lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSc1cccc2c1C(=O)N1CCNCC21
InChIKey: OUSYFWWSFRQVIJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A expressed in HEK293E cells
Measurement: Ki = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 234.32, ALogP 1.51, HBA 3, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): Cc1cn([C@H]2C=C[C@@H](COP3(=O)OCc4cccc(-c5cccc6c5OP(=O)(OC[C@@H]5C=C[C@H](n7cc(C)c(=O)[nH]c7=O)O5)OC6)c4O3)O2)c(=O)[nH]c1=O
InChIKey: KHOMSKKMHVGQFN-QIKIAYFISA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 782.59, ALogP 4.05, HBA 16, HBD 2, PSA 217.7, QED 0.18
Compound (SMILES): NC(=O)[C@@H]1C/C=C/C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: UYBFKIDGDVZVFM-WIPQRNIKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat brain mu opioid receptor
Measurement: Ki = 0.616 nM (pChEMBL 9.210000038146973)
Descriptors: MW 550.62, ALogP -1.09, HBA 7, HBD 7, PSA 205.74, QED 0.21
Compound (SMILES): Cc1cn([C@H]2C=C[C@@H](COP3(=O)OCc4cccc(-c5cccc(CO)c5O)c4O3)O2)c(=O)[nH]c1=O
InChIKey: ONCMROQDJNEQJX-AVINKISOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 514.43, ALogP 2.9, HBA 10, HBD 3, PSA 149.31, QED 0.33
Compound (SMILES): NC(=O)[C@@H]1CCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: RIGPFFUSPNYWOF-GPJHCHHRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat brain mu opioid receptor
Measurement: Ki = 2.34 nM (pChEMBL 8.630000114440918)
Descriptors: MW 552.63, ALogP -0.87, HBA 7, HBD 7, PSA 205.74, QED 0.23
Compound (SMILES): Cc1cn([C@H]2C=C[C@@H](COP3(=O)OCc4cccc(-c5cccc6c5OC(C)(C)OC6)c4O3)O2)c(=O)[nH]c1=O
InChIKey: CCBOYGOTQIYLJA-CATCILLUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 554.49, ALogP 4.34, HBA 10, HBD 1, PSA 127.31, QED 0.36
Compound (SMILES): NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: VUVASMYWPNXOGI-BURNTYAHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat brain mu opioid receptor
Measurement: Ki = 1.74 nM (pChEMBL 8.760000228881836)
Descriptors: MW 588.71, ALogP -1.04, HBA 9, HBD 7, PSA 205.74, QED 0.2
Compound (SMILES): O=C1c2c(O)cccc2C2CNCCN12
InChIKey: NROXZHMZQQOHQD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A expressed in HEK293E cells
Measurement: Ki = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 204.23, ALogP 0.49, HBA 3, HBD 2, PSA 52.57, QED 0.65
Compound (SMILES): NC(=O)[C@H]1C/C=C\C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: UYBFKIDGDVZVFM-HOJIFOFPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat brain mu opioid receptor
Measurement: Ki = 2.27 nM (pChEMBL 8.640000343322754)
Descriptors: MW 550.62, ALogP -1.09, HBA 7, HBD 7, PSA 205.74, QED 0.21
Compound (SMILES): NC(=O)[C@H]1C/C=C/C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: UYBFKIDGDVZVFM-KLGXLVMCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat brain mu opioid receptor
Measurement: Ki = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 550.62, ALogP -1.09, HBA 7, HBD 7, PSA 205.74, QED 0.21
Compound (SMILES): CC(C)Oc1cccc2c1C(=O)N1CCNCC21
InChIKey: OGYGHKGXCTYKEZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A expressed in HEK293E cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 246.31, ALogP 1.57, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): NC(=O)[C@H]1CCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: RIGPFFUSPNYWOF-AFXVXQJMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat brain mu opioid receptor
Measurement: Ki = 1.17 nM (pChEMBL 8.930000305175781)
Descriptors: MW 552.63, ALogP -0.87, HBA 7, HBD 7, PSA 205.74, QED 0.23
Compound (SMILES): O=C1c2ccccc2C2CNCCN12
InChIKey: MHUTWQRLKOUUFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C expressed in HEK293E cells
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 188.23, ALogP 0.79, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): O=C1c2c(cccc2C(F)(F)F)C2CNCCN12
InChIKey: MYJCTHLPBPJBRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A expressed in HEK293E cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 256.23, ALogP 1.81, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): COc1cccc2c1C(=O)N1CCNCC21
InChIKey: AGESLMCHEVXSAE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A expressed in HEK293E cells
Measurement: Ki = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 218.26, ALogP 0.8, HBA 3, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): O=C1c2c(OC(F)(F)F)cccc2C2CNCCN12
InChIKey: QCDPKPGZFATVMP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A expressed in HEK293E cells
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 272.23, ALogP 1.69, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): NC(=O)[C@@H]1C/C=C\C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: UYBFKIDGDVZVFM-ODCKOUNNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat brain mu opioid receptor
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 550.62, ALogP -1.09, HBA 7, HBD 7, PSA 205.74, QED 0.21
Compound (SMILES): O=C1c2c(F)cccc2C2CNCCN12
InChIKey: JKMFEDKMWLQCNE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Activity at human 5HT2C expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 206.22, ALogP 0.93, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): O=C1c2c(Cl)cccc2C2CNCCN12
InChIKey: QFNLHHFCTDZQJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A expressed in HEK293E cells
Measurement: Ki = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 222.67, ALogP 1.44, HBA 2, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): N#Cc1cccc2c1C(=O)N1CCNCC21
InChIKey: HFARURMVYRLLSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Activity at human 5HT2C expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 213.24, ALogP 0.66, HBA 3, HBD 1, PSA 56.13, QED 0.69
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NCc1cccc(-c2ccccc2)c1
InChIKey: QJSRLRIQQRHWNE-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 340.42, ALogP 3.14, HBA 3, HBD 3, PSA 78.43, QED 0.41
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NOC)nc(C#Cc4ccc(C)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: RBUDYDKBCPJISI-GRXQJBFDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 438.44, ALogP -0.13, HBA 10, HBD 4, PSA 143.65, QED 0.32
Compound (SMILES): Cc1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21
InChIKey: KLRMJWTUNWLVEF-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B expressed in HEK293E cells
Measurement: Ki = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 270.25, ALogP 2.11, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): CCc1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21
InChIKey: AZBGLEQDAYJKBP-NSHDSACASA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B expressed in HEK293E cells
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 284.28, ALogP 2.37, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CCCc1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21
InChIKey: NVEZXQPMVSTLDV-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C expressed in HEK293E cells
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 298.31, ALogP 2.76, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): CCCCCc1ccc(C#Cc2nc(NOC)c3ncn([C@@H]4O[C@H](C(=O)NC)[C@@H](O)[C@H]4O)c3n2)cc1
InChIKey: LLIROBBEBWFIPT-UGCAPWQASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 494.55, ALogP 1.3, HBA 10, HBD 4, PSA 143.65, QED 0.21
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NOC)nc(C#Cc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: AVTOZWUEVSSUNP-KSVNGYGVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 424.42, ALogP -0.44, HBA 10, HBD 4, PSA 143.65, QED 0.32
Compound (SMILES): CCCCc1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21
InChIKey: UDGYHMBUODQQEI-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C expressed in HEK293E cells
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 312.34, ALogP 3.15, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CC(C)c1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21
InChIKey: XZWBTHWEZHVQCP-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C expressed in HEK293E cells
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 298.31, ALogP 2.93, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): C=Cc1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21
InChIKey: CADIZNXZPSVKJP-NSHDSACASA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B expressed in HEK293E cells
Measurement: Ki = 648 nM (pChEMBL 6.190000057220459)
Descriptors: MW 282.26, ALogP 2.45, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NOC)nc(C#Cc4ccc(F)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: ONKUERGTTKQFGY-KSVNGYGVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 442.41, ALogP -0.3, HBA 10, HBD 4, PSA 143.65, QED 0.32
Compound (SMILES): C#Cc1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21
InChIKey: NJEJBZZKHLSYTJ-NSHDSACASA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B expressed in HEK293E cells
Measurement: Ki = 2099 nM (pChEMBL 5.679999828338623)
Descriptors: MW 280.25, ALogP 1.79, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): O=C1c2c(cc(C3CC3)cc2C(F)(F)F)[C@@H]2CNCCN12
InChIKey: SZJSOYXYBMPMRH-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B expressed in HEK293E cells
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 296.29, ALogP 2.68, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CC1(c2cc3c(c(C(F)(F)F)c2)C(=O)N2CCNC[C@@H]32)CC1
InChIKey: WJKVURGGNRPOQA-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C expressed in HEK293E cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 310.32, ALogP 2.86, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)C1=O
InChIKey: ACEFOQMQINFMRW-DYCFVMESSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of activated protein C by fluorogenic assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 447.97, ALogP 1.14, HBA 6, HBD 1, PSA 96.02, QED 0.71
Compound (SMILES): O=C1c2c(cccc2C(F)(F)F)[C@H]2CNCCN12
InChIKey: MYJCTHLPBPJBRB-SECBINFHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Activity at human 5HT2C expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 256.23, ALogP 1.81, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): Nc1nc(C#Cc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: BARJSNBJYYNDDG-XKLVTHTNSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HeLa cell membrane incubated for 30 mins by microplate beta scintillation counting based radioligand inhibition assay
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 367.37, ALogP -0.58, HBA 9, HBD 4, PSA 139.54, QED 0.44
Compound (SMILES): CONc1nc(I)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: GNNGFDUNVSCVFX-KQYNXXCUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 423.17, ALogP -0.98, HBA 10, HBD 4, PSA 134.78, QED 0.28
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NOC)nc(C#Cc4ccc(C(C)=O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: VGHWQWQBYNQEDX-RQXXJAGISA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 466.45, ALogP -0.23, HBA 11, HBD 4, PSA 160.72, QED 0.22
Compound (SMILES): CONc1nc(C#Cc2ccccc2)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O
InChIKey: GWYJBOYUQUUQGN-GCUGWZBJSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 397.39, ALogP -0.19, HBA 10, HBD 4, PSA 134.78, QED 0.35
Compound (SMILES): C#Cc1nc(NOC)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: DPDYWTZJFUXIEE-ZRFIDHNTSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 321.29, ALogP -1.61, HBA 10, HBD 4, PSA 134.78, QED 0.39
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#Cc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: SWXXHYTUMIMRFO-KSVNGYGVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against Human recombinant Adenosine A3 receptor stably transfected in CHO cells using [3H]NECA as radioligand
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 408.42, ALogP -0.44, HBA 9, HBD 4, PSA 148.41, QED 0.43
Compound (SMILES): CN1CCN2C(=O)c3c(cccc3C(F)(F)F)[C@@H]2C1
InChIKey: QSBTVNVZICWCIZ-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Activity at human 5HT2C expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 270.25, ALogP 2.15, HBA 2, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): CC1(C)CN2C(=O)c3c(cccc3C(F)(F)F)[C@@H]2CN1
InChIKey: GMURJUIWIJZOLD-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C expressed in HEK293E cells
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 284.28, ALogP 2.58, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): C[C@H]1CN2C(=O)c3c(cccc3C(F)(F)F)[C@@H]2CN1
InChIKey: PUIRTIZGCOUFDH-XVKPBYJWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C expressed in HEK293E cells
Measurement: Ki = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 270.25, ALogP 2.19, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): CCCCC#Cc1nc(NOC)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: NIZLYCJGSQRCLN-IWCJZZDYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 377.4, ALogP -0.05, HBA 10, HBD 4, PSA 134.78, QED 0.31
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NOC)nc(I)nc32)[C@H](O)[C@@H]1O
InChIKey: FNIYVUQSPPYXFQ-FLNNQWSLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 464.22, ALogP -0.84, HBA 10, HBD 4, PSA 143.65, QED 0.25
Compound (SMILES): C[C@@H]1CN2C(=O)c3c(cccc3C(F)(F)F)[C@@H]2CN1
InChIKey: PUIRTIZGCOUFDH-XCBNKYQSSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C expressed in HEK293E cells
Measurement: Ki = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 270.25, ALogP 2.19, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): C[C@H]1CNC[C@H]2c3cccc(C(F)(F)F)c3C(=O)N12
InChIKey: MNIPSARJNABKIZ-XVKPBYJWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Activity at human 5HT2C expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 270.25, ALogP 2.19, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): C[C@@H]1CNC[C@H]2c3cccc(C(F)(F)F)c3C(=O)N12
InChIKey: MNIPSARJNABKIZ-XCBNKYQSSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Activity at human 5HT2C expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 270.25, ALogP 2.19, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): CONc1nc(C#C[Si](C)(C)C)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: UOJJCTHGWLSJEL-RVXWVPLUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 393.48
Compound (SMILES): CONc1nc(C#CCCCC#N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: SNWMEUXNYSKHNP-IWCJZZDYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 388.38, ALogP -0.54, HBA 11, HBD 4, PSA 158.57, QED 0.29
Compound (SMILES): C[C@@H]1NCCN2C(=O)c3c(cccc3C(F)(F)F)[C@H]12
InChIKey: NVKCCPZQJAJISN-CPCISQLKSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Activity at human 5HT2C expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 270.25, ALogP 2.19, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): CC[C@@H]1NCCN2C(=O)c3c(cccc3C(F)(F)F)[C@H]12
InChIKey: IAQXADIYISFYCJ-CMPLNLGQSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Activity at human 5HT2C expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 284.28, ALogP 2.58, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CONc1nc(C#CCC(C)O)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: MVQXWIPZMVHVNF-WTBWQYLWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 379.37, ALogP -1.47, HBA 11, HBD 5, PSA 155.01, QED 0.31
Compound (SMILES): CONc1nc(C#CC2CCCCC2O)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: FEYPBAUWNQTFHW-GEPILXKISA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 419.44, ALogP -0.69, HBA 11, HBD 5, PSA 155.01, QED 0.32
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NOC)nc(C#Cc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: BYBYINLXVNEFCP-GRXQJBFDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 438.44, ALogP -0.05, HBA 10, HBD 4, PSA 143.65, QED 0.32
Compound (SMILES): COc1ccc(Cl)c2c1C(=O)N1CCNC[C@@H]21
InChIKey: AGSBXAJKEQTLFT-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B expressed in HEK293E cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 252.7, ALogP 1.45, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): CONc1nc(C#Cc2ccccn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: CMMXTSNUEHRJEY-XKLVTHTNSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 398.38, ALogP -0.79, HBA 11, HBD 4, PSA 147.67, QED 0.33
Compound (SMILES): CONc1nc(C#Cc2cccnc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: XQAKVNKMDSEKNH-XKLVTHTNSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 398.38, ALogP -0.79, HBA 11, HBD 4, PSA 147.67, QED 0.33
Compound (SMILES): CONc1nc(C#Cc2ccncc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: NZIZYIGAKAUPPW-XKLVTHTNSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 398.38, ALogP -0.79, HBA 11, HBD 4, PSA 147.67, QED 0.33
Compound (SMILES): CONc1nc(C#Cc2ccc(C)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: QEUCNKIJAMGFSL-AEVYOOLXSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 411.42, ALogP 0.12, HBA 10, HBD 4, PSA 134.78, QED 0.35
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NOC)nc(C#Cc4ccccn4)nc32)[C@H](O)[C@@H]1O
InChIKey: PJCIYBMNOHBKGY-KSVNGYGVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 439.43, ALogP -0.65, HBA 11, HBD 4, PSA 156.54, QED 0.3
Compound (SMILES): Cc1ccc(Cl)c2c1[C@@H]1CNCCN1C2=O
InChIKey: VVIBXDVSPAHSLA-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C expressed in HEK293E cells
Measurement: Ki = 927 nM (pChEMBL 6.03000020980835)
Descriptors: MW 236.7, ALogP 1.75, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): CCc1ccc(Cl)c2c1[C@@H]1CNCCN1C2=O
InChIKey: JGSLSPNOXHERQP-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C expressed in HEK293E cells
Measurement: Ki = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 250.73, ALogP 2, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CCCCCc1ccc(C#Cc2nc(NOC)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1
InChIKey: SQMZMNPGRAKQJD-FGSUIDRYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 467.53, ALogP 1.54, HBA 10, HBD 4, PSA 134.78, QED 0.22
Compound (SMILES): CONc1nc(C#Cc2ccc(F)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: IEVVENMHWBPFQV-BGIGGGFGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 415.38, ALogP -0.05, HBA 10, HBD 4, PSA 134.78, QED 0.34
Compound (SMILES): COc1ccc(Cl)c2c1[C@@H]1CNCCN1C2=O
InChIKey: YRPQBHKMSHZJOE-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C expressed in HEK293E cells
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 252.7, ALogP 1.45, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): O=C1c2c(C(F)(F)F)ccc(Cl)c2[C@@H]2CNCCN12
InChIKey: JYQPQWBAHAQSSY-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C expressed in HEK293E cells
Measurement: Ki = 1084 nM (pChEMBL 5.960000038146973)
Descriptors: MW 290.67, ALogP 2.46, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): O=C1c2c(ccc(Cl)c2Cl)[C@@H]2CNCCN12
InChIKey: LGWMDPQPQYEPII-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C expressed in HEK293E cells
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 257.12, ALogP 2.09, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): CONc1nc(C#Cc2cccc(C(F)(F)F)c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: MJKYCZALEBGGSJ-BGIGGGFGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 465.39, ALogP 0.83, HBA 10, HBD 4, PSA 134.78, QED 0.33
Compound (SMILES): CONc1nc(C#Cc2ccc(CC#N)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: VVTWSQHPMAGHEJ-HAXDFEGKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 436.43, ALogP -0.12, HBA 11, HBD 4, PSA 158.57, QED 0.31
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NOC)nc(C#Cc4ccc(C)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: KPJPDMWJONEJFH-RQXXJAGISA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 452.47, ALogP 0.26, HBA 10, HBD 4, PSA 143.65, QED 0.32
Compound (SMILES): COc1c(Cl)ccc2c1C(=O)N1CCNC[C@@H]21
InChIKey: JGMDYLOFCDBBNK-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C expressed in HEK293E cells
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 252.7, ALogP 1.45, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): CCc1ccc2c(c1OC)C(=O)N1CCNC[C@@H]21
InChIKey: ZWKILPBYPRWWLP-NSHDSACASA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C expressed in HEK293E cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 246.31, ALogP 1.36, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): CONc1nc(C#Cc2ccc(C(C)=O)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: MPFGTODTMYCUJG-HAXDFEGKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 439.43, ALogP 0.01, HBA 11, HBD 4, PSA 151.85, QED 0.24
Compound (SMILES): CONc1nc(C#Cc2ccc(C(N)=O)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: FTCVSTIHSVFDEB-VXHCAWKWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 440.42, ALogP -1.09, HBA 11, HBD 5, PSA 177.87, QED 0.24
Compound (SMILES): CCCCCc1ccc(C#Cc2nc(NOC)c3ncn([C@@H]4O[C@H](C(=O)NCC)[C@@H](O)[C@H]4O)c3n2)cc1
InChIKey: QNYOBYKULUANIU-IMIIHFCZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 508.58, ALogP 1.69, HBA 10, HBD 4, PSA 143.65, QED 0.19
Compound (SMILES): O=C1c2c(cccc2C(F)(F)F)[C@@H]2CNCCN12
InChIKey: MYJCTHLPBPJBRB-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A expressed in HEK293E cells
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 256.23, ALogP 1.81, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): COc1cc2c(cc1Cl)[C@@H]1CNCCN1C2=O
InChIKey: NBIPHDGFUDLWID-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C expressed in HEK293E cells
Measurement: Ki = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 252.7, ALogP 1.45, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): CCc1cc2c(cc1OC)C(=O)N1CCNC[C@@H]21
InChIKey: SWFBKPFOAKNIHM-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C expressed in HEK293E cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 246.31, ALogP 1.36, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): COc1cc(Cl)c2c(c1)[C@@H]1CNCCN1C2=O
InChIKey: CEPPEHPITSSEAI-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C expressed in HEK293E cells
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 252.7, ALogP 1.45, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): CONc1nc(C#Cc2ccc(OC)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: MZYNTNQYNANXII-AEVYOOLXSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 427.42, ALogP -0.18, HBA 11, HBD 4, PSA 144.01, QED 0.32
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NOC)nc(C#Cc4ccc(F)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: AHXLSRFNPIOZKZ-GRXQJBFDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 456.43, ALogP 0.09, HBA 10, HBD 4, PSA 143.65, QED 0.31
Compound (SMILES): CCc1cc(Cl)c2c(c1)[C@@H]1CNCCN1C2=O
InChIKey: YMMIJLPGZMHLGI-NSHDSACASA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C expressed in HEK293E cells
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 250.73, ALogP 2, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): O=C1c2c(cc(Cl)cc2C(F)(F)F)[C@@H]2CNCCN12
InChIKey: RCIIYIDXACVAQP-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B expressed in HEK293E cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 290.67, ALogP 2.46, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): CC(=O)c1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21
InChIKey: RCIFYZQDNVXMCZ-NSHDSACASA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B expressed in HEK293E cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 298.26, ALogP 2.01, HBA 3, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NOC)nc(I)nc32)[C@H](O)[C@@H]1O
InChIKey: CFLPMOKMCILRSV-QMWPFBOUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 450.19, ALogP -1.23, HBA 10, HBD 4, PSA 143.65, QED 0.26
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NOC)nc(C#Cc4ccccn4)nc32)[C@H](O)[C@@H]1O
InChIKey: MYYKMRQUGDDSHS-QCUYGVNKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 425.41, ALogP -1.04, HBA 11, HBD 4, PSA 156.54, QED 0.3
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NOC)nc(C#Cc4ccc(C(C)=O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: PBMGVMMGAHJOMZ-QPXQOZNCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 480.48, ALogP 0.16, HBA 11, HBD 4, PSA 160.72, QED 0.22
Compound (SMILES): O=C1c2c(cc(CO)cc2C(F)(F)F)[C@@H]2CNCCN12
InChIKey: CPVKQOCEHYKJTR-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B expressed in HEK293E cells
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 286.25, ALogP 1.3, HBA 3, HBD 2, PSA 52.57, QED 0.82
Compound (SMILES): COc1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21
InChIKey: JCBSTVSERURFTA-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B expressed in HEK293E cells
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 286.25, ALogP 1.81, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): CCOc1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21
InChIKey: TZKSZKXRXZYQGH-NSHDSACASA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C expressed in HEK293E cells
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 300.28, ALogP 2.2, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): N#Cc1cc2nc(O)c(O)nc2cc1[N+](=O)[O-]
InChIKey: RPXVIAFEQBNEAX-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 232.16, ALogP 0.82, HBA 7, HBD 2, PSA 133.17, QED 0.55
Compound (SMILES): NS(=O)(=O)c1cccc2c1c([N+](=O)[O-])cc1nc(O)c(O)nc12
InChIKey: UQNAFPHGVPVTAL-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Ability to displace binding of [3H]AMPA to recombinant human Ionotropic glutamate receptor AMPA 1
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 336.29, ALogP 0.75, HBA 8, HBD 3, PSA 169.54, QED 0.35
Compound (SMILES): Cc1cn(C[C@H](N)C(=O)O)c(=O)n(Cc2ccsc2C(=O)O)c1=O
InChIKey: ZTAZUCRXCRXNSU-VIFPVBQESA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Activity at native GLUK5 kainate receptor assessed as antagonism of kainite-induced depolarization of neonatal anaesthetised rat dorsal root fibres
Measurement: Kd = 18 nM (pChEMBL 7.75)
Descriptors: MW 353.36, ALogP -0.46, HBA 8, HBD 3, PSA 144.62, QED 0.64
Compound (SMILES): Cc1cn(C[C@H](N)C(=O)O)c(=O)n(Cc2cc(-c3ccccc3)sc2C(=O)O)c1=O
InChIKey: LCZDCKMQSBGXAH-AWEZNQCLSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Activity at native GLUK5 kainate receptor assessed as antagonism of kainite-induced depolarization of neonatal anaesthetised rat dorsal root fibