lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)c1ccc(C(=O)OCC2(CO)C/C(=C\c3cn(C)c4ccccc34)C(=O)O2)cc1
InChIKey: OTCSXQIUVAXJNR-LDADJPATSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from RasGRP3 expressed in cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 434.49, ALogP 3.16, HBA 7, HBD 1, PSA 81, QED 0.47
Compound (SMILES): COc1ccc(C(=O)OCC2(CO)C/C(=C\c3ccccn3)C(=O)O2)cc1
InChIKey: YYDMEIVVYUPBAW-XNTDXEJSSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from RasGRP3 expressed in cells
Measurement: Ki = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 369.37, ALogP 2.01, HBA 7, HBD 1, PSA 94.95, QED 0.61
Compound (SMILES): COc1ccc(C(=O)OCC2(CO)C/C(=C/c3ccccn3)C(=O)O2)cc1
InChIKey: YYDMEIVVYUPBAW-GDNBJRDFSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from RasGRP3 expressed in cells
Measurement: Ki = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 369.37, ALogP 2.01, HBA 7, HBD 1, PSA 94.95, QED 0.61
Compound (SMILES): COc1ccc(C(=O)OCC2(CO)C/C(=C\c3cccnc3)C(=O)O2)cc1
InChIKey: YNVMEESJFVULDO-CXUHLZMHSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from RasGRP3 expressed in cells
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 369.37, ALogP 2.01, HBA 7, HBD 1, PSA 94.95, QED 0.61
Compound (SMILES): COc1ccc(C(=O)OCC2(CO)C/C(=C/c3cccnc3)C(=O)O2)cc1
InChIKey: YNVMEESJFVULDO-SXGWCWSVSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from RasGRP3 expressed in cells
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 369.37, ALogP 2.01, HBA 7, HBD 1, PSA 94.95, QED 0.61
Compound (SMILES): CCCC(CCC)C(=O)OCC1(CO)C/C(=C\c2ccccn2)C(=O)O1
InChIKey: AQBGEPKQGPTWMX-LFIBNONCSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from RasGRP3 expressed in cells
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 361.44, ALogP 2.9, HBA 6, HBD 1, PSA 85.72, QED 0.54
Compound (SMILES): CCCC(CCC)C(=O)OCC1(CO)C/C(=C/c2ccccn2)C(=O)O1
InChIKey: AQBGEPKQGPTWMX-WJDWOHSUSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from RasGRP3 expressed in cells
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 361.44, ALogP 2.9, HBA 6, HBD 1, PSA 85.72, QED 0.54
Compound (SMILES): CCCC(CCC)C(=O)OCC1(CO)C/C(=C\c2cccnc2)C(=O)O1
InChIKey: AZRVQVNCYCMXGY-LICLKQGHSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from RasGRP3 expressed in cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 361.44, ALogP 2.9, HBA 6, HBD 1, PSA 85.72, QED 0.54
Compound (SMILES): CCCC(CCC)C(=O)OCC1(CO)C/C(=C/c2cccnc2)C(=O)O1
InChIKey: AZRVQVNCYCMXGY-YVLHZVERSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from RasGRP3 expressed in cells
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 361.44, ALogP 2.9, HBA 6, HBD 1, PSA 85.72, QED 0.54
Compound (SMILES): CCCC(CCC)C(=O)OCC1(CO)C/C(=C\c2ccncc2)C(=O)O1
InChIKey: WYHSZXXDFKLCGM-GZTJUZNOSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from RasGRP3 expressed in cells
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 361.44, ALogP 2.9, HBA 6, HBD 1, PSA 85.72, QED 0.54
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cccnc3)ccc2[nH]1
InChIKey: KWSSMBHDMXPYIA-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 281.32, ALogP 2.77, HBA 3, HBD 3, PSA 82.7, QED 0.69
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3ccccc3)ccc2[nH]1
InChIKey: NPQDLAMGUSTRMY-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 280.33, ALogP 3.37, HBA 2, HBD 3, PSA 69.81, QED 0.69
Compound (SMILES): Cc1ccc(-c2nsc(N3CCN(C(=O)Nc4ccccc4)CC3)n2)cc1
InChIKey: JZURMEWAIKSDNM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 20 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.49, ALogP 3.87, HBA 5, HBD 1, PSA 61.36, QED 0.75
Compound (SMILES): Cc1cccc(-c2nsc(N3CCN(C(=O)Nc4ccccc4)CC3)n2)c1
InChIKey: SXNPCJCDLDAYJJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 20 mins
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 379.49, ALogP 3.87, HBA 5, HBD 1, PSA 61.36, QED 0.75
Compound (SMILES): COc1ccc(-c2nsc(N3CCN(C(=O)Nc4ccccc4)CC3)n2)cc1
InChIKey: QSTJKXSBASUOCF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 20 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.49, ALogP 3.57, HBA 6, HBD 1, PSA 70.59, QED 0.73
Compound (SMILES): O=C(Nc1ccncc1)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: AJLZUVGTFWUIDB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 10 mins
Measurement: IC50 = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 366.45, ALogP 2.95, HBA 6, HBD 1, PSA 74.25, QED 0.77
Compound (SMILES): O=C(Nc1cccnc1)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: RCAFZHFLIBYWGO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Apparent inhibition of human FAAH expressed in CHO-K1 cells using ethanolamine 1-3[H] as substrate after 30 mins by liquid scintillation counting
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 366.45, ALogP 2.95, HBA 6, HBD 1, PSA 74.25, QED 0.77
Compound (SMILES): CCCC(CCC)C(=O)OCC1(CO)C/C(=C/c2ccncc2)C(=O)O1
InChIKey: WYHSZXXDFKLCGM-BOPFTXTBSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from RasGRP3 expressed in cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 361.44, ALogP 2.9, HBA 6, HBD 1, PSA 85.72, QED 0.54
Compound (SMILES): CCCC(CCC)C(=O)OCC1(CO)C/C(=C\c2ccc3ccccc3n2)C(=O)O1
InChIKey: DRXBCTFIEPSCHE-CPNJWEJPSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from RasGRP3 expressed in cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 411.5, ALogP 4.06, HBA 6, HBD 1, PSA 85.72, QED 0.49
Compound (SMILES): CCCC(CCC)C(=O)OCC1(CO)C/C(=C/c2ccc3ccccc3n2)C(=O)O1
InChIKey: DRXBCTFIEPSCHE-UYRXBGFRSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from RasGRP3 expressed in cells
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 411.5, ALogP 4.06, HBA 6, HBD 1, PSA 85.72, QED 0.49
Compound (SMILES): CCCC(CCC)C(=O)OCC1(CO)C/C(=C\c2cnc3ccccc3c2)C(=O)O1
InChIKey: NZYNTDGHNYYHKJ-UDWIEESQSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from RasGRP3 expressed in cells
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 411.5, ALogP 4.06, HBA 6, HBD 1, PSA 85.72, QED 0.49
Compound (SMILES): CCCC(CCC)C(=O)OCC1(CO)C/C(=C/c2cnc3ccccc3c2)C(=O)O1
InChIKey: NZYNTDGHNYYHKJ-NDENLUEZSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from RasGRP3 expressed in cells
Measurement: Ki = 32.2 nM (pChEMBL 7.489999771118164)
Descriptors: MW 411.5, ALogP 4.06, HBA 6, HBD 1, PSA 85.72, QED 0.49
Compound (SMILES): O=C(Nc1ncccn1)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: ZDADUOHWLCGTTC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 10 mins
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 367.44, ALogP 2.35, HBA 7, HBD 1, PSA 87.14, QED 0.76
Compound (SMILES): O=C(Nc1ccncn1)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: GELGBGXOTGHLQA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 10 mins
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 367.44, ALogP 2.35, HBA 7, HBD 1, PSA 87.14, QED 0.76
Compound (SMILES): COc1cc(NC(=O)N2CCN(c3nc(-c4ccccc4)ns3)CC2)ncn1
InChIKey: FSSQSECHPJLBSB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 10 mins
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 397.46, ALogP 2.36, HBA 8, HBD 1, PSA 96.37, QED 0.72
Compound (SMILES): N#Cc1cncnc1NC(=O)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: GRAWFCIXPWSUMP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 10 mins
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 392.45, ALogP 2.22, HBA 8, HBD 1, PSA 110.93, QED 0.73
Compound (SMILES): O=C(Nc1ccc(Cl)nn1)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: DEEYXHLCDLJBQC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 10 mins
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 401.88, ALogP 3, HBA 7, HBD 1, PSA 87.14, QED 0.73
Compound (SMILES): COc1cc2nc(N3CCC(N4CCCC4)CC3)nc(Nc3ccc(F)c(F)c3)c2cc1OC
InChIKey: SDLZTFYVGPVSQZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 receptor assessed as inhibition of CCL22-induced chemotaxis by bioluminescent assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 469.54, ALogP 4.73, HBA 7, HBD 1, PSA 62.75, QED 0.56
Compound (SMILES): COc1cc2nc(N3CCC(N4CCCC4)CC3)nc(Nc3cccc(Br)c3)c2cc1OC
InChIKey: HJQMVMHBYLQUMC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [121I]CCL22 from human CCR4 receptor by scintillation proximity assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 512.45, ALogP 5.22, HBA 7, HBD 1, PSA 62.75, QED 0.49
Compound (SMILES): COc1cc2nc(N3CCC(N4CCCC4)CC3)nc(Nc3ccc(Cl)cc3)c2cc1OC
InChIKey: HGXZQFOHAJZQST-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 receptor assessed as inhibition of CCL22-induced chemotaxis by bioluminescent assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 468, ALogP 5.11, HBA 7, HBD 1, PSA 62.75, QED 0.54
Compound (SMILES): COc1ccc(/C=C2/S/C(=N\c3nsc4ccccc34)NC2=O)cc1
InChIKey: CUYKYRMAYZIOKD-XNTDXEJSSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 (unknown origin)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 367.46, ALogP 4.2, HBA 6, HBD 1, PSA 63.58, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(N(Cc2ccc(C(=O)NCC(O)C(=O)O)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: CIDYLAWHEXYTGX-UHFFFAOYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Binding affinity to human cloned GIPR expressed in BHK cells
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 573.57, ALogP 5.3, HBA 5, HBD 4, PSA 128.2, QED 0.28
Compound (SMILES): Cc1cc(NC(=O)N(Cc2ccc(C(=O)NC[C@@H](O)C(=O)O)cc2)[C@H]2CC[C@H](C(C)(C)C)CC2)cc(C(F)(F)F)c1
InChIKey: OLGWNKHCHXVJMX-NQHRYMMQSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Binding affinity to human cloned GIPR expressed in BHK cells
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 577.64, ALogP 5.83, HBA 4, HBD 4, PSA 118.97, QED 0.31
Compound (SMILES): O=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2ccccc2)c2ccc(C3=CCCCC3)cc2)cc1
InChIKey: ZXQXWCSWONAZDK-HHHXNRCGSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Binding affinity to human cloned GIPR expressed in BHK cells
Measurement: IC50 = 1392 nM (pChEMBL 5.860000133514404)
Descriptors: MW 513.59, ALogP 5.06, HBA 4, HBD 4, PSA 118.97, QED 0.32
Compound (SMILES): O=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2cccc(Cl)c2)c2ccc(C3=CCCCC3)cc2)cc1
InChIKey: YAJKYUVXRYCKPC-HHHXNRCGSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Binding affinity to human cloned GIPR expressed in BHK cells
Measurement: IC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 548.04, ALogP 5.71, HBA 4, HBD 4, PSA 118.97, QED 0.27
Compound (SMILES): O=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2ccc(SC(F)(F)F)cc2)c2ccc(C3CCCCC3)cc2)cc1
InChIKey: REIGIHUHXDNPSA-HHHXNRCGSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Binding affinity to human cloned GIPR expressed in BHK cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 615.67, ALogP 6.76, HBA 5, HBD 4, PSA 118.97, QED 0.19
Compound (SMILES): N#Cc1ccc(NC(=O)N(Cc2ccc(C(=O)NC[C@@H](O)C(=O)O)cc2)c2ccc(C3CCCCC3)cc2)cc1C(F)(F)F
InChIKey: ANMUHQCUTMTNRH-MUUNZHRXSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Binding affinity to human cloned GIPR expressed in BHK cells
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 608.62, ALogP 6.04, HBA 5, HBD 4, PSA 142.76, QED 0.23
Compound (SMILES): CC(C)(C)c1cccc(NC(=O)N(Cc2ccc(C(=O)NC[C@@H](O)C(=O)O)cc2)c2ccc(C3CCCCC3)cc2)c1
InChIKey: AKFRCBAYXPRXSG-SSEXGKCCSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Binding affinity to human cloned GIPR expressed in BHK cells
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 571.72, ALogP 6.45, HBA 4, HBD 4, PSA 118.97, QED 0.24
Compound (SMILES): O=C(Nc1nccnn1)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: PSCPTSADLSBTCT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 10 mins
Measurement: IC50 = 2667 nM (pChEMBL 5.570000171661377)
Descriptors: MW 368.43, ALogP 1.74, HBA 8, HBD 1, PSA 100.03, QED 0.75
Compound (SMILES): O=C(Nc1cnccn1)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: ISTKOWJOJRORQE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 10 mins
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 367.44, ALogP 2.35, HBA 7, HBD 1, PSA 87.14, QED 0.76
Compound (SMILES): O=C(Nc1cccc2nsnc12)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: FLMDARMNUYRFMY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 10 mins
Measurement: IC50 = 2.02 nM (pChEMBL 8.699999809265137)
Descriptors: MW 423.53, ALogP 3.56, HBA 8, HBD 1, PSA 87.14, QED 0.54
Compound (SMILES): O=C(Nc1ccn[nH]1)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: RZQJFUXCPKGHDT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 10 mins
Measurement: IC50 = 1167 nM (pChEMBL 5.929999828338623)
Descriptors: MW 355.43, ALogP 2.28, HBA 6, HBD 2, PSA 90.04, QED 0.75
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)n[nH]1)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: KHMDATMNRPBGFF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 10 mins
Measurement: IC50 = 1037 nM (pChEMBL 5.980000019073486)
Descriptors: MW 431.53, ALogP 3.95, HBA 6, HBD 2, PSA 90.04, QED 0.51
Compound (SMILES): COc1cc2nc(N3CCC(N4CCCC4)CC3)nc(Nc3ccc(F)cc3)c2cc1OC
InChIKey: CMIJJLIIEAXIKA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 receptor assessed as inhibition of CCL22-induced chemotaxis by bioluminescent assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 451.55, ALogP 4.59, HBA 7, HBD 1, PSA 62.75, QED 0.59
Compound (SMILES): COc1cc2nc(N3CCC(N(C)CCCO)CC3)nc(Nc3ccc(Cl)cc3)c2cc1OC
InChIKey: COCWQKFCDRXFCL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 receptor assessed as inhibition of CCL22-induced chemotaxis by bioluminescent assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 486.02, ALogP 4.33, HBA 8, HBD 2, PSA 82.98, QED 0.46
Compound (SMILES): COc1cc2nc(N3CCC(N(C)CCCCO)CC3)nc(Nc3ccc(Cl)cc3)c2cc1OC
InChIKey: FULJKBQKEUBPBM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 receptor assessed as inhibition of CCL22-induced chemotaxis by bioluminescent assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 500.04, ALogP 4.72, HBA 8, HBD 2, PSA 82.98, QED 0.39
Compound (SMILES): O=C1OC(CO)(COC(=O)c2ccc([N+](=O)[O-])cc2)C/C1=C\c1ccc([N+](=O)[O-])cc1
InChIKey: CTDIJZYVAGFCLC-OQLLNIDSSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Binding affinity to RasGRP3
Measurement: Ki = 2.22 nM (pChEMBL 8.649999618530273)
Descriptors: MW 428.35, ALogP 2.42, HBA 9, HBD 1, PSA 159.11, QED 0.3
Compound (SMILES): COc1ccc2c3c1O[C@H]1c4c(c5cccc6c5n4CCC6)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314.CS(=O)(=O)O
InChIKey: SCHHZFFMPJPBEP-OZYXQCEOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Hartley guinea pig brain membrane
Measurement: Ki > 3670 nM (pChEMBL 5.434999942779541)
Descriptors: MW 468.6, ALogP 4.3, HBA 5, HBD 1, PSA 46.86, QED 0.62
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4c(c5cc(F)cc6c5n4CCC6)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: TYHUVMCMIRSIAI-KZNIJNHCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Antagonist activity at kappa opioid receptor in ddy mouse vas deferens assessed as inhibition of U-50,488H-induced electrically-stimulated contraction
Measurement: Kd = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 472.56, ALogP 4.13, HBA 5, HBD 2, PSA 57.86, QED 0.59
Compound (SMILES): O=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(C3CCCCC3)cc2)cc1
InChIKey: MRJZJRLNCMMRCZ-HHHXNRCGSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Binding affinity to human cloned GIPR expressed in BHK cells
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 584.5, ALogP 6.46, HBA 4, HBD 4, PSA 118.97, QED 0.23
Compound (SMILES): O=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2ccc3c(c2)C(F)(F)OC(F)(F)O3)c2ccc(C3=CCCCC3)cc2)cc1
InChIKey: SPYNVKYBDKGKEH-AREMUKBSSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Binding affinity to human cloned GIPR expressed in BHK cells
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 643.59, ALogP 6.07, HBA 6, HBD 4, PSA 137.43, QED 0.21
Compound (SMILES): O=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2cc(F)cc(C(F)(F)F)c2)c2ccc(C3=CCCCC3)cc2)cc1
InChIKey: YDAXDTSMRRYDQR-HHHXNRCGSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Binding affinity to human cloned GIPR expressed in BHK cells
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 599.58, ALogP 6.22, HBA 4, HBD 4, PSA 118.97, QED 0.22
Compound (SMILES): CSc1cccc(NC(=O)N(Cc2ccc(C(=O)NC[C@@H](O)C(=O)O)cc2)c2ccc(C3CCCCC3)cc2)c1
InChIKey: SYWXLIGCTNVJDM-MUUNZHRXSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Binding affinity to human cloned GIPR expressed in BHK cells
Measurement: IC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 561.7, ALogP 5.87, HBA 5, HBD 4, PSA 118.97, QED 0.23
Compound (SMILES): CS(=O)(=O)c1cc(NC(=O)N(Cc2ccc(C(=O)NC[C@@H](O)C(=O)O)cc2)c2ccc(C3=CCCCC3)cc2)ccc1OC(F)(F)F
InChIKey: MYHQPEVOOWDUDW-AREMUKBSSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Binding affinity to human cloned GIPR expressed in BHK cells
Measurement: IC50 = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 675.68, ALogP 5.36, HBA 7, HBD 4, PSA 162.34, QED 0.21
Compound (SMILES): CCCN1C(=O)NC2(CCN(Cc3cc4cnc(C#N)nc4n3CC(C)(C)C)CC2)C1=O
InChIKey: ROOAZSFNNONQFB-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 437.55, ALogP 2.65, HBA 7, HBD 1, PSA 107.15, QED 0.72
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: ZRXBBOAIQLVJAU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 10 mins
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 448.58, ALogP 4.68, HBA 7, HBD 1, PSA 74.25, QED 0.49
Compound (SMILES): Cc1cnc(NC(=O)N2CCN(c3nc(-c4ccccc4)ns3)CC2)s1
InChIKey: BZNBQGZECIIUCR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.51, ALogP 3.32, HBA 7, HBD 1, PSA 74.25, QED 0.75
Compound (SMILES): O=C(Nc1ccon1)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: BDANJOPHOBYPMQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 10 mins
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 356.41, ALogP 2.55, HBA 7, HBD 1, PSA 87.39, QED 0.78
