84.5, QED 0.5
Compound (SMILES): CCCCCCCCc1ccc2[nH]c(C(C)(N)COP(=O)(O)O)nc2c1.O=C(O)C(F)(F)F
InChIKey: CSBTYNHSZFCHDN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: In vitro binding affinity towards human Sphingosine 1-phosphate receptor 5 expressed in HEK293T cells was determined using [gamma-35S]-GTP as radioligand; partial agonist
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 383.43, ALogP 3.75, HBA 4, HBD 4, PSA 121.46, QED 0.35
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OCC2CCc3ccccc3O2)cc1
InChIKey: GWYIZWZVKYKMGF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin E receptor EP3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 455.51, ALogP 5.04, HBA 5, HBD 1, PSA 77.76, QED 0.44
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(Cc2ccccc2)CCCC1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: SDWWNTQOKXLYOZ-RDGATRHJSA-N
Target: Pro-cathepsin H (SINGLE PROTEIN), Homo sapiens
UniProt: P09668
Assay: Inhibition of 50 uM L-Arg-beta-naphthalamide binding to human cathepsin H in fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 478.63, ALogP 5.52, HBA 4, HBD 2, PSA 84.5, QED 0.39
Compound (SMILES): COC(=O)Cc1ccc(CNC(=O)[C@@H]2CSCN2C(=O)CC(N)Cc2ccccc2F)cc1.O=C(O)C(F)(F)F
InChIKey: UDCBIFNDJPEZAH-ANQAEFHNSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of Dipeptidylpeptidase VIII
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 473.57, ALogP 2.02, HBA 6, HBD 2, PSA 101.73, QED 0.54
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCN3CCCCC3)c3ccccc23)=C1Nc1ccccc1
InChIKey: JJIVXGZWNOKEDV-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibitory concentration against recombinant human Protein kinase C epsilon
Measurement: IC50 = 3425 nM (pChEMBL 5.460000038146973)
Descriptors: MW 428.54, ALogP 4, HBA 5, HBD 2, PSA 66.37, QED 0.56
Compound (SMILES): O=S1(=O)NCc2ccccc2N1C1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1
InChIKey: WTBKPINHUNGSOG-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]naltrindole binding to human Opioid receptor delta 1
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 463.6, ALogP 4.08, HBA 4, HBD 1, PSA 61.88, QED 0.6
Compound (SMILES): O=S1(=O)NCc2ccccc2N1C1CCN(C2CCC3CCCCC3C2)CC1
InChIKey: VCXLVYDBFSASMP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [3H]diprenorphine binding to human Opioid receptor mu 1
Measurement: Ki = 91.7 nM (pChEMBL 7.039999961853027)
Descriptors: MW 403.59, ALogP 3.66, HBA 3, HBD 1, PSA 52.65, QED 0.82
Compound (SMILES): CC(C)C1CCC(N2CCC(N3c4ccccc4CNS3(=O)=O)CC2)CC1
InChIKey: BRTLZXPFXVSRKG-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]naltrindole binding to human Opioid receptor delta 1
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 391.58, ALogP 3.52, HBA 3, HBD 1, PSA 52.65, QED 0.86
Compound (SMILES): CCCCCCCCCc1ccc(CN2CCC(P(=O)(O)O)C2)cc1
InChIKey: PRUUCTGBHIGGOH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 3 expressed on CHO cell membranes
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 367.47, ALogP 4.73, HBA 2, HBD 2, PSA 60.77, QED 0.44
Compound (SMILES): CCCCCCCCc1ccc2[nH]c([C@@H](N)[C@@H](C)OP(=O)(O)O)nc2c1.O=C(O)C(F)(F)F
InChIKey: PUXUQHNEUZXAGR-YNDBEVAQSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: In vitro binding affinity towards human Sphingosine 1-phosphate receptor 5 expressed in HEK293T cells was determined using [gamma-35S]-GTP as radioligand; partial agonist
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 383.43, ALogP 3.96, HBA 4, HBD 4, PSA 121.46, QED 0.34
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OCC2Oc3ccccc3O2)cc1
InChIKey: NGFCHDLVALKPTJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin E receptor EP3
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 443.46, ALogP 4.44, HBA 6, HBD 1, PSA 86.99, QED 0.47
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(Cc2ccccc2)CCC1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: KIBPLHFGSWCUTN-QPPBQGQZSA-N
Target: Pro-cathepsin H (SINGLE PROTEIN), Homo sapiens
UniProt: P09668
Assay: Inhibition of 50 uM L-Arg-beta-naphthalamide binding to human cathepsin H in fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 464.61, ALogP 5.13, HBA 4, HBD 2, PSA 84.5, QED 0.43
