lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1Oc1ccc(F)c(F)c1
InChIKey: OMIHQKYKCRPXPH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at CB2 receptor
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 487.72, ALogP 8.32, HBA 3, HBD 0, PSA 45.91, QED 0.29
Compound (SMILES): N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1Oc1cc(F)cc(F)c1
InChIKey: HCHXKEGYBWXMJT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at CB2 receptor
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 487.72, ALogP 8.32, HBA 3, HBD 0, PSA 45.91, QED 0.29
Compound (SMILES): N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1Oc1cc(Cl)cc(Cl)c1
InChIKey: RXTUAOJEIAWETB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at CB2 receptor
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 520.63, ALogP 9.35, HBA 3, HBD 0, PSA 45.91, QED 0.27
Compound (SMILES): N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccccc2Cl)nc1Oc1ccc(F)c(F)c1
InChIKey: MLXAGNPFIQLVNQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at CB2 receptor
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 453.28, ALogP 7.66, HBA 3, HBD 0, PSA 45.91, QED 0.32
Compound (SMILES): N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1Sc1ccc(F)cc1
InChIKey: ZODUEYNVTIAXJD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at CB2 receptor
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 485.8, ALogP 8.54, HBA 3, HBD 0, PSA 36.68, QED 0.29
Compound (SMILES): N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1Nc1ccc(F)cc1
InChIKey: OALLMUNFKYZZDO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at CB2 receptor
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 468.75, ALogP 8.13, HBA 3, HBD 1, PSA 48.71, QED 0.33
Compound (SMILES): CC(C)Oc1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)cc1C#N
InChIKey: AAZPJOPTMNOCRC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at CB2 receptor
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 417.72, ALogP 7.03, HBA 3, HBD 0, PSA 45.91, QED 0.46
Compound (SMILES): N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1OC1CCOC1
InChIKey: WWFVJABFOVSPCE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at CB2 receptor
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 445.73, ALogP 6.42, HBA 4, HBD 0, PSA 55.14, QED 0.47
Compound (SMILES): N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1OCC1CCOC1
InChIKey: FGRUXAONANJQNR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at CB2 receptor
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 459.76, ALogP 6.66, HBA 4, HBD 0, PSA 55.14, QED 0.43
Compound (SMILES): N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1OCCNC(=O)C1CCC1
InChIKey: AYYXHEXYNSQCSS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at CB2 receptor
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 500.81, ALogP 6.54, HBA 4, HBD 1, PSA 75.01, QED 0.37
Compound (SMILES): NC1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIKey: WDJUUISIVREQHL-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER2 expressed in insect Sf9 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 470.56, ALogP 3.93, HBA 8, HBD 2, PSA 89.3, QED 0.39
Compound (SMILES): CC(C)CNc1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)cc1C#N
InChIKey: MDOBJONQPGVSDD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at CB2 receptor
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 430.77, ALogP 7.32, HBA 3, HBD 1, PSA 48.71, QED 0.46
Compound (SMILES): Fc1cccc(Cn2ncc3cc(Nc4ncnn5ccc(CNC6CCNCC6)c45)ccc32)c1
InChIKey: BFBSQOKQECCEPF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR expressed in insect Sf9 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 470.56, ALogP 3.85, HBA 8, HBD 3, PSA 84.1, QED 0.34
Compound (SMILES): N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1N1CCCCC1
InChIKey: MEBKWTDHNAIEFS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at CB2 receptor
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 442.78, ALogP 7.24, HBA 3, HBD 0, PSA 39.92, QED 0.43
Compound (SMILES): N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1-n1ccnc1
InChIKey: QJDJPGDIOUXVEC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at CB2 receptor
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 425.71, ALogP 6.43, HBA 4, HBD 0, PSA 54.5, QED 0.38
Compound (SMILES): N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1-n1nnc2ccccc21
InChIKey: WQJAQDPNEGQJOV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at CB2 receptor
Measurement: IC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 476.75, ALogP 6.98, HBA 5, HBD 0, PSA 67.39, QED 0.28
Compound (SMILES): CC(C)(C)C(=O)Nc1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)cc1C#N
InChIKey: KSJQOSXAKMGPBK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at CB2 receptor