Compound (SMILES): O=C(Nc1nn[nH]n1)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: DBZONAUQFSBVIB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 10 mins
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 357.4, ALogP 1.07, HBA 8, HBD 2, PSA 115.82, QED 0.72
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCCN1CCOCC1
InChIKey: PNIGLJQLNIHYSA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 kinase assessed as GST-Cdc25 phosphorylation by Western blot determination
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 489.96, ALogP 4.43, HBA 6, HBD 2, PSA 83.8, QED 0.41
Compound (SMILES): O=C1NC(=O)c2c1c(-c1c(Cl)cccc1Cl)cc1c2c2cc(O)ccc2n1CCCN1CCOCC1
InChIKey: VCILCSWAAWCHHY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 kinase assessed as GST-Cdc25 phosphorylation by Western blot determination
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 524.4, ALogP 5.08, HBA 6, HBD 2, PSA 83.8, QED 0.36
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1)cc1c2c2cc(O)ccc2n1CCCn1ccnc1
InChIKey: KSTJZQFBPSHFQK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 kinase assessed as GST-Cdc25 phosphorylation by Western blot determination
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 436.47, ALogP 4.34, HBA 6, HBD 2, PSA 89.15, QED 0.4
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCCn1ccnc1
InChIKey: PHEFAXAJDWAROH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 kinase assessed as GST-Cdc25 phosphorylation by Western blot determination
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 470.92, ALogP 4.99, HBA 6, HBD 2, PSA 89.15, QED 0.35
Compound (SMILES): CCC(O)(CC)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CN(C)C)CC1
InChIKey: JUZSSTZMGZLRNQ-XMMPIXPASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity to MC3 receptor
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 549.54, ALogP 3.94, HBA 5, HBD 2, PSA 76.12, QED 0.47
Compound (SMILES): C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)S(=O)(=O)c6ccc(C#N)cc6)CC[C@]5(C)[C@H]4CC[C@]23CN1C
InChIKey: NDDILJOFOANMKC-GJTAXJSXSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human full length histamine H3 receptor expressed in rat C6 cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 507.74, ALogP 5.44, HBA 4, HBD 0, PSA 64.41, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N(C)[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5[C@H](C)N(C)C[C@@]54CC[C@@H]32)C1
InChIKey: DDLNRLXMPCNPAF-IQPILQITSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human full length histamine H3 receptor expressed in rat C6 cells
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 455.73, ALogP 5.08, HBA 3, HBD 1, PSA 49.57, QED 0.6
Compound (SMILES): CC[C@@H](C)[C@@H](N)C(=O)N(C)[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5[C@H](C)N(C)C[C@@]54CC[C@@H]32)C1
InChIKey: DDLNRLXMPCNPAF-STHLYLOOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human full length histamine H3 receptor expressed in rat C6 cells
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 455.73, ALogP 5.08, HBA 3, HBD 1, PSA 49.57, QED 0.6
Compound (SMILES): COc1ccc([C@]2(C#N)CC[C@@H](C(=O)O)CC2)cc1OC1CCCC1
InChIKey: CFBUZOUXXHZCFB-OYOVHJISSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei recombinant PDEB1 pre-incubated for 5 mins prior to substrate addition
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.42, ALogP 4.05, HBA 4, HBD 1, PSA 79.55, QED 0.87
Compound (SMILES): CCOc1cc2cc(CO)c(CO)c(-c3ccnc(-n4nc(-c5cccnc5)c5ccccc5c4=O)c3)c2cc1OCC
InChIKey: OEZADIAHVKNQKD-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant FLAG-tagged PDE7A expressed in African green monkey COS7 cells using [3H]cAMP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 574.64, ALogP 5.44, HBA 9, HBD 2, PSA 119.59, QED 0.23
Compound (SMILES): O=C1NC(=O)c2c1c(-c1c(Cl)cccc1Cl)cc1c2c2cc(O)ccc2n1CCCn1ccnc1
InChIKey: MVJZWAJTUZRAKA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 kinase assessed as GST-Cdc25 phosphorylation by Western blot determination
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 505.36, ALogP 5.64, HBA 6, HBD 2, PSA 89.15, QED 0.3
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5[C@H](C)N(C)C[C@@]54CC[C@@H]32)C1
InChIKey: YNZJHECUVVZSLB-JDEVNGBYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human full length histamine H3 receptor expressed in rat C6 cells
Measurement: Ki = 1.62 nM (pChEMBL 8.789999961853027)
Descriptors: MW 497.77, ALogP 5.26, HBA 3, HBD 1, PSA 52.65, QED 0.53
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5[C@H](C)N(C)C[C@@]54CC[C@@H]32)C1
InChIKey: XUMAXPIIUJYLNX-OLFWIATPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human full length histamine H3 receptor expressed in rat C6 cells
Measurement: Ki = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 531.79, ALogP 5.45, HBA 3, HBD 1, PSA 52.65, QED 0.51
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(C)cc2)c1
InChIKey: HMGSYODAZJHCRL-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 560.65, ALogP 6.06, HBA 6, HBD 1, PSA 87.9, QED 0.26
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)C[C@@H]3COCC(=O)O)nc2-c2ccc(C)cc2)c1
InChIKey: OHODXQDUQOIPHZ-GDLZYMKVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 648.72, ALogP 5.53, HBA 8, HBD 2, PSA 134.43, QED 0.19
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)C[C@@H]3CNC(C)=O)nc2-c2ccc(C)cc2)c1
InChIKey: KEQRDYCSJONRRF-PMERELPUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 631.73, ALogP 5.56, HBA 7, HBD 2, PSA 117, QED 0.22
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)C[C@@H]3CNS(C)(=O)=O)nc2-c2ccc(C)cc2)c1
InChIKey: NKKFEAGZTVHWTC-LJAQVGFWSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 667.79, ALogP 4.98, HBA 8, HBD 2, PSA 134.07, QED 0.21
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)C[C@@H]3CNC(=O)NC)nc2-c2ccc(C)cc2)c1
InChIKey: BOCKWGFSDAIAGV-LJAQVGFWSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 646.75, ALogP 5.36, HBA 7, HBD 3, PSA 129.03, QED 0.2
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)C[C@@H]3C(=O)NC(C)C)nc2-c2ccc(C)cc2)c1
InChIKey: XEPDAVKYYAQBPR-UUWRZZSWSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 645.76, ALogP 5.95, HBA 7, HBD 2, PSA 117, QED 0.2
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)C[C@H]3C(=O)NC(C)C)nc2-c2ccc(C)cc2)c1
InChIKey: XEPDAVKYYAQBPR-UMSFTDKQSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 645.76, ALogP 5.95, HBA 7, HBD 2, PSA 117, QED 0.2
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(C)cc2F)c1
InChIKey: AACZCKZTUMTPKO-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Agonist activity at mouse CCK1 receptor
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 578.64, ALogP 6.2, HBA 6, HBD 1, PSA 87.9, QED 0.25
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)C[C@H]3COCC(=O)O)nc2-c2ccc(C)cc2F)c1
InChIKey: NKGATRRBQKAMDH-MHZLTWQESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 0.041 nM (pChEMBL 10.390000343322754)
Descriptors: MW 666.71, ALogP 5.67, HBA 8, HBD 2, PSA 134.43, QED 0.18
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)C[C@H]3CNC(C)=O)nc2-c2ccc(C)cc2F)c1
InChIKey: VMKOQEOIJXMLBL-MUUNZHRXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 0.058 nM (pChEMBL 10.239999771118164)
Descriptors: MW 649.72, ALogP 5.7, HBA 7, HBD 2, PSA 117, QED 0.21
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)C[C@H]3CNS(C)(=O)=O)nc2-c2ccc(C)cc2F)c1
InChIKey: ZKGOXLWINFJJDF-HHHXNRCGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 0.067 nM (pChEMBL 10.170000076293945)
Descriptors: MW 685.78, ALogP 5.12, HBA 8, HBD 2, PSA 134.07, QED 0.21
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)C[C@H]3CNC(=O)NC)nc2-c2ccc(C)cc2F)c1
InChIKey: NDLZHOPRSWBFBG-HHHXNRCGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 0.097 nM (pChEMBL 10.010000228881836)
Descriptors: MW 664.74, ALogP 5.5, HBA 7, HBD 3, PSA 129.03, QED 0.19
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)C[C@H]3C(=O)NC(C)C)nc2-c2ccc(C)cc2F)c1
InChIKey: LSCIMDSUMCZFEP-UMSFTDKQSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 663.75, ALogP 6.09, HBA 7, HBD 2, PSA 117, QED 0.2
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccc(C)cc2)c1
InChIKey: CXLIEBRFLLQFMR-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 517.63, ALogP 5.76, HBA 6, HBD 0, PSA 63.49, QED 0.29
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cnc5ccccc5c4)C[C@@H]3COC(C)=O)nc2-c2ccc(C)cc2)c1
InChIKey: DAIOBWATIGWQSW-SSEXGKCCSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 589.7, ALogP 5.69, HBA 8, HBD 0, PSA 89.79, QED 0.21
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cnc5ccccc5c4)C[C@@H]3COCC(=O)O)nc2-c2ccc(C)cc2)c1
InChIKey: KHDLAMAZCPGXIN-GDLZYMKVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 0.039 nM (pChEMBL 10.40999984741211)
Descriptors: MW 605.7, ALogP 5.23, HBA 8, HBD 1, PSA 110.02, QED 0.23
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cnc5ccccc5c4)C[C@@H]3CNC(C)=O)nc2-c2ccc(C)cc2)c1
