lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCN1Cc2ccccc2N(C2CCN(C3CCC(C(C)C)CC3)CC2)S1(=O)=O
InChIKey: VSDXQLNICFHYQZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to human Opioid receptor kappa 1
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
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 E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin E receptor EP1
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 457.48, ALogP 4.48, HBA 6, HBD 1, PSA 86.99, QED 0.46
Compound (SMILES): CC(C)C1CCC(N2CCC(N3c4ccccc4CN(CC(N)=O)S3(=O)=O)CC2)CC1
InChIKey: VCCPPOHHPHYIQZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to human Opioid receptor kappa 1
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
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: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of 10 uM Cbz-Val-Val-Arg-AMC binding to human cathepsin S in fluorescence assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
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 D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin D2 receptor
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
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: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of Fibroblast activation protein alpha (seprase)
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 gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of PKCgamma
Measurement: IC50 > 1000 nM (pChEMBL 6)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of [14C]AMG accumulation
Measurement: EC50 = 211 nM (pChEMBL 6.679999828338623)
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 D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin D2 receptor
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 455.51, ALogP 4.9, HBA 5, HBD 1, PSA 77.76, QED 0.45
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(CCCc2ccccc2)CCC1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: CRPZBEVSSSRFRT-BVAGGSTKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of 10 uM Cbz-Val-Val-Arg-AMC binding to human cathepsin S in fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 492.66, ALogP 5.91, HBA 4, HBD 2, PSA 84.5, QED 0.32
Compound (SMILES): CC(C)C1CCC(N2CCC(N3c4ccccc4CN(CC(=O)OC(C)(C)C)S3(=O)=O)CC2)CC1
InChIKey: ARSNLQCMDVFQDA-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 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 D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin D2 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
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: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of 10 uM Cbz-Val-Val-Arg-AMC binding to human cathepsin S in fluorescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
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: 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 3.42, HBA 3, HBD 1, PSA 52.65, QED 0.86
Compound (SMILES): C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccc(F)cc3)cc2)[C@H]1C(=O)NO
InChIKey: KPWHSOUKRWDBAT-AZUAARDMSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against TNF-alpha release in LPS treated whole blood
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 438.48, ALogP 1.81, HBA 6, HBD 3, PSA 116.17, QED 0.47
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(CCc2ccccc2)CCC1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: ZFEZJCWWCISELK-RDGATRHJSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of 10 uM Cbz-Val-Val-Arg-AMC binding to human cathepsin S in fluorescence assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 478.63, ALogP 5.52, HBA 4, HBD 2, PSA 84.5, QED 0.37
Compound (SMILES): COC(=O)CN1Cc2ccccc2N(C2CCN(C3CCC(C(C)C)CC3)CC2)S1(=O)=O
InChIKey: LHUZUUOHCWKFDO-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 = 182 nM (pChEMBL 6.739999771118164)
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 D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin D2 receptor
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
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: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of Fibroblast activation protein alpha (seprase)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 451.46, ALogP 3.41, HBA 3, HBD 2, PSA 75.43, QED 0.63
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: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of 10 uM Cbz-Val-Val-Arg-AMC binding to human cathepsin S in fluorescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