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 458.78, ALogP 7.23, HBA 3, HBD 1, PSA 65.78, QED 0.45
Compound (SMILES): N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1NC(=O)c1ccc(F)c(F)c1
InChIKey: SVXRSXKESZVKBA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at CB2 receptor
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 514.75, ALogP 7.78, HBA 3, HBD 1, PSA 65.78, QED 0.3
Compound (SMILES): CC(C)(C)N1CCN(c2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc2C#N)CC1
InChIKey: TXKVDQBPLCHMEA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at CB2 receptor
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 465.43, ALogP 6.51, HBA 4, HBD 0, PSA 43.16, QED 0.44
Compound (SMILES): CC(C)(C)C(=O)N1CCN(c2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc2C#N)CC1
InChIKey: HBQAIROLYJEHCY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at CB2 receptor
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 493.44, ALogP 6.29, HBA 4, HBD 0, PSA 60.23, QED 0.43
Compound (SMILES): N[C@@H]1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)C1
InChIKey: VSXDSBHUFXBAHM-OAQYLSRUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR expressed in insect Sf9 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 456.53, ALogP 3.54, HBA 8, HBD 2, PSA 89.3, QED 0.41
Compound (SMILES): N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccccc2Cl)nc1N1CCN(S(=O)(=O)c2cc(F)cc(F)c2)CC1
InChIKey: ZSBIGUGIJAVIGY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at CB2 receptor
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 585.46, ALogP 6.38, HBA 5, HBD 0, PSA 77.3, QED 0.27
Compound (SMILES): N[C@H]1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)C1
InChIKey: VSXDSBHUFXBAHM-NRFANRHFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR expressed in insect Sf9 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 456.53, ALogP 3.54, HBA 8, HBD 2, PSA 89.3, QED 0.41
Compound (SMILES): CC(C)N1CCN(c2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc2C#N)C(=O)C1=O
InChIKey: XFSVDKVGSJGSCU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at CB2 receptor
Measurement: IC50 = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 479.37, ALogP 5.18, HBA 4, HBD 0, PSA 77.3, QED 0.48
Compound (SMILES): NCC1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIKey: PHYKCHVITBAQIF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR expressed in insect Sf9 cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 484.58, ALogP 4.18, HBA 8, HBD 2, PSA 89.3, QED 0.36
Compound (SMILES): CC(C)(C)C#Cc1nc(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)cc1C#N
InChIKey: NLSGMYCEBUYLOL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at CB2 receptor
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 405.33, ALogP 6.99, HBA 2, HBD 0, PSA 36.68, QED 0.43
Compound (SMILES): CC(C)(O)C#Cc1nc(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)cc1C#N
InChIKey: BRQVTPIRIXMLAJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at CB2 receptor
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 407.3, ALogP 5.72, HBA 3, HBD 1, PSA 56.91, QED 0.55
Compound (SMILES): CCC(N)(C#Cc1nc(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)cc1C#N)CC
InChIKey: WFCZPOAKONTBIC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at CB2 receptor
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 434.37, ALogP 6.46, HBA 3, HBD 1, PSA 62.7, QED 0.48
Compound (SMILES): CNC1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIKey: MLYHNVDOBUQIID-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR expressed in insect Sf9 cells
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 484.58, ALogP 4.19, HBA 8, HBD 2, PSA 75.31, QED 0.36
Compound (SMILES): N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccccc2Cl)nc1-c1cccnc1
InChIKey: TVYVHVQOGZGIBA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at CB2 receptor
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 402.28, ALogP 6.66, HBA 3, HBD 0, PSA 49.57, QED 0.39
Compound (SMILES): OCCNC1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIKey: YVHIBMWTWVBAAS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR expressed in insect Sf9 cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 514.61, ALogP 3.56, HBA 9, HBD 3, PSA 95.54, QED 0.28
Compound (SMILES): N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccccc2Cl)nc1-c1cncnc1
InChIKey: JQUXVCVKPJKGRX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at CB2 receptor
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 403.27, ALogP 6.05, HBA 4, HBD 0, PSA 62.46, QED 0.42
Compound (SMILES): Cn1cc(-c2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc2C#N)cn1
InChIKey: ZMQCBXIINVZMFN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at CB2 receptor