Compound (SMILES): CCCCCCCCCCCCCCC1CC(O)(P(C)(=O)O)CCN1
InChIKey: PMGFMZNAXWTMIY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 3 expressed on CHO cell membranes
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 375.53, ALogP 5.42, HBA 3, HBD 3, PSA 69.56, QED 0.28
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCN3CCCC3)c3ccccc23)=C1Nc1ccccc1
InChIKey: VAZATWWLIUPHOC-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibitory concentration against recombinant human Protein kinase C epsilon
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.51, ALogP 3.61, HBA 5, HBD 2, PSA 66.37, QED 0.58
Compound (SMILES): O=S1(=O)NCc2ccccc2N1C1CCN(C2Cc3ccccc3C2)CC1
InChIKey: SILNMLUBNWDOCT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [3H]diprenorphine binding to human Opioid receptor mu 1
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 383.52, ALogP 2.47, HBA 3, HBD 1, PSA 52.65, QED 0.87
Compound (SMILES): O=S1(=O)NCc2ccccc2N1C1CCN(C2CCc3ccccc3C2)CC1
InChIKey: WAYITSUZOXRFOB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]naltrindole binding to human Opioid receptor delta 1
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 397.54, ALogP 2.86, HBA 3, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C(N)C2CCCCC2)cc1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: PBTYXQJFOTYICC-NRLBSVEQSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of Dipeptidylpeptidase VIII
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 459.59, ALogP 2.69, HBA 5, HBD 3, PSA 121.96, QED 0.52
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OCC2Cc3ccccc3O2)cc1
InChIKey: PUNPVQHDYGWYHY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin E receptor EP3
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 441.48, ALogP 4.65, HBA 5, HBD 1, PSA 77.76, QED 0.47
Compound (SMILES): CCCC[C@H](NC(=O)OCC(C)(C)Cc1ccccc1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: NMXQSPUYSZKXOQ-OFNKIYASSA-N
Target: Pro-cathepsin H (SINGLE PROTEIN), Homo sapiens
UniProt: P09668
Assay: Inhibition of 50 uM L-Arg-beta-naphthalamide binding to human cathepsin H in fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 452.6, ALogP 4.99, HBA 4, HBD 2, PSA 84.5, QED 0.44
Compound (SMILES): NC(CC(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=O)O)cc1)Cc1ccc(F)c(F)c1.O=C(O)C(F)(F)F
InChIKey: GSVPLSGHPMZIOW-FWCANSBWSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of Dipeptidylpeptidase VIII
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.47, ALogP 2.23, HBA 4, HBD 3, PSA 112.73, QED 0.58
Compound (SMILES): NC(CC(=O)N1CSC[C@H]1C(=O)NCc1ccc(CC(=O)O)cc1)Cc1ccccc1F.O=C(O)C(F)(F)F
InChIKey: UVBMYUVYOQGJAF-PTTASYIOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of Quiescent cell prolyl dipeptidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 459.54, ALogP 1.93, HBA 5, HBD 3, PSA 112.73, QED 0.53
Compound (SMILES): CN1CCN(CCCn2cc(C3=C(Nc4ccccc4)C(=O)NC3=O)c3ccccc32)CC1
InChIKey: LSIQMRZYPCMSMW-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibitory concentration against recombinant human Protein kinase C epsilon
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.55, ALogP 2.76, HBA 6, HBD 2, PSA 69.61, QED 0.55
Compound (SMILES): O=S1(=O)NCc2ccccc2N1C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: NDZSAXNYUWXFLL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [3H]diprenorphine binding to human Opioid receptor mu 1
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 461.63, ALogP 4.53, HBA 3, HBD 1, PSA 52.65, QED 0.59
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OCCOc2ccccc2)cc1
InChIKey: BCXKWNRNWURDCY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin E receptor EP3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 429.47, ALogP 4.72, HBA 5, HBD 1, PSA 77.76, QED 0.41
Compound (SMILES): O=S1(=O)Nc2ccccc2N1C1CCN(Cc2ccc3ccccc3c2)CC1
InChIKey: PRPZYVLHRCKMTI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]naltrindole binding to human Opioid receptor delta 1
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 393.51, ALogP 3.98, HBA 3, HBD 1, PSA 52.65, QED 0.73