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: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK14
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
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: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of 10 uM Cbz-Val-Val-Arg-AMC binding to human cathepsin S in fluorescence assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 464.61, ALogP 5.27, HBA 4, HBD 2, PSA 84.5, QED 0.44
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: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of Fibroblast activation protein alpha (seprase)
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
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: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of Fibroblast activation protein alpha (seprase)
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 571.54, ALogP 3.44, HBA 5, HBD 3, PSA 121.96, QED 0.22
Compound (SMILES): CC(C)C1CCC(N2CCC(N3c4ccccc4CN(CCNS(C)(=O)=O)S3(=O)=O)CC2)CC1
InChIKey: UWSDSRWIVNZAJR-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 512.74, ALogP 2.78, HBA 5, HBD 1, PSA 90.03, QED 0.61
Compound (SMILES): O=S1(=O)Nc2ccccc2N1C1CCN(C2CCC3CCCCC3C2)CC1
InChIKey: PPDCAWVGWRJLLP-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 389.57, ALogP 3.99, HBA 3, HBD 1, PSA 52.65, QED 0.83
Compound (SMILES): CC(C)C1CCC(N2CCC(N3c4ccccc4NS3(=O)=O)CC2)CC1
InChIKey: UWRRUNGWGYWTLN-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 3.84, 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: 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 435.63, ALogP 3.22, HBA 4, HBD 1, PSA 64.09, QED 0.77
Compound (SMILES): CC(C)C1CCC(N2CCC(N3c4ccccc4CN(CC#N)S3(=O)=O)CC2)CC1
InChIKey: DLVOUZKERQBUTP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to human Opioid receptor kappa 1
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
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 D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin D2 receptor
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 488.52, ALogP 4.68, HBA 6, HBD 1, PSA 81, QED 0.42
Compound (SMILES): O=S1(=O)NCc2ccccc2N1C1CCN(Cc2ccc3ccccc3c2)CC1
InChIKey: PVMVBLLHMPCZOJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to human Opioid receptor kappa 1
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 407.54, ALogP 3.66, HBA 3, HBD 1, PSA 52.65, QED 0.72
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 binding of [125I]MCH radioligand to human melanin-concentrating hormone receptor 1 in IMR-32 I3.4.2 cell membranes
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 258.36, ALogP 4.02, HBA 3, HBD 1, PSA 48.14, QED 0.9
Compound (SMILES): Nc1nc(NCCCN2CCN(c3ccccc3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: ATLUGIZVRICDDK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: The A2A-StaR2 receptor has been purified from membranes in n-decyl-beta-D-maltoside as detergent. Ligands were prepared over a five-fold concentration series and injected in either a multi- or a single-cycle format depending on the kinetic parameters of the ligand. The actual concentrations as well as contact and dissociation times varied between the ligands depended on the kinetics and affinity of the interaction. The data were fitted to a 1:1 interaction model using the kinetics evaluation software from Biacore. A minimum of three measurements were recorded for each interaction.
Measurement: Kd = 8.22 nM (pChEMBL 8.09000015258789)
Descriptors: MW 419.49, ALogP 1.99, HBA 10, HBD 2, PSA 113.64, QED 0.43
Compound (SMILES): Nc1nc(NCCN2CCN(c3ccc(F)cc3F)CC2)nc2nc(-c3ccco3)nn12
InChIKey: NJQVZARFMYPNOT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: The A2A-StaR2 receptor has been purified from membranes in n-decyl-beta-D-maltoside as detergent. Ligands were prepared over a five-fold concentration series and injected in either a multi- or a single-cycle format depending on the kinetic parameters of the ligand. The actual concentrations as well as contact and dissociation times varied between the ligands depended on the kinetics and affinity of the interaction. The data were fitted to a 1:1 interaction model using the kinetics evaluation software from Biacore. A minimum of three measurements were recorded for each interaction.