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 405.29, ALogP 5.99, HBA 4, HBD 0, PSA 54.5, QED 0.42
Compound (SMILES): CS(=O)(=O)CCNC1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIKey: XFUGKGRUXXJRJA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR expressed in insect Sf9 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 576.7, ALogP 3.61, HBA 10, HBD 2, PSA 109.45, QED 0.26
Compound (SMILES): NC(=O)c1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1Oc1ccc(F)c(F)c1
InChIKey: HQPPJTUGTUANCS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at CB2 receptor
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 505.74, ALogP 7.55, HBA 3, HBD 1, PSA 65.21, QED 0.3
Compound (SMILES): CC(C)NC(=O)c1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1Oc1ccc(F)c(F)c1
InChIKey: RWZVVBVAUPBWHG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at CB2 receptor
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 547.82, ALogP 8.58, HBA 3, HBD 1, PSA 51.22, QED 0.26
Compound (SMILES): CN(C)NC(=O)c1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1Oc1ccc(F)c(F)c1
InChIKey: GJYAHGCCGZMMCK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at CB2 receptor
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 548.8, ALogP 7.65, HBA 4, HBD 1, PSA 54.46, QED 0.25
Compound (SMILES): CN(C)C1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIKey: NLZSXRKDMHPVOQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR expressed in insect Sf9 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 498.61, ALogP 4.54, HBA 8, HBD 1, PSA 66.52, QED 0.36
Compound (SMILES): CNN(C)C(=O)c1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1Oc1ccc(F)c(F)c1
InChIKey: KLRIKMQKTSWQHL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at CB2 receptor
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 548.8, ALogP 7.65, HBA 4, HBD 1, PSA 54.46, QED 0.25
Compound (SMILES): CC(=O)NC1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIKey: VNSGZPKJDBAOQI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR expressed in insect Sf9 cells
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 512.59, ALogP 4.11, HBA 8, HBD 2, PSA 92.38, QED 0.34
Compound (SMILES): O=C(CO)NC1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIKey: VWQGZWGCZQZISM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR expressed in insect Sf9 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 528.59, ALogP 3.08, HBA 9, HBD 3, PSA 112.61, QED 0.28
Compound (SMILES): CC1(N)CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIKey: XBSPHUIHEWDMHZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR expressed in insect Sf9 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 484.58, ALogP 4.32, HBA 8, HBD 2, PSA 89.3, QED 0.37
Compound (SMILES): Fc1cccc(COc2ccc(Nc3ncnn4ccc(CN5CCCNCC5)c34)cc2Cl)c1
InChIKey: HRJCFUJRPZRZAO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR expressed in insect Sf9 cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 480.98, ALogP 4.64, HBA 7, HBD 2, PSA 66.72, QED 0.4
Compound (SMILES): NC1CCN(Cc2ccn3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)CC1
InChIKey: ZZRGSHVUZJRFKX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR expressed in insect Sf9 cells
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 480.98, ALogP 4.77, HBA 7, HBD 2, PSA 80.71, QED 0.4
Compound (SMILES): COc1cn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c2c1CN1CCCNCC1
InChIKey: YDACLKUOFPGAGO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR expressed in insect Sf9 cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 500.58, ALogP 3.81, HBA 9, HBD 2, PSA 84.54, QED 0.35
Compound (SMILES): COc1cn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c2c1CN1CCC(N)CC1
InChIKey: JKJHAFYDAMDTAT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR expressed in insect Sf9 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 500.58, ALogP 3.94, HBA 9, HBD 2, PSA 98.53, QED 0.35
Compound (SMILES): NC1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5ccccn5)c4)c23)CC1
InChIKey: NLIUCSKZGNJKGU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR expressed in insect Sf9 cells
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 453.55, ALogP 3.19, HBA 9, HBD 2, PSA 102.19, QED 0.41
Compound (SMILES): NC1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccnc5)c4)c23)CC1
InChIKey: SRIYNYFAYVOGRJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR expressed in insect Sf9 cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 453.55, ALogP 3.19, HBA 9, HBD 2, PSA 102.19, QED 0.41
Compound (SMILES): NC1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5ccncc5)c4)c23)CC1
InChIKey: DBBVLPYZSAWTHY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR expressed in insect Sf9 cells