Compound (SMILES): CCCCN1Cc2ccccc2N(C2CCN(C3CCC(C(C)C)CC3)CC2)S1(=O)=O
InChIKey: VSDXQLNICFHYQZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [3H]diprenorphine binding to human Opioid receptor mu 1
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 447.69, ALogP 5.03, HBA 3, HBD 0, PSA 43.86, QED 0.61
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OC[C@@H]2COc3ccccc3O2)cc1
InChIKey: OCCPUDPMKJXBQC-OAQYLSRUSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cells stably expressing human Prostaglandin D2 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 457.48, ALogP 4.48, HBA 6, HBD 1, PSA 86.99, QED 0.46
Compound (SMILES): O=S1(=O)Nc2ccccc2N1C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: LQTOOGHJPQIEMP-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]naltrindole binding to human Opioid receptor delta 1
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 447.6, ALogP 4.85, HBA 3, HBD 1, PSA 52.65, QED 0.59
Compound (SMILES): CC(C)C1CCC(N2CCC(N3c4ccccc4CN(CC(N)=O)S3(=O)=O)CC2)CC1
InChIKey: VCCPPOHHPHYIQZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [3H]diprenorphine binding to human Opioid receptor mu 1
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 448.63, ALogP 2.72, HBA 4, HBD 1, PSA 86.95, QED 0.75
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(Cc2ccc(F)cc2)CCC1)C(=O)C(=O)Nc1ccn[nH]1
InChIKey: QTPYRNAKLBXKNP-SFHVURJKSA-N
Target: Pro-cathepsin H (SINGLE PROTEIN), Homo sapiens
UniProt: P09668
Assay: Inhibition of 50 uM L-Arg-beta-naphthalamide binding to human cathepsin H in fluorescence assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 444.51, ALogP 3.75, HBA 5, HBD 3, PSA 113.18, QED 0.46
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OC[C@H]2CN(C)c3ccccc3O2)cc1
InChIKey: XECAIYOLUPUKEJ-JOCHJYFZSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin E receptor EP3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 470.53, ALogP 4.54, HBA 6, HBD 1, PSA 81, QED 0.45
Compound (SMILES): NC(CC(=O)N1CCC[C@H]1C(=O)NCCCCc1nn[nH]n1)Cc1ccccc1F.O=C(O)C(F)(F)F
InChIKey: OQJWBSIHMNUSGU-RAOUYDSVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of Dipeptidylpeptidase VIII
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.49, ALogP 0.73, HBA 6, HBD 3, PSA 129.89, QED 0.49
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCn3ccnc3)c3ccccc23)=C1Nc1ccccc1
InChIKey: KIWODJBCHRADND-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibitory concentration against recombinant human Protein kinase C alpha
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 411.47, ALogP 3.41, HBA 6, HBD 2, PSA 80.95, QED 0.46
Compound (SMILES): Cc1cc(O)c(C(=O)CCc2ccc3occc3c2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIKey: GMYFQAHYWIYNES-PFKOEMKTSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibitory activity towards human SGLT2 expressed in CHO-K1 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 458.46, ALogP 1.44, HBA 9, HBD 5, PSA 149.82, QED 0.33
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OCC2COc3ccccc3C2)cc1
InChIKey: YSSBWOZPOQDJSI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin E receptor EP3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 455.51, ALogP 4.9, HBA 5, HBD 1, PSA 77.76, QED 0.45
Compound (SMILES): Cc1cc(C)nc(/N=C(\N)NCCc2ccccc2)n1
InChIKey: FVBRWQIUJUHLKQ-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 269.35, ALogP 1.87, HBA 3, HBD 2, PSA 76.19, QED 0.66
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(CCCc2ccccc2)CCC1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: CRPZBEVSSSRFRT-BVAGGSTKSA-N
Target: Pro-cathepsin H (SINGLE PROTEIN), Homo sapiens
UniProt: P09668
Assay: Inhibition of 50 uM L-Arg-beta-naphthalamide binding to human cathepsin H in fluorescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 492.66, ALogP 5.91, HBA 4, HBD 2, PSA 84.5, QED 0.32
Compound (SMILES): O=S1(=O)Nc2ccccc2N1C1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1
InChIKey: PTFUZJCEPJKGQQ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]naltrindole binding to human Opioid receptor delta 1
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 449.58, ALogP 4.41, HBA 4, HBD 1, PSA 61.88, QED 0.61
Compound (SMILES): CC(C)C1CCC(N2CCC(N3c4ccccc4CN(CC(=O)OC(C)(C)C)S3(=O)=O)CC2)CC1
InChIKey: ARSNLQCMDVFQDA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [3H]diprenorphine binding to human Opioid receptor mu 1
Measurement: Ki = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 505.73, ALogP 4.57, HBA 5, HBD 0, PSA 70.16, QED 0.55
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1
InChIKey: XECAIYOLUPUKEJ-QFIPXVFZSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin E receptor EP3
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 470.53, ALogP 4.54, HBA 6, HBD 1, PSA 81, QED 0.45
Compound (SMILES): C[C@@H](NC(=O)C(=O)[C@H](CCCCNC(=O)N1CCOCC1)NC(=O)OCC1(Cc2ccc(F)cc2)CCC1)c1ccccc1
InChIKey: BSRQMYCWEZBYDT-YWEHKCAJSA-N
Target: Pro-cathepsin H (SINGLE PROTEIN), Homo sapiens
UniProt: P09668
Assay: Inhibition of 50 uM L-Arg-beta-naphthalamide binding to human cathepsin H in fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 610.73, ALogP 4.29, HBA 6, HBD 3, PSA 126.07, QED 0.22
Compound (SMILES): O=S1(=O)NCc2ccccc2N1C1CCN(C2CCCCCCC2)CC1
InChIKey: DSAFTNAGTDWVPT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [3H]diprenorphine binding to human Opioid receptor mu 1
Measurement: Ki = 1376 nM (pChEMBL 5.860000133514404)
Descriptors: MW 377.55, ALogP 3.42, HBA 3, HBD 1, PSA 52.65, QED 0.86
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1ccccc1
InChIKey: WEKZVKNLORTLQV-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibitory concentration against recombinant human Protein kinase C alpha
Measurement: IC50 = 7233 nM (pChEMBL 5.139999866485596)
Descriptors: MW 303.32, ALogP 2.65, HBA 3, HBD 3, PSA 73.99, QED 0.65
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(CCc2ccccc2)CCC1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: ZFEZJCWWCISELK-RDGATRHJSA-N
Target: Pro-cathepsin H (SINGLE PROTEIN), Homo sapiens
UniProt: P09668
Assay: Inhibition of 50 uM L-Arg-beta-naphthalamide binding to human cathepsin H in fluorescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 478.63, ALogP 5.52, HBA 4, HBD 2, PSA 84.5, QED 0.37
Compound (SMILES): O=S1(=O)Nc2ccccc2N1C1CCN(Cc2ccc(-c3ccccc3)cc2)CC1
InChIKey: CKYJBUXLZYWQHH-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of [3H]nociceptin binding to human Opioid receptor like 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 419.55, ALogP 4.49, HBA 3, HBD 1, PSA 52.65, QED 0.68
Compound (SMILES): COC(=O)CN1Cc2ccccc2N(C2CCN(C3CCC(C(C)C)CC3)CC2)S1(=O)=O
InChIKey: LHUZUUOHCWKFDO-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of [3H]nociceptin binding to human Opioid receptor like 1
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 463.64, ALogP 3.41, HBA 5, HBD 0, PSA 70.16, QED 0.63
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OC[C@H]2COc3ccccc3O2)cc1
InChIKey: OCCPUDPMKJXBQC-NRFANRHFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin E receptor EP3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 457.48, ALogP 4.48, HBA 6, HBD 1, PSA 86.99, QED 0.46
Compound (SMILES): NC(CC(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(F)(F)F)cc1)Cc1ccccc1F.O=C(O)C(F)(F)F
InChIKey: AKUZHFVMXLJONR-PTTASYIOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of Dipeptidylpeptidase VIII
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 451.46, ALogP 3.41, HBA 3, HBD 2, PSA 75.43, QED 0.63
Compound (SMILES): CC(=O)NC[C@@H]1CC1c1cccc2oc(CCCCc3ccccc3)cc12
InChIKey: VECIKHNMWFUKTJ-YDNXMHBPSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Agonist activity towards human Melatonin receptor type 1A was determined by its ability to inhibit forskolin stimulated cAMP accumulation
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 361.49, ALogP 5.24, HBA 2, HBD 1, PSA 42.24, QED 0.56
Compound (SMILES): CN(C)S(=O)(=O)NCCCC[C@H](NC(=O)OCC1(Cc2ccc(F)cc2)CCC1)C(=O)C(=O)NCc1cccnc1
InChIKey: AAYZJXOZLLKNGZ-DEOSSOPVSA-N
Target: Pro-cathepsin H (SINGLE PROTEIN), Homo sapiens
UniProt: P09668
Assay: Inhibition of 50 uM L-Arg-beta-naphthalamide binding to human cathepsin H in fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 591.71, ALogP 2.48, HBA 7, HBD 3, PSA 146.8, QED 0.2