Measurement: Kd = 0.381 nM (pChEMBL 9.420000076293945)
Descriptors: MW 441.45, ALogP 1.87, HBA 10, HBD 2, PSA 113.64, QED 0.46
Compound (SMILES): O=C(O)c1nc(-c2cccs2)nc(O)c1O
InChIKey: SSOGKSFNCMYOPA-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 238.22, ALogP 1.31, HBA 6, HBD 3, PSA 103.54, QED 0.73
Compound (SMILES): O=C(O)c1nc(-c2ccccc2)nc(O)c1O
InChIKey: ZCILTNACHNCSCB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration required to inhibit HIV-integrase is determined
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 232.19, ALogP 1.25, HBA 5, HBD 3, PSA 103.54, QED 0.72
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OCCc2ccccc2)cc1
InChIKey: JLYOJYCKWIZTAQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin D2 receptor
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 413.47, ALogP 4.89, HBA 4, HBD 1, PSA 68.53, QED 0.47
Compound (SMILES): CCCCOc1ccc(C(=O)n2c(C)cc3c(CC(=O)O)cccc32)cc1
InChIKey: HSIPEEIFZHZSBZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin D2 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 365.43, ALogP 4.44, HBA 4, HBD 1, PSA 68.53, QED 0.63
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OCc2ccccc2)cc1
InChIKey: KBGBVBBZGMDNAA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin D2 receptor
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 399.45, ALogP 4.84, HBA 4, HBD 1, PSA 68.53, QED 0.5
Compound (SMILES): C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccccc3Cl)cc2)[C@H]1C(=O)NO
InChIKey: NIBQFPHLKYOWJP-AZUAARDMSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against TNF-alpha release in LPS treated whole blood
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 454.93, ALogP 2.33, HBA 6, HBD 3, PSA 116.17, QED 0.46
Compound (SMILES): C[C@@H]1C[C@H]2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)O
InChIKey: PFAGPIFFRLDBRN-PWJXVEHXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Effective concentration against MMTV in transactivation assay in U2OS cells expressing rat GR
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 378.44, ALogP 2.42, HBA 4, HBD 3, PSA 94.83, QED 0.65
Compound (SMILES): C=CCS[S+]([O-])CC=C
InChIKey: JDLKFOPOAOFWQN-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 162.28, ALogP 1.76, HBA 2, HBD 0, PSA 23.06, QED 0.35
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2cccc(Cl)c2)cc1
InChIKey: JQBCZQXINWOHEL-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of [3H]GGPP incorporation into C-terminus of K-Ras by human Geranylgeranyl transferase type I
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 438.92, ALogP 5.71, HBA 5, HBD 0, PSA 74.63, QED 0.37
Compound (SMILES): CCOc1ccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)cc2)cc1
InChIKey: GRKGCIUUSLKRTB-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Reduced farnesylation in H-Ras NIH3T3 cells
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 448.53, ALogP 5.46, HBA 6, HBD 0, PSA 83.86, QED 0.34
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)cc2)cc1
InChIKey: SRVLVBDYUWMIOB-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Reduced farnesylation in H-Ras NIH3T3 cells
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 460.58, ALogP 6.36, HBA 5, HBD 0, PSA 74.63, QED 0.32
Compound (SMILES): C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccccc3F)cc2)[C@H]1C(=O)NO
InChIKey: DIHHYKCLOAQWIB-AZUAARDMSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against TNF-alpha release in LPS treated whole blood
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 438.48, ALogP 1.81, HBA 6, HBD 3, PSA 116.17, QED 0.47
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2cccc(OC(F)(F)F)c2)cc1
InChIKey: IGCOPNHCHHWZNH-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Reduced farnesylation in H-Ras NIH3T3 cells
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 488.47, ALogP 5.96, HBA 6, HBD 0, PSA 83.86, QED 0.31
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: KUCIXFHIZYSMOM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Reduced farnesylation in H-Ras NIH3T3 cells
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 488.47, ALogP 5.96, HBA 6, HBD 0, PSA 83.86, QED 0.31
Compound (SMILES): O=C(CCc1cn(Cc2ccc(Cl)cc2)c2ccccc12)Nc1ccncc1
InChIKey: KTMXBAQZQLHSIQ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant aurora A after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.89, ALogP 5.31, HBA 3, HBD 1, PSA 46.92, QED 0.49
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccccc2OCc2ccccc2)S1
InChIKey: CAHCXHIKGCIUCO-GDNBJRDFSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) using GS-2 peptide substrate incubated for 30 mins by kinase-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.36, ALogP 3.59, HBA 4, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2nc(Cl)nc(Cl)n2)cc1
InChIKey: YJRCEYRKXRXPCA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX expressed in Escherichia coli BL21
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 348.22, ALogP 1.48, HBA 6, HBD 2, PSA 110.86, QED 0.85
Compound (SMILES): CNc1nc(NC)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: MMNZRPLKXCXVSZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human recombinant carbonic anhydrase13 cytosolic isoform expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 921 nM (pChEMBL 6.039999961853027)
Descriptors: MW 309.36, ALogP 0.35, HBA 8, HBD 4, PSA 134.92, QED 0.62
Compound (SMILES): Cc1ccccc1COc1ccc(S(=O)(=O)N2CCC[C@@](C)(O)[C@@H]2C(=O)NO)cc1
InChIKey: FYNYGUYHKZWCAU-PZJWPPBQSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human mononuclear cells assessed as inhibition of LPS-induced TNF-alpha production measured after 4 hrs in presence of LPS by ELISA
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 434.51, ALogP 1.98, HBA 6, HBD 3, PSA 116.17, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1NC(=O)c1ccc(O)cc1
InChIKey: PYEFPDQFAZNXLI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase LCK (SINGLE PROTEIN), Mus musculus
UniProt: P06240
Assay: Inhibition of Lck in the presence of 50uM ATP
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 389.46, ALogP 4.27, HBA 4, HBD 3, PSA 81.67, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(Cl)nc(Cl)n2)cc1
InChIKey: PUDTYTHERJACAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX expressed in Escherichia coli BL21
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 320.16, ALogP 1.57, HBA 6, HBD 2, PSA 110.86, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2nc(Cl)nc(Cl)n2)cc1
InChIKey: HBANMLDDLMSTIL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX expressed in Escherichia coli BL21
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 334.19, ALogP 1.44, HBA 6, HBD 2, PSA 110.86, QED 0.88
Compound (SMILES): C#CCCCCCCCCCCCCCCCC(=O)O
InChIKey: DZIILFGADWDKMF-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 280.45, ALogP 5.56, HBA 1, HBD 1, PSA 37.3, QED 0.31
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(N3CCOCC3)c2)cc1NC(=O)c1ccc(OCc2cscn2)cc1
InChIKey: JBPMUXHYANUBMJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 528.63, ALogP 5.37, HBA 7, HBD 2, PSA 92.79, QED 0.32
Compound (SMILES): Cc1ccc(F)cc1COc1ccc(S(=O)(=O)N2CCC[C@@](C)(O)[C@@H]2C(=O)NO)cc1
InChIKey: UTAGRFZAWOLQHO-PZJWPPBQSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against TNF-alpha release in LPS treated whole blood
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 452.5, ALogP 2.12, HBA 6, HBD 3, PSA 116.17, QED 0.46
Compound (SMILES): Clc1ccc(C2CC3CNC2C3)cn1
InChIKey: ISACHQOCISQFPP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human recombinant alpha-3-beta-4 nAChR in HEK293 cells by SPA assay
Measurement: Ki = 2.35 nM (pChEMBL 8.630000114440918)
Descriptors: MW 208.69, ALogP 2.2, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccc(Cl)cc1Cl)C(=O)NC(CC(=O)O)C(=O)CF
InChIKey: ANNPALXBOKTDBF-VYIIXAMBSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition concentration required against calpain-1
Measurement: IC50 ~ 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 451.28, ALogP 2.74, HBA 5, HBD 3, PSA 121.8, QED 0.5
Compound (SMILES): Cc1cc(F)ccc1COc1ccc(S(=O)(=O)N2CCC[C@@](C)(O)[C@@H]2C(=O)NO)cc1
InChIKey: ZHCXOELPVFPGHI-PZJWPPBQSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of APMA-activated recombinant human collagenase 3 preincubated with protein followed by addition of DNP-Pro-Cha-Gly-Cys(Me)-His-Ala-Lys(NMA)-NH2 as substrate measured every 5 mins for 1 hr by fluorescence analysis
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 452.5, ALogP 2.12, HBA 6, HBD 3, PSA 116.17, QED 0.46
Compound (SMILES): CN1CCN(C(=O)c2nc3ccc(Cl)cc3[nH]2)CC1
InChIKey: MOIWSUQWIOVGRH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to histamine H3 receptor
Measurement: Ki = 14053 nM (pChEMBL 4.849999904632568)
Descriptors: MW 278.74, ALogP 1.6, HBA 3, HBD 1, PSA 52.23, QED 0.86
Compound (SMILES): CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
InChIKey: ZQTNQVWKHCQYLQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 = 4736 nM (pChEMBL 5.329999923706055)
Descriptors: MW 556.77, ALogP 7.05, HBA 6, HBD 1, PSA 88.85, QED 0.13
Compound (SMILES): NCc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: MJWHBKTUULEGMJ-KAYWLYCHSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from HEK293 cells expressing human melanocortin-5 receptor