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 453.55, ALogP 3.19, HBA 9, HBD 2, PSA 102.19, QED 0.41
Compound (SMILES): Cc1cncc(Cn2ncc3cc(Nc4ncnn5ccc(CN6CCC(N)CC6)c45)ccc32)c1
InChIKey: WUPUQIUJIDRWAX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR expressed in insect Sf9 cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 467.58, ALogP 3.5, HBA 9, HBD 2, PSA 102.19, QED 0.39
Compound (SMILES): NC1CCN(Cc2ccn3ncnc(Nc4ccc(OCc5cccnc5)c(Cl)c4)c23)CC1
InChIKey: VTBGXVHIEWGJBV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR expressed in insect Sf9 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 463.97, ALogP 4.02, HBA 8, HBD 2, PSA 93.6, QED 0.43
Compound (SMILES): Cc1cncc(COc2ccc(Nc3ncnn4ccc(CN5CCC(N)CC5)c34)cc2Cl)c1
InChIKey: NUJUYKXECYPXAW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR expressed in insect Sf9 cells
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 478, ALogP 4.33, HBA 8, HBD 2, PSA 93.6, QED 0.41
Compound (SMILES): NC1CCN(Cc2ccn3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1
InChIKey: MUDNFYFQYCKQEI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR expressed in insect Sf9 cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 463.97, ALogP 4.02, HBA 8, HBD 2, PSA 93.6, QED 0.43
Compound (SMILES): NC1CCN(Cc2ccn3ncnc(Nc4ccc(OCc5cnccn5)c(Cl)c4)c23)CC1
InChIKey: YNFCRDTVTDENKG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR expressed in insect Sf9 cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 464.96, ALogP 3.42, HBA 9, HBD 2, PSA 106.49, QED 0.43
Compound (SMILES): NC1CCN(Cc2ccn3ncnc(Nc4ccc(OCc5cccc[n+]5[O-])c(Cl)c4)c23)CC1
InChIKey: XJKTUTUQMCPTDY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR expressed in insect Sf9 cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 479.97, ALogP 3.26, HBA 8, HBD 2, PSA 107.65, QED 0.31
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCc3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: CYAPFFVOYRXNFZ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 405.48, ALogP 3.83, HBA 5, HBD 3, PSA 95.69, QED 0.42
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCCc3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: MEWQGNPVNKWBSS-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 419.51, ALogP 3.88, HBA 5, HBD 3, PSA 95.69, QED 0.4
Compound (SMILES): O=C(NCCCc1n[nH]c(=S)[nH]1)c1ccc(OCc2ccnc3ccccc23)cc1
InChIKey: AZDMTLYFRFXZGD-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki > 4501 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 419.51, ALogP 3.96, HBA 5, HBD 3, PSA 95.69, QED 0.3
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC(C)(C)Cc3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: FRIRYAGACGIOFP-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki > 4501 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 447.56, ALogP 4.65, HBA 5, HBD 3, PSA 95.69, QED 0.36
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(Cc4n[nH]c(=S)[nH]4)CCOCC3)cc2)c2ccccc2n1
InChIKey: BYQIIKCYPGKHOY-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki = 2105 nM (pChEMBL 5.679999828338623)
Descriptors: MW 489.6, ALogP 4.42, HBA 6, HBD 3, PSA 104.92, QED 0.33
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(Cc4n[nH]c(=S)[nH]4)CCN(C(=O)OC(C)(C)C)CC3)cc2)c2ccccc2n1
InChIKey: JCIVWVZJOHHYOB-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki > 4501 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 588.73, ALogP 5.65, HBA 7, HBD 3, PSA 125.23, QED 0.24
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CCC[C@@H]3c3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: XDKBCKDIDNIGIV-RBBKRZOGSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki > 4501 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 459.58, ALogP 4.97, HBA 5, HBD 3, PSA 95.69, QED 0.35
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3c3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: WUGZBWFREMAISJ-LADGPHEKSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki > 4501 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 560.68, ALogP 5.04, HBA 7, HBD 3, PSA 125.23, QED 0.28
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CNC[C@@H]3c3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: FREFRJYSKQLKFN-PZJWPPBQSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki > 4501 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 460.56, ALogP 3.39, HBA 6, HBD 4, PSA 107.72, QED 0.33
Compound (SMILES): CC(=O)N1C[C@H](c2n[nH]c(=S)[nH]2)[C@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: CXRXRCFYUZTJSR-JTHBVZDNSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki > 4501 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 502.6, ALogP 3.65, HBA 6, HBD 3, PSA 116, QED 0.35