Compound (SMILES): CN(C)CC1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1
InChIKey: ZCBUQCWBWNUWSU-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK3
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 468.56, ALogP 3.51, HBA 6, HBD 1, PSA 68.5, QED 0.46
Compound (SMILES): CCCC[C@H](NC(=O)OC1(Cc2ccccc2)CCCC1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: RGJSRHUWUYIHPA-QPPBQGQZSA-N
Target: Pro-cathepsin H (SINGLE PROTEIN), Homo sapiens
UniProt: P09668
Assay: Inhibition of 50 uM L-Arg-beta-naphthalamide binding to human cathepsin H in fluorescence assay
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 464.61, ALogP 5.27, HBA 4, HBD 2, PSA 84.5, QED 0.44
Compound (SMILES): CCCCCCCCc1ccc2[nH]c([C@H](N)COP(=O)(O)O)nc2c1.COC(=O)C(F)(F)F
InChIKey: ZAIVJJHPTWFKCF-PFEQFJNWSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: In vitro binding affinity towards human Sphingosine 1-phosphate receptor 5 expressed in HEK293T cells was determined using [gamma-35S]-GTP as radioligand; partial agonist
Measurement: EC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 497.45
Compound (SMILES): CN(C)CCn1cc(C2=C(Nc3ccccc3)C(=O)NC2=O)c2ccccc21
InChIKey: QJNCQEBQJXYHQL-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibitory concentration against recombinant human Protein kinase C epsilon
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.44, ALogP 2.68, HBA 5, HBD 2, PSA 66.37, QED 0.65
Compound (SMILES): CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC(N)Cc2cc(F)ccc2F)cc1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: YZSWLVDOPWQKMN-GUAVJEOBSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of Dipeptidylpeptidase VIII
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 517.57, ALogP 3.02, HBA 5, HBD 3, PSA 121.96, QED 0.42
Compound (SMILES): CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC(N)Cc2c(F)c(F)c(F)c(F)c2F)cc1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: QOSKKFYKYCGCSX-QZYAWNFYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of Quiescent cell prolyl dipeptidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 571.54, ALogP 3.44, HBA 5, HBD 3, PSA 121.96, QED 0.22
Compound (SMILES): CCCC1CCC(N2CCC(N3c4ccccc4NS3(=O)=O)CC2)CC1
InChIKey: TXWCNUHPGIFTBI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]naltrindole binding to human Opioid receptor delta 1
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 377.55, ALogP 3.99, HBA 3, HBD 1, PSA 52.65, QED 0.86
Compound (SMILES): CC(C)CCC(C)N1CCC(N2c3ccccc3NS2(=O)=O)CC1
InChIKey: GIENZHUKUHPSKJ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]naltrindole binding to human Opioid receptor delta 1
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 351.52, ALogP 3.45, HBA 3, HBD 1, PSA 52.65, QED 0.88
Compound (SMILES): Cc1cccc(NC2=C(c3cn(CCCN(C)C)c4ccccc34)C(=O)NC2=O)c1
InChIKey: FNZFLGLGSOANLF-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against recombinant human Protein kinase C beta 2
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 402.5, ALogP 3.38, HBA 5, HBD 2, PSA 66.37, QED 0.59
Compound (SMILES): CC(C)C1CCC(N2CCC(N3c4ccccc4CN(CCNS(C)(=O)=O)S3(=O)=O)CC2)CC1
InChIKey: UWSDSRWIVNZAJR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [3H]diprenorphine binding to human Opioid receptor mu 1
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 512.74, ALogP 2.78, HBA 5, HBD 1, PSA 90.03, QED 0.61
Compound (SMILES): CCCCCCCCc1ccc2[nH]c([C@@H](N)COP(=O)(O)O)nc2c1.COC(=O)C(F)(F)F
InChIKey: ZAIVJJHPTWFKCF-UQKRIMTDSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: In vitro binding affinity towards human Sphingosine 1-phosphate receptor 5 expressed in HEK293T cells was determined using [gamma-35S]-GTP as radioligand; partial agonist
Measurement: EC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 497.45
Compound (SMILES): O=S1(=O)Nc2ccccc2N1C1CCN(C2CCC3CCCCC3C2)CC1
InChIKey: PPDCAWVGWRJLLP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [3H]diprenorphine binding to human Opioid receptor mu 1
Measurement: Ki = 5545 nM (pChEMBL 5.260000228881836)
Descriptors: MW 389.57, ALogP 3.99, HBA 3, HBD 1, PSA 52.65, QED 0.83
Compound (SMILES): CN(C)CCCCCn1cc(C2=C(Nc3ccccc3)C(=O)NC2=O)c2ccccc21
InChIKey: MSNOCQJQPHZTLQ-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibitory concentration against recombinant human Protein kinase C epsilon
Measurement: IC50 = 3905 nM (pChEMBL 5.409999847412109)
Descriptors: MW 416.53, ALogP 3.85, HBA 5, HBD 2, PSA 66.37, QED 0.41
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCO)c3ccccc23)=C1Nc1ccccc1
InChIKey: APGXSWCOZAHJDR-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibitory concentration against recombinant human Protein kinase C epsilon
Measurement: IC50 = 6322 nM (pChEMBL 5.199999809265137)
Descriptors: MW 361.4, ALogP 2.5, HBA 5, HBD 3, PSA 83.36, QED 0.59
Compound (SMILES): CC(C)C1CCC(N2CCC(N3c4ccccc4NS3(=O)=O)CC2)CC1
InChIKey: UWRRUNGWGYWTLN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [3H]diprenorphine binding to human Opioid receptor mu 1
Measurement: Ki = 748 nM (pChEMBL 6.130000114440918)
Descriptors: MW 377.55, ALogP 3.84, HBA 3, HBD 1, PSA 52.65, QED 0.87
Compound (SMILES): CC(C)C1CCC(N2CCC(N3c4ccccc4CN(CCO)S3(=O)=O)CC2)CC1
InChIKey: AEXLHDOOHWXDNZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [3H]diprenorphine binding to human Opioid receptor mu 1
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 435.63, ALogP 3.22, HBA 4, HBD 1, PSA 64.09, QED 0.77
Compound (SMILES): CCCCCCCCc1ccc2[nH]c([C@H](N)CO)nc2c1.O=C(O)C(F)(F)F
InChIKey: GIBZFRITHKQAQN-PFEQFJNWSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: In vitro binding affinity towards human Sphingosine 1-phosphate receptor 1 expressed in HEK293T cells was determined using [gamma-35S]-GTP as radioligand; partial agonist
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 289.42, ALogP 3.46, HBA 3, HBD 3, PSA 74.93, QED 0.62
Compound (SMILES): O=S1(=O)NCc2ccccc2N1C1CCN(Cc2ccc(-c3ccccc3)cc2)CC1
InChIKey: HBVGJIDEXACOHV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]naltrindole binding to human Opioid receptor delta 1
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 433.58, ALogP 4.17, HBA 3, HBD 1, PSA 52.65, QED 0.67
Compound (SMILES): CN(C)CCCn1cc(C2=C(Nc3ccccc3)C(=O)NC2=O)c2ccccc21
InChIKey: AINIRABQPWWMRI-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibitory concentration against recombinant human Protein kinase C epsilon
Measurement: IC50 = 3456 nM (pChEMBL 5.460000038146973)
Descriptors: MW 388.47, ALogP 3.07, HBA 5, HBD 2, PSA 66.37, QED 0.61
Compound (SMILES): O=S1(=O)Nc2ccccc2N1C1CCN(C2Cc3ccccc3C2)CC1
InChIKey: PZTNEHOTRRRWBW-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]naltrindole binding to human Opioid receptor delta 1
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 369.49, ALogP 2.8, HBA 3, HBD 1, PSA 52.65, QED 0.89
Compound (SMILES): O=S1(=O)Nc2ccccc2N1C1CCN(C2CCc3ccccc3C2)CC1
InChIKey: DJOPZHXRTIWCKX-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]naltrindole binding to human Opioid receptor delta 1
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 383.52, ALogP 3.19, HBA 3, HBD 1, PSA 52.65, QED 0.87
Compound (SMILES): CN(C)CCCCn1cc(C2=C(Nc3ccccc3)C(=O)NC2=O)c2ccccc21
InChIKey: XULMLPZWWAPYHV-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibitory concentration against recombinant human Protein kinase C epsilon
Measurement: IC50 = 5866 nM (pChEMBL 5.230000019073486)
Descriptors: MW 402.5, ALogP 3.46, HBA 5, HBD 2, PSA 66.37, QED 0.45
Compound (SMILES): CN(C)CCCn1cc(C2=C(Nc3cccc(Cl)c3)C(=O)NC2=O)c2ccccc21
InChIKey: DPTJTWOSTGZPKA-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibitory concentration against recombinant human Protein kinase C epsilon
Measurement: IC50 = 2605 nM (pChEMBL 5.579999923706055)
Descriptors: MW 422.92, ALogP 3.73, HBA 5, HBD 2, PSA 66.37, QED 0.57
Compound (SMILES): CC(C)C1CCC(N2CCC(N3c4ccccc4CN(CC#N)S3(=O)=O)CC2)CC1
InChIKey: DLVOUZKERQBUTP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [3H]diprenorphine binding to human Opioid receptor mu 1
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 430.62, ALogP 3.76, HBA 4, HBD 0, PSA 67.65, QED 0.68
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccc(F)cc3O2)cc1
InChIKey: OOSKJUCSXNQQLG-QFIPXVFZSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin E receptor EP3