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 532.09, ALogP 2.89, HBA 5, HBD 3, PSA 90.7, QED 0.44
Compound (SMILES): CCCCCS(=O)(=O)CCCCCCCCCCn1c(-c2ccc(O)cc2)c(C)c2cc(O)ccc21
InChIKey: LYJSJVYJLZOMCD-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 513.74, ALogP 7.75, HBA 5, HBD 2, PSA 79.53, QED 0.19
Compound (SMILES): Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O
InChIKey: OEBPANQZQGQPHF-UHFFFAOYSA-N
Target: Multidrug and toxin extrusion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FL8
Assay: Inhibition of human MATE1-mediated ASP+ uptake expressed in HEK293 cells after 1.5 mins by fluorescence assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 405.46, ALogP 0.33, HBA 9, HBD 2, PSA 122.64, QED 0.41
Compound (SMILES): CC(CC(c1ccccc1)c1ccccc1)NC(C)(C)C
InChIKey: UISARWKNNNHPGI-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 281.44, ALogP 4.99, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): CCCCCCCCCc1ccc(C2CCC(CCP(=O)(O)O)N2)cc1
InChIKey: IILANYBHYYNGJK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expressed on CHO cell membranes
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 381.5, ALogP 5.34, HBA 2, HBD 3, PSA 69.56, QED 0.34
Compound (SMILES): CCCCCCCCCCCCCC1CCCC(CCP(C)(=O)O)N1
InChIKey: CDEPDWBJGIUHRS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expressed on CHO cell membranes
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 373.56, ALogP 6.49, HBA 2, HBD 2, PSA 49.33, QED 0.25
Compound (SMILES): CCCCCCCCCCCCCCNC1CCCC(P(=O)(O)O)C1
InChIKey: GFAWKWDBAGVYFO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expressed on CHO cell membranes
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 375.53, ALogP 5.77, HBA 2, HBD 3, PSA 69.56, QED 0.25
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: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Binding affinity towards human Chymotrypsinogen
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: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Binding affinity towards human Chymotrypsinogen
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: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Binding affinity towards human Chymotrypsinogen
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: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [125I]PIC from Imidazoline-1 receptor in rat PC12 cell membrane incubated for 30 mins by gamma counting method
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 355.99, ALogP 2.78, HBA 1, HBD 2, PSA 36.42, QED 0.76
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3Cc4cccn4Cc4ccccc43)c(Cl)c2)n1
InChIKey: JXKQHDZUZGKDGO-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed in CHO cells
Measurement: Ki = 344 nM (pChEMBL 6.460000038146973)
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: 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 3.66, 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: 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 365.54, ALogP 3.13, HBA 3, HBD 1, PSA 52.65, QED 0.87
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OCC2CCc3ccccc3O2)cc1
InChIKey: GWYIZWZVKYKMGF-UHFFFAOYSA-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 455.51, ALogP 5.04, HBA 5, HBD 1, PSA 77.76, QED 0.44
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: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of prolyl endopeptidase
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=S1(=O)NCc2ccccc2N1C1CCN(C2CCC3CCCCC3C2)CC1
InChIKey: VCXLVYDBFSASMP-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 403.59, ALogP 3.66, HBA 3, HBD 1, PSA 52.65, QED 0.82
Compound (SMILES): CCCCCCCCCc1ccc(CN2CCC(P(=O)(O)O)C2)cc1
InChIKey: PRUUCTGBHIGGOH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P1 receptor expressed in CHO cells
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 367.47, ALogP 4.73, HBA 2, HBD 2, PSA 60.77, QED 0.44
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OCC2Oc3ccccc3O2)cc1
InChIKey: NGFCHDLVALKPTJ-UHFFFAOYSA-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 443.46, ALogP 4.44, HBA 6, HBD 1, PSA 86.99, QED 0.47
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: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of prolyl endopeptidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin D2 receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 441.48, ALogP 4.65, HBA 5, HBD 1, PSA 77.76, QED 0.47
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Potassium channel HERG
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 445.47, ALogP 2.23, HBA 4, HBD 3, PSA 112.73, QED 0.58
Compound (SMILES): O=S1(=O)NCc2ccccc2N1C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: NDZSAXNYUWXFLL-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 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 D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Effect on the increase in cAMP formation induced by PGD-2 in the presence of bovine serum albumin in CHO cells expressing mouse Prostaglandin D2 receptor
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 429.47, ALogP 4.72, HBA 5, HBD 1, PSA 77.76, QED 0.41
Compound (SMILES): CCCCN1Cc2ccccc2N(C2CCN(C3CCC(C(C)C)CC3)CC2)S1(=O)=O
InChIKey: VSDXQLNICFHYQZ-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 447.69, 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 E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Ability to inhibit the binding of [3H]-PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin E receptor EP2
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 457.48, ALogP 4.48, HBA 6, HBD 1, PSA 86.99, QED 0.46
Compound (SMILES): CC(C)C1CCC(N2CCC(N3c4ccccc4CN(CC(N)=O)S3(=O)=O)CC2)CC1
InChIKey: VCCPPOHHPHYIQZ-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 448.63, ALogP 2.72, HBA 4, HBD 1, PSA 86.95, QED 0.75
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OC[C@H]2CN(C)c3ccccc3O2)cc1
InChIKey: XECAIYOLUPUKEJ-JOCHJYFZSA-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 = 170 nM (pChEMBL 6.769999980926514)
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: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of prolidase
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: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
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: Inhibition of human SGLT2 expressed in Xenopus oocyte assessed as [14C]alpha-methyl glucopyranoside uptake
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
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 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 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 455.51, ALogP 4.9, HBA 5, HBD 1, PSA 77.76, QED 0.45
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1
InChIKey: XECAIYOLUPUKEJ-QFIPXVFZSA-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 470.53, ALogP 4.54, HBA 6, HBD 1, PSA 81, QED 0.45
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OC[C@H]2COc3ccccc3O2)cc1
InChIKey: OCCPUDPMKJXBQC-NRFANRHFSA-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 = 130 nM (pChEMBL 6.889999866485596)
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: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of prolidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 451.46, ALogP 3.41, HBA 3, HBD 2, PSA 75.43, QED 0.63
Compound (SMILES): CN(C)CC1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1
InChIKey: ZCBUQCWBWNUWSU-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
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): 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: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of prolyl endopeptidase
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
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: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of prolyl endopeptidase
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): CC(C)C1CCC(N2CCC(N3c4ccccc4CN(CC#N)S3(=O)=O)CC2)CC1
InChIKey: DLVOUZKERQBUTP-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 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 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 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 488.52, ALogP 4.68, HBA 6, HBD 1, PSA 81, QED 0.42
Compound (SMILES): O=S1(=O)NCc2ccccc2N1C1CCN(Cc2ccc3ccccc3c2)CC1
InChIKey: PVMVBLLHMPCZOJ-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 407.54, ALogP 3.66, HBA 3, HBD 1, PSA 52.65, QED 0.72
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 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 258.36, ALogP 4.02, HBA 3, HBD 1, PSA 48.14, QED 0.9
Compound (SMILES): Nc1nc(NCCCN2CCN(c3ccccc3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: ATLUGIZVRICDDK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: The A2A-StaR2 receptor has been purified from membranes in n-decyl-beta-D-maltoside as detergent. Ligands were prepared over a five-fold concentration series and injected in either a multi- or a single-cycle format depending on the kinetic parameters of the ligand. The actual concentrations as well as contact and dissociation times varied between the ligands depended on the kinetics and affinity of the interaction. The data were fitted to a 1:1 interaction model using the kinetics evaluation software from Biacore. A minimum of three measurements were recorded for each interaction.
Measurement: Kd = 5.78 nM (pChEMBL 8.239999771118164)
Descriptors: MW 419.49, ALogP 1.99, HBA 10, HBD 2, PSA 113.64, QED 0.43
Compound (SMILES): Nc1nc(NCCN2CCN(c3ccc(F)cc3F)CC2)nc2nc(-c3ccco3)nn12
InChIKey: NJQVZARFMYPNOT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: The A2A-StaR2 receptor has been purified from membranes in n-decyl-beta-D-maltoside as detergent. Ligands were prepared over a five-fold concentration series and injected in either a multi- or a single-cycle format depending on the kinetic parameters of the ligand. The actual concentrations as well as contact and dissociation times varied between the ligands depended on the kinetics and affinity of the interaction. The data were fitted to a 1:1 interaction model using the kinetics evaluation software from Biacore. A minimum of three measurements were recorded for each interaction.
Measurement: Kd = 0.528 nM (pChEMBL 9.279999732971191)
Descriptors: MW 441.45, ALogP 1.87, HBA 10, HBD 2, PSA 113.64, QED 0.46
Compound (SMILES): O=C(O)c1nc(-c2cccs2)nc(O)c1O
InChIKey: SSOGKSFNCMYOPA-UHFFFAOYSA-N
Target: Deoxyribonuclease-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24855
Assay: Inhibition of DNAse1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 238.22, ALogP 1.31, HBA 6, HBD 3, PSA 103.54, QED 0.73
Compound (SMILES): O=C(O)c1nc(-c2ccccc2)nc(O)c1O
InChIKey: ZCILTNACHNCSCB-UHFFFAOYSA-N
Target: DNA polymerase I (SINGLE PROTEIN), Escherichia coli
UniProt: P00582
Assay: Inhibitory concentration required to inhibit Klenow DNA-dependent DNA polymerase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 232.19, ALogP 1.25, HBA 5, HBD 3, PSA 103.54, QED 0.72
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OCCc2ccccc2)cc1
InChIKey: JLYOJYCKWIZTAQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Effect on the increase in cAMP formation induced by PGD-2 in the presence of bovine serum albumin in CHO cells expressing mouse Prostaglandin D2 receptor
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 413.47, ALogP 4.89, HBA 4, HBD 1, PSA 68.53, QED 0.47
Compound (SMILES): CCCCOc1ccc(C(=O)n2c(C)cc3c(CC(=O)O)cccc32)cc1
InChIKey: HSIPEEIFZHZSBZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Effect on the increase in cAMP formation induced by PGD-2 in the presence of bovine serum albumin in CHO cells expressing mouse Prostaglandin D2 receptor
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 365.43, ALogP 4.44, HBA 4, HBD 1, PSA 68.53, QED 0.63
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OCc2ccccc2)cc1
InChIKey: KBGBVBBZGMDNAA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Effect on the increase in cAMP formation induced by PGD-2 in the presence of bovine serum albumin in CHO cells expressing mouse Prostaglandin D2 receptor
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 399.45, ALogP 4.84, HBA 4, HBD 1, PSA 68.53, QED 0.5