Compound (SMILES): CCCN1C[C@H](c2n[nH]c(=S)[nH]2)[C@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: DRAXUTSANKJHDR-LADGPHEKSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki > 4501 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 502.64, ALogP 4.51, HBA 6, HBD 3, PSA 98.93, QED 0.31
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CCOC[C@@H]3c3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: XZCDAPHMYWQDPY-RBBKRZOGSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki > 4501 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 475.57, ALogP 4.21, HBA 6, HBD 3, PSA 104.92, QED 0.36
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CCNC[C@@H]3c3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: MOMCZJRIDPUOBK-RBBKRZOGSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki > 4501 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 474.59, ALogP 3.78, HBA 6, HBD 4, PSA 107.72, QED 0.32
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(=O)OC(C)(C)C)CC[C@@H]3c3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: IMAXZHZQJLQAFI-UKILVPOCSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki > 4501 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 574.71, ALogP 5.43, HBA 7, HBD 3, PSA 125.23, QED 0.26
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CNCC[C@@H]3c3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: ONXPGSKZKJFIFD-RBBKRZOGSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki > 4501 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 474.59, ALogP 3.78, HBA 6, HBD 4, PSA 107.72, QED 0.32
Compound (SMILES): CC(=O)N1CC[C@H](c2n[nH]c(=S)[nH]2)[C@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: DAUHEXDIKFZUFM-LADGPHEKSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki > 4501 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 516.63, ALogP 4.04, HBA 6, HBD 3, PSA 116, QED 0.33
Compound (SMILES): CCCN1CC[C@H](c2n[nH]c(=S)[nH]2)[C@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: HUKXOIMLTBNTPV-UKILVPOCSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki > 4501 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 516.67, ALogP 4.9, HBA 6, HBD 3, PSA 98.93, QED 0.29
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(S(C)(=O)=O)CC[C@@H]3c3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: QOMQSCJPJZHYPI-JTHBVZDNSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki > 4501 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 552.68, ALogP 3.45, HBA 7, HBD 3, PSA 133.07, QED 0.3
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C)CC[C@@H]3c3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: HOQRRVLBMMILPN-JTHBVZDNSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki > 4501 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 488.62, ALogP 4.12, HBA 6, HBD 3, PSA 98.93, QED 0.35
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(C)C)CC[C@@H]3c3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: NBEQYTSXQZAREJ-UKILVPOCSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki > 4501 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 516.67, ALogP 4.9, HBA 6, HBD 3, PSA 98.93, QED 0.3
Compound (SMILES): C#CCN1CC[C@H](c2n[nH]c(=S)[nH]2)[C@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: GQPOMTPZRNEORO-UKILVPOCSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki > 4501 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 512.64, ALogP 4.12, HBA 6, HBD 3, PSA 98.93, QED 0.25
Compound (SMILES): Cc1cc(COc2ccc([C@]3(N)CCN([C@H](CC(C)C)c4n[nH]c(=S)[nH]4)C3=O)cc2)c2ccccc2n1
InChIKey: DXSANODVHPAKSB-UFHPHHKVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 516.67, ALogP 5.08, HBA 6, HBD 3, PSA 112.92, QED 0.28
Compound (SMILES): c1cnn(-c2ccc([C@@H]3CN4CCC[C@@H]4c4cc(OCCCN5CCOCC5)ccc43)cc2)c1
InChIKey: JCEWQICHOLLRDL-WUFINQPMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 458.61, ALogP 4.26, HBA 6, HBD 0, PSA 42.76, QED 0.5
Compound (SMILES): c1cn(-c2ccc([C@@H]3CN4CCC[C@@H]4c4cc(OCCCN5CCOCC5)ccc43)cc2)cn1
InChIKey: SURMDNBXOGRWFS-WUFINQPMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 458.61, ALogP 4.26, HBA 6, HBD 0, PSA 42.76, QED 0.5
Compound (SMILES): c1cc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCCCC4)ccc32)ccn1
InChIKey: UYUUPTYHSLMCNS-LOSJGSFVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 391.56, ALogP 4.62, HBA 4, HBD 0, PSA 28.6, QED 0.67
Compound (SMILES): c1cncc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCCCC4)ccc32)c1
InChIKey: CAISPEIKDAWTHS-LOSJGSFVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 391.56, ALogP 4.62, HBA 4, HBD 0, PSA 28.6, QED 0.67
Compound (SMILES): c1cncc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCOCC4)ccc32)c1
InChIKey: VZXHLVQQUPAPMN-BJKOFHAPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 393.53, ALogP 3.47, HBA 5, HBD 0, PSA 37.83, QED 0.7
Compound (SMILES): c1ccc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCCCC4)ccc32)nc1