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 488.52, ALogP 4.68, HBA 6, HBD 1, PSA 81, QED 0.42
Compound (SMILES): O=S1(=O)Nc2ccccc2N1C1CCN(C2CCCCCCC2)CC1
InChIKey: STJLVIZIMKQOFN-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]naltrindole binding to human Opioid receptor delta 1
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 363.53, ALogP 3.74, HBA 3, HBD 1, PSA 52.65, QED 0.87
Compound (SMILES): O=S1(=O)NCc2ccccc2N1C1CCN(Cc2ccc3ccccc3c2)CC1
InChIKey: PVMVBLLHMPCZOJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [3H]diprenorphine binding to human Opioid receptor mu 1
Measurement: Ki = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 407.54, ALogP 3.66, HBA 3, HBD 1, PSA 52.65, QED 0.72
Compound (SMILES): CCCCCCCCc1ccc2[nH]c([C@@H](N)CO)nc2c1.O=C(O)C(F)(F)F
InChIKey: GIBZFRITHKQAQN-UQKRIMTDSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: In vitro binding affinity towards human Sphingosine 1-phosphate receptor 5 expressed in HEK293T cells was determined using [gamma-35S]-GTP as radioligand; partial agonist
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 289.42, ALogP 3.46, HBA 3, HBD 3, PSA 74.93, QED 0.62
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\c4ccncc4)CC3)ncnc2cc1OCCN1CCCCC1
InChIKey: IRUHXTQOEHKLSG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet derived growth factor receptor beta autophosphorylation in CHO cells
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 507.66, ALogP 3.64, HBA 8, HBD 1, PSA 79.21, QED 0.3
Compound (SMILES): CC(C)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: DEGBYDPGNKLUEE-YRCZKMHPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity against human Melanocortin 4 receptor
Measurement: EC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 758.32, ALogP 1.98, HBA 6, HBD 8, PSA 239.68, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)C1CC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: OPHLMMMJARHZQY-YRCZKMHPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity against human Melanocortin 4 receptor
Measurement: EC50 = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 756.31, ALogP 1.95, HBA 6, HBD 9, PSA 237.18, QED 0.04
Compound (SMILES): CCCCC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: GNUKIGFUVHROSL-CUPIEXAXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity against human Melanocortin 4 receptor
Measurement: EC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 772.35, ALogP 2.52, HBA 6, HBD 8, PSA 239.68, QED 0.04
Compound (SMILES): CC(C)(C)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: MKJYOULUARVHOV-YRCZKMHPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity against human Melanocortin 4 receptor
Measurement: EC50 = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 772.35, ALogP 2.37, HBA 6, HBD 8, PSA 239.68, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)CC(F)(F)F)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: UVEAKBXMJDTXDL-ORYMTKCHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity against human Melanocortin 4 receptor
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 798.27, ALogP 2.49, HBA 6, HBD 9, PSA 237.18, QED 0.04
Compound (SMILES): C=CCC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: MIXOOSFLMRUUSE-YRCZKMHPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity against human Melanocortin 4 receptor
Measurement: EC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 756.31, ALogP 2.11, HBA 6, HBD 9, PSA 237.18, QED 0.03
Compound (SMILES): COCC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: WFNIAGPXVCECQB-YDPTYEFTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity against human Melanocortin 4 receptor
Measurement: EC50 = 68.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 760.3, ALogP 0.97, HBA 7, HBD 8, PSA 248.91, QED 0.04
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\Cc4ccc(Cl)nc4)CC3)ncnc2cc1OCCN1CCCCC1
InChIKey: WWJOLPCMHNUGPN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet derived growth factor receptor beta autophosphorylation in CHO cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 556.14, ALogP 4.16, HBA 8, HBD 1, PSA 79.21, QED 0.19
Compound (SMILES): O=C(N[C@H]1CCN(Cc2ccccc2)C1)c1ccc(-c2cccs2)cc1
InChIKey: JJEJCAOIJWQBMJ-FQEVSTJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from human Dopamine receptor D2S stably transfected in GH4C1 (rat pituitary) cells
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 362.5, ALogP 4.42, HBA 3, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OCCCc2ccccc2)cc1
InChIKey: WZVODYACIPKUAB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin E receptor EP4
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 427.5, ALogP 5.28, HBA 4, HBD 1, PSA 68.53, QED 0.39
Compound (SMILES): CN(CCN1CCN(c2ccc(F)cc2F)CC1)c1cc2nc(-c3ccco3)nn2c(N)n1
InChIKey: AYDUITGMILRLFK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 454.49, ALogP 2.5, HBA 9, HBD 1, PSA 91.96, QED 0.48
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\Cc4ccc(C(F)(F)F)nc4)CC3)ncnc2cc1OCCN1CCCCC1
InChIKey: KMPKNQLUSHGOEZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet derived growth factor receptor beta autophosphorylation in CHO cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 589.69, ALogP 4.52, HBA 8, HBD 1, PSA 79.21, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: OMOFLZRAAKEHNM-PEXBFVLGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity against human Melanocortin 4 receptor
Measurement: EC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 1646.87
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: YEJIRJVNTASVMV-LTLCPEALSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity against human Melanocortin 4 receptor
Measurement: EC50 = 59.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 832.97, ALogP 0.14, HBA 8, HBD 10, PSA 297.46, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCCC(=O)c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: HGVRXCJPDVMXMR-JOJPGPFDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity against human Melanocortin 4 receptor
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 965.13, ALogP 2.39, HBA 9, HBD 11, PSA 312.03, QED 0.02
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ZUZLOUZTYSWKTM-YDPTYEFTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity against human Melanocortin 4 receptor
Measurement: EC50 = 88.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 730.27, ALogP 1.35, HBA 6, HBD 8, PSA 239.68, QED 0.04
Compound (SMILES): CCC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ZLHQEJQUZMHZAP-YDPTYEFTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity against human Melanocortin 4 receptor
Measurement: EC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 744.3, ALogP 1.74, HBA 6, HBD 8, PSA 239.68, QED 0.04
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: JBHAIRRLXKTNIC-YRCZKMHPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity against human Melanocortin 4 receptor
Measurement: EC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 758.32, ALogP 2.13, HBA 6, HBD 8, PSA 239.68, QED 0.04
Compound (SMILES): CC(CC(C)(C)C)Oc1cccc2ccc(N)nc12
InChIKey: ZDVPLVAZUCNXKZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 258.36, ALogP 4.02, HBA 3, HBD 1, PSA 48.14, QED 0.9
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\Cc4ccc(C(F)(F)F)nc4)CC3)c(C#N)cnc2cc1OCCCN1CCCCC1
InChIKey: BZZIQPCXCNKABW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet derived growth factor receptor beta autophosphorylation in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 627.74, ALogP 5.39, HBA 8, HBD 1, PSA 90.11, QED 0.15
Compound (SMILES): CCOCCOc1cccc2ccc(N)nc12
InChIKey: PVKHCFVJUHKBPZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit binding of [125I]MCH radioligand to human melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 232.28, ALogP 2.23, HBA 4, HBD 1, PSA 57.37, QED 0.8
Compound (SMILES): Nc1ccc2cccc(OCCCNC(=O)c3cccc(Cl)c3)c2n1
InChIKey: DXLYZIDAWUFPLS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Concentration required to inhibit 50% of melanin-concentrating hormone induced [Ca2+] flux in IMR-32 cells measured by using a fluorometric imaging plate reader
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 355.83, ALogP 3.67, HBA 4, HBD 2, PSA 77.24, QED 0.66