InChIKey: NXULPXNFYUETPQ-PMERELPUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 588.71, ALogP 5.26, HBA 7, HBD 1, PSA 92.59, QED 0.27
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cnc5ccccc5c4)C[C@@H]3CNS(C)(=O)=O)nc2-c2ccc(C)cc2)c1
InChIKey: IUJNBXYODGAPRF-LJAQVGFWSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 624.77, ALogP 4.67, HBA 8, HBD 1, PSA 109.66, QED 0.25
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cnc5ccccc5c4)C[C@@H]3CNC(=O)NC)nc2-c2ccc(C)cc2)c1
InChIKey: SBMWCMUUZHXSLA-LJAQVGFWSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 603.73, ALogP 5.05, HBA 7, HBD 2, PSA 104.62, QED 0.26
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cnc5ccccc5c4)C[C@@H]3C(=O)NC(C)C)nc2-c2ccc(C)cc2)c1
InChIKey: BWNREFLJTMQEQW-MGBGTMOVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 602.74, ALogP 5.65, HBA 7, HBD 1, PSA 92.59, QED 0.25
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cnc5ccccc5c4)C[C@H]3COC(C)=O)nc2-c2ccc(C)cc2)c1
InChIKey: DAIOBWATIGWQSW-PMERELPUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 589.7, ALogP 5.69, HBA 8, HBD 0, PSA 89.79, QED 0.21
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cnc5ccccc5c4)C[C@H]3COCC(=O)O)nc2-c2ccc(C)cc2)c1
InChIKey: KHDLAMAZCPGXIN-LJAQVGFWSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 0.052 nM (pChEMBL 10.279999732971191)
Descriptors: MW 605.7, ALogP 5.23, HBA 8, HBD 1, PSA 110.02, QED 0.23
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cnc5ccccc5c4)C[C@H]3CNC(C)=O)nc2-c2ccc(C)cc2)c1
InChIKey: NXULPXNFYUETPQ-SSEXGKCCSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 588.71, ALogP 5.26, HBA 7, HBD 1, PSA 92.59, QED 0.27
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cnc5ccccc5c4)C[C@H]3CNS(C)(=O)=O)nc2-c2ccc(C)cc2)c1
InChIKey: IUJNBXYODGAPRF-GDLZYMKVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 624.77, ALogP 4.67, HBA 8, HBD 1, PSA 109.66, QED 0.25
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cnc5ccccc5c4)C[C@H]3C(=O)NC(C)C)nc2-c2ccc(C)cc2)c1
InChIKey: BWNREFLJTMQEQW-XIFFEERXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 602.74, ALogP 5.65, HBA 7, HBD 1, PSA 92.59, QED 0.25
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cnc5ccccc5c4)C[C@H]3C(=O)NCC(=O)O)nc2-c2ccc(C)cc2)c1
InChIKey: QKHVTHLTEWQMRA-HKBQPEDESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 618.69, ALogP 4.33, HBA 8, HBD 2, PSA 129.89, QED 0.25
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccsc2)c1
InChIKey: PRLPUFDEFXKPJO-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 495.63, ALogP 2.98, HBA 9, HBD 0, PSA 100.05, QED 0.34
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccccc2)c1
InChIKey: SRBVPINZWYJDTO-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 503.63, ALogP 3.31, HBA 8, HBD 0, PSA 100.05, QED 0.31
Compound (SMILES): Cn1cnc(S(=O)(=O)N(Cc2ccccc2)[C@@H]2CCC[C@@H]2N(Cc2cncn2C)c2ccc(C#N)cc2)c1
InChIKey: SBPHRMWQRABGTR-RRPNLBNLSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 529.67, ALogP 3.84, HBA 8, HBD 0, PSA 100.05, QED 0.33
Compound (SMILES): Cn1cnc(S(=O)(=O)N(Cc2ccccc2)[C@H]2CC[C@@H](N(Cc3cncn3C)c3ccc(C#N)cc3)C2)c1
InChIKey: SATRSUYMLHSAMT-FTJBHMTQSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 529.67, ALogP 3.84, HBA 8, HBD 0, PSA 100.05, QED 0.33
Compound (SMILES): CCOc1ccc(C(=O)c2nc3cc(C(=O)N(CC)CC)ccc3n2CCC(C)C)cc1
InChIKey: HOBVUZMCMGOJAM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at cloned human CB2 receptor in Sf9 cells assessed as stimulation of [35S]GTPgammaS binding assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 435.57, ALogP 5.19, HBA 5, HBD 0, PSA 64.43, QED 0.41
Compound (SMILES): CCOc1ccc(C(O)c2nc3cc(C(=O)N(CC)CC)ccc3n2CCC(C)C)cc1
InChIKey: FVEIZTKTUZVAFD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at cloned human CB2 receptor in Sf9 cells assessed as stimulation of [35S]GTPgammaS binding assay
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 437.58, ALogP 5.04, HBA 5, HBD 1, PSA 67.59, QED 0.48
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(O)cc1)n2CCC(C)C
InChIKey: KWGUVZUNTGXISE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Pseudo-irreversible inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method based UV analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 393.53, ALogP 4.86, HBA 4, HBD 1, PSA 58.36, QED 0.59
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(OC)cc1)n2CCC(C)C
InChIKey: STNBWYDUCPIMGW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at cloned human CB2 receptor in Sf9 cells assessed as stimulation of [35S]GTPgammaS binding assay
Measurement: EC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 407.56, ALogP 5.16, HBA 4, HBD 0, PSA 47.36, QED 0.49
Compound (SMILES): CN(CC(=O)N(C)C(CN1CCCC1)c1ccc(-c2ccccc2)cc1)c1ccc(Cl)c(Cl)c1
InChIKey: FCGNBJORLIKCKE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 496.48, ALogP 6.39, HBA 3, HBD 0, PSA 26.79, QED 0.36
Compound (SMILES): CCOCn1cc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)NC2)c2ccccc21
InChIKey: QEIHPMKEVRZNEO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant SRC
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 422.48, ALogP 3.7, HBA 6, HBD 1, PSA 70.95, QED 0.6
Compound (SMILES): COc1cc(C2=C(c3cn(COC(C)C)c4ccccc34)CNC2=O)cc(OC)c1OC
InChIKey: CPWSAJBBZKPYRF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant SRC
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 436.51, ALogP 4.09, HBA 6, HBD 1, PSA 70.95, QED 0.58
Compound (SMILES): COc1cc(C2=C(c3cn(COC(C)(C)C)c4ccccc34)CNC2=O)cc(OC)c1OC
InChIKey: ZFKGDYZACMFEDS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf-V600E mutant
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 450.54, ALogP 4.48, HBA 6, HBD 1, PSA 70.95, QED 0.57
Compound (SMILES): COc1cc(C2=C(c3cn(COc4ccccc4)c4ccccc34)CNC2=O)cc(OC)c1OC
InChIKey: GCWMGQFAGIVZCJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 470.53, ALogP 4.74, HBA 6, HBD 1, PSA 70.95, QED 0.4
Compound (SMILES): C[C@H]1[C@H]2CNC[C@]21c1ccc(Cl)c(Cl)c1
InChIKey: AYVHIUIIRXDSCH-VMAXQDLPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake at cloned DAT in rat brain synaptosome
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 242.15, ALogP 3.1, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): C[C@@H]1[C@H]2CNC[C@@]12c1ccc(Cl)c(Cl)c1
InChIKey: AYVHIUIIRXDSCH-GMEUVTARSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake at cloned DAT in rat brain synaptosome
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 242.15, ALogP 3.1, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): Clc1ccc([C@@]23CNC[C@@H]2[C@H]3c2ccccc2)cc1Cl
InChIKey: CWFNRUJQSBCROS-XYPHTWIQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake at cloned DAT in rat brain synaptosome
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 304.22, ALogP 4.25, HBA 1, HBD 1, PSA 12.03, QED 0.87
Compound (SMILES): c1cc2c(cc1C13CNCC1C3)OCO2
InChIKey: SORAOFDLRJVDCY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake at cloned DAT in rat brain synaptosome
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 203.24, ALogP 1.28, HBA 3, HBD 1, PSA 30.49, QED 0.75
Compound (SMILES): c1ccc2cc(C34CNCC3C4)ccc2c1
InChIKey: HKHCSWPSUSWGLI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake at cloned DAT in rat brain synaptosome
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 209.29, ALogP 2.7, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): c1ccc(-c2ccc(C34CNCC3C4)cc2)cc1
InChIKey: FKKPHPHBDNQCCQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake at cloned DAT in rat brain synaptosome
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 235.33, ALogP 3.21, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): c1cnc2ccc(C34CNCC3C4)cc2c1
InChIKey: RJVNCNHNNCNEMX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake at cloned DAT in rat brain synaptosome
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 210.28, ALogP 2.1, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): COc1cc2nc(N3CCC(N4CCCCC4)CC3)nc(NC3CCCCCC3)c2cc1OC
InChIKey: WYVBISCFCHREDA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Mus musculus
UniProt: P51680
Assay: Antagonist activity at mouse CCR4 receptor expressed in mouse B300-19 cells assessed as CCL22-induced chemotaxis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 467.66, ALogP 5.24, HBA 7, HBD 1, PSA 62.75, QED 0.58
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(OC(C)C)cc1)n2CCC(C)C
InChIKey: IUWTVEUGDDMZCM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at cloned human CB2 receptor in Sf9 cells assessed as stimulation of [35S]GTPgammaS binding assay
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 435.61, ALogP 5.94, HBA 4, HBD 0, PSA 47.36, QED 0.4
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(OC3CCC3)cc1)n2CCC(C)C
InChIKey: OCQRTISEANCLQE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at cloned human CB2 receptor in Sf9 cells assessed as stimulation of [35S]GTPgammaS binding assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 447.62, ALogP 6.09, HBA 4, HBD 0, PSA 47.36, QED 0.38