InChIKey: BDWXFGZMHKOMCV-ILBGXUMGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 391.56, ALogP 4.62, HBA 4, HBD 0, PSA 28.6, QED 0.67
Compound (SMILES): c1ccc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCOCC4)ccc32)nc1
InChIKey: YSPPECQFRDJSGQ-ISKFKSNPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 393.53, ALogP 3.47, HBA 5, HBD 0, PSA 37.83, QED 0.7
Compound (SMILES): c1cnc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCOCC4)ccc32)cn1
InChIKey: QZAZDEDVSZZTPR-FYYLOGMGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 394.52, ALogP 2.86, HBA 6, HBD 0, PSA 50.72, QED 0.7
Compound (SMILES): c1csc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCCCC4)ccc32)c1
InChIKey: FJWNUBKVWQZAGY-DHIUTWEWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 396.6, ALogP 5.29, HBA 4, HBD 0, PSA 15.71, QED 0.62
Compound (SMILES): c1csc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCOCC4)ccc32)c1
InChIKey: OBOJTPPADQUWFB-FGZHOGPDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 398.57, ALogP 4.13, HBA 5, HBD 0, PSA 24.94, QED 0.68
Compound (SMILES): CC(OC(=O)Nc1cnoc1-c1ccc(CSCCC(=O)O)cc1)c1ccccc1Cl
InChIKey: BZXVIJFDXYBSIG-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61794
Assay: Antagonist activity at LPA1 receptor in rat hepatic stellate cells assessed as inhibition of lysophosphatidic acid-induced intracellular calcium influx
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 460.94, ALogP 6.01, HBA 6, HBD 2, PSA 101.66, QED 0.38
Compound (SMILES): c1cc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCCCC4)ccc32)cs1
InChIKey: LPYJYKOCMFIQCD-BJKOFHAPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 396.6, ALogP 5.29, HBA 4, HBD 0, PSA 15.71, QED 0.62
Compound (SMILES): CC(OC(=O)Nc1conc1-c1ccc(CSCCC(=O)O)cc1)c1ccccc1Cl
InChIKey: SDOSDDJQFQQVLN-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61794
Assay: Antagonist activity at LPA1 receptor in rat hepatic stellate cells assessed as inhibition of lysophosphatidic acid-induced intracellular calcium influx
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 460.94, ALogP 6.01, HBA 6, HBD 2, PSA 101.66, QED 0.38
Compound (SMILES): c1cc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCOCC4)ccc32)cs1
InChIKey: KAZRKJFTFFKZLF-XZOQPEGZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 398.57, ALogP 4.13, HBA 5, HBD 0, PSA 24.94, QED 0.68
Compound (SMILES): c1ncc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCOCC4)ccc32)s1
InChIKey: VYEDDDWXKRDQRX-NHCUHLMSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 399.56, ALogP 3.53, HBA 6, HBD 0, PSA 37.83, QED 0.7
Compound (SMILES): c1csc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCOCC4)ccc32)n1
InChIKey: QMAAXHLTCZIRDL-NHCUHLMSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 399.56, ALogP 3.53, HBA 6, HBD 0, PSA 37.83, QED 0.7
Compound (SMILES): CC(OC(=O)Nc1ccccc1-c1ccc(CSCCC(=O)O)cc1)c1ccccc1Cl
InChIKey: AVXXLUPPYOJIOV-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61794
Assay: Antagonist activity at LPA1 receptor in rat hepatic stellate cells assessed as inhibition of lysophosphatidic acid-induced intracellular calcium influx
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 469.99, ALogP 7.02, HBA 4, HBD 2, PSA 75.63, QED 0.33
Compound (SMILES): c1cc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCOCC4)ccc32)[nH]n1
InChIKey: QYLHCEYSEGRWNL-IFMALSPDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 382.51, ALogP 2.79, HBA 5, HBD 1, PSA 53.62, QED 0.78
Compound (SMILES): c1ccn2c([C@@H]3CN4CCC[C@@H]4c4cc(OCCCN5CCOCC5)ccc43)cnc2c1
InChIKey: ZQTMZQQRQHGNJG-DNQXCXABSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 432.57, ALogP 3.72, HBA 6, HBD 0, PSA 42.24, QED 0.56
Compound (SMILES): CC(OC(=O)Nc1conc1-c1ccc(CSCCS(=O)(=O)O)cc1)c1ccccc1Cl
InChIKey: BBAUSNASLABTDO-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61794
Assay: Antagonist activity at LPA1 receptor in rat hepatic stellate cells assessed as inhibition of lysophosphatidic acid-induced intracellular calcium influx
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 496.99, ALogP 5.43, HBA 7, HBD 2, PSA 118.73, QED 0.3
Compound (SMILES): CC(OC(=O)Nc1conc1-c1ccc(CS(=O)(=O)CCC(=O)O)cc1)c1ccccc1Cl
InChIKey: BLCOTOQYDQOJFM-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61794
Assay: Antagonist activity at LPA1 receptor in rat hepatic stellate cells assessed as inhibition of lysophosphatidic acid-induced intracellular calcium influx
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 492.94, ALogP 4.69, HBA 7, HBD 2, PSA 135.8, QED 0.44
Compound (SMILES): CC(OC(=O)Nc1conc1-c1ccc(CCCCC(=O)O)cc1)c1ccccc1Cl
InChIKey: JXCPADMQNWAIJT-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61794
Assay: Antagonist activity at LPA1 receptor in rat hepatic stellate cells assessed as inhibition of lysophosphatidic acid-induced intracellular calcium influx
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 442.9, ALogP 6.1, HBA 5, HBD 2, PSA 101.66, QED 0.39
Compound (SMILES): CC(OC(=O)Nc1conc1-c1ccc(CCC(C)(C)CC(=O)O)cc1)c1ccccc1Cl
InChIKey: VCTGKBNGUMRKTK-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61794
Assay: Antagonist activity at LPA1 receptor in rat hepatic stellate cells assessed as inhibition of lysophosphatidic acid-induced intracellular calcium influx
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 470.95, ALogP 6.74, HBA 5, HBD 2, PSA 101.66, QED 0.36
Compound (SMILES): CC(OC(=O)Nc1conc1-c1ccc(NC(=O)CCC(=O)O)cc1)c1ccccc1Cl
InChIKey: OMOMFBJGKABUGF-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61794
Assay: Antagonist activity at LPA1 receptor in rat hepatic stellate cells assessed as inhibition of lysophosphatidic acid-induced intracellular calcium influx
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 457.87, ALogP 5.11, HBA 6, HBD 3, PSA 130.76, QED 0.43
Compound (SMILES): CC(OC(=O)Nc1conc1-c1ccc(CCSCC(=O)O)cc1)c1ccccc1Cl
InChIKey: CPRHYQZJJSPUOG-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61794
Assay: Antagonist activity at LPA1 receptor in rat hepatic stellate cells assessed as inhibition of lysophosphatidic acid-induced intracellular calcium influx
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 460.94, ALogP 5.67, HBA 6, HBD 2, PSA 101.66, QED 0.4
Compound (SMILES): CC(OC(=O)Nc1conc1-c1ccc(CSCCC(=O)O)cc1)C1=C(Cl)CCCC1
InChIKey: RXDYETAEWGWCSO-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61794
Assay: Antagonist activity at LPA1 receptor in rat hepatic stellate cells assessed as inhibition of lysophosphatidic acid-induced intracellular calcium influx
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 464.97, ALogP 6.05, HBA 6, HBD 2, PSA 101.66, QED 0.43
Compound (SMILES): CC(OC(=O)Nc1conc1-c1ccc(CSCCC(=O)O)cc1)C1=C(Cl)CCC1
InChIKey: RXTLJHATTIUSHW-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61794
Assay: Antagonist activity at LPA1 receptor in rat hepatic stellate cells assessed as inhibition of lysophosphatidic acid-induced intracellular calcium influx
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 450.94, ALogP 5.66, HBA 6, HBD 2, PSA 101.66, QED 0.47
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCNC3C(=O)O
InChIKey: GHEBCEHFQAHKRP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 246.27, ALogP 1.45, HBA 3, HBD 3, PSA 74.35, QED 0.75
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)C1CCN(C1)C3C(=O)O
InChIKey: YRWZXBDQPAUWNA-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16644
Assay: Inhibition of MK3
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 272.3, ALogP 2.11, HBA 3, HBD 2, PSA 65.56, QED 0.88
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)C1CCCN(C1)C3C(=O)O
InChIKey: BDRAYCVSLZSFNY-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: Inhibition of PRAK
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 286.33, ALogP 2.5, HBA 3, HBD 2, PSA 65.56, QED 0.89
Compound (SMILES): CCOC(=O)N1CC(C)(C)CS/C1=N\c1ccccc1C(C)C
InChIKey: RQJGPNVEXHNLIT-MNDPQUGUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 334.49, ALogP 5.03, HBA 4, HBD 0, PSA 41.9, QED 0.78
Compound (SMILES): COC(=O)COc1ccc(Cl)cc1C1CCCCC1
InChIKey: AZDVRVGZFMVXTH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity at prostanoid DP receptor
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 282.77, ALogP 3.94, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): OCCOc1ccc(Cl)cc1C1CCCCC1
InChIKey: DOLDETHAGSUYKE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity at prostanoid DP receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 254.76, ALogP 3.76, HBA 2, HBD 1, PSA 29.46, QED 0.89
Compound (SMILES): CS(=O)(=O)NC(=O)COc1ccc(Cl)cc1C1CCCCC1
InChIKey: UFDNRXIHSHKMNT-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity at prostanoid DP receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 345.85, ALogP 2.84, HBA 4, HBD 1, PSA 72.47, QED 0.89
Compound (SMILES): Clc1ccc(OCc2nnn[nH]2)c(C2CCCCC2)c1
InChIKey: QSGUVDGORSJIRO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity at prostanoid DP receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 292.77, ALogP 3.48, HBA 4, HBD 1, PSA 63.69, QED 0.94
Compound (SMILES): O=C(O)CCOc1ccc(Cl)cc1C1CCCCC1
InChIKey: ZHWIAECJQUFYPY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PG2 from human CRTh2 receptor expressed in CHO cells
Measurement: Ki = 799 nM (pChEMBL 6.099999904632568)
Descriptors: MW 282.77, ALogP 4.24, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): O=C(O)CCCOc1ccc(Cl)cc1C1CCCCC1
InChIKey: BDEUQTBTFVDWEA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PG2 from human CRTh2 receptor expressed in CHO cells
Measurement: Ki = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 296.79, ALogP 4.63, HBA 2, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): C[C@H](Oc1ccc(Cl)cc1C1CCCCC1)C(=O)O
InChIKey: ZZLKPPSJSXVBKA-JTQLQIEISA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity at prostanoid DP receptor
Measurement: Ki = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 282.77, ALogP 4.24, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): C[C@@H](Oc1ccc(Cl)cc1C1CCCCC1)C(=O)O
InChIKey: ZZLKPPSJSXVBKA-SNVBAGLBSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PG2 from human CRTh2 receptor expressed in CHO cells
Measurement: Ki = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 282.77, ALogP 4.24, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): O=C(O)COc1ccccc1C1CCCCC1
InChIKey: SIYNBMWECIIUOX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PG2 from human CRTh2 receptor expressed in CHO cells
Measurement: Ki = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 234.29, ALogP 3.2, HBA 2, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): O=C(O)COc1ccc(Br)cc1C1CCCCC1
InChIKey: ZWQTTYNQLIMKNE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity at prostanoid DP receptor
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 313.19, ALogP 3.96, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): O=C(O)COc1ccc(F)cc1C1CCCCC1
InChIKey: QBBFFBYIFRGECW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PG2 from human CRTh2 receptor expressed in CHO cells
Measurement: Ki = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 252.28, ALogP 3.34, HBA 2, HBD 1, PSA 46.53, QED 0.89
Compound (SMILES): O=C(O)COc1ccc(C(F)(F)F)cc1C1CCCCC1
InChIKey: VMOIZOKNWWJLCU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PG2 from human CRTh2 receptor expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 302.29, ALogP 4.22, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): N#Cc1ccc(OCC(=O)O)c(C2CCCCC2)c1
InChIKey: YLYPWLBTNPRZEM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PG2 from human CRTh2 receptor expressed in CHO cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 259.3, ALogP 3.07, HBA 3, HBD 1, PSA 70.32, QED 0.9
Compound (SMILES): Cc1ccc(OCC(=O)O)c(C2CCCCC2)c1
InChIKey: QMGSFVNEZAIRGD-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PG2 from human CRTh2 receptor expressed in CHO cells
Measurement: Ki = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 248.32, ALogP 3.51, HBA 2, HBD 1, PSA 46.53, QED 0.89
Compound (SMILES): COc1ccc(OCC(=O)O)c(C2CCCCC2)c1
InChIKey: PJEFVLZYUWCSGF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PG2 from human CRTh2 receptor expressed in CHO cells
Measurement: Ki = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 264.32, ALogP 3.21, HBA 3, HBD 1, PSA 55.76, QED 0.89
Compound (SMILES): O=C(O)COc1ccc(-c2ccc(F)cc2)cc1C1CCCCC1
InChIKey: PHEMHGURIBIMIT-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity at prostanoid DP receptor
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 328.38, ALogP 5, HBA 2, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): O=C(O)COc1ccc(Cl)cc1C1CCCC1
InChIKey: GOFMJZFPLZWDOU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity at prostanoid DP receptor
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 254.71, ALogP 3.46, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): O=C(O)COc1ccc(Cl)cc1C1CCCCCC1
InChIKey: JEPDINCGXLHLDF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against CRTh2 receptor in human eosinophils assessed as cell shape change
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 282.77, ALogP 4.24, HBA 2, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): CC1(c2cc(Cl)ccc2OCC(=O)O)CCCCC1
InChIKey: KXQIDGUEPXCGEV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity at prostanoid DP receptor
Measurement: Ki = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 282.77, ALogP 4.03, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): C=CCc1cc(Cl)ccc1OCC(=O)O
InChIKey: SUGLMNNOLUZPQE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity at prostanoid DP receptor
Measurement: Ki = 4740 nM (pChEMBL 5.320000171661377)
Descriptors: MW 226.66, ALogP 2.53, HBA 2, HBD 1, PSA 46.53, QED 0.79
Compound (SMILES): Cc1cc(Cl)ccc1OCC(=O)O
InChIKey: WHKUVVPPKQRRBV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity at prostanoid DP receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 200.62, ALogP 2.11, HBA 2, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): O=C(O)COc1ccc(Cl)cc1C1CCCCC1
InChIKey: OGVODSDQXYUSDP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity at prostanoid DP receptor
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 268.74, ALogP 3.85, HBA 2, HBD 1, PSA 46.53, QED 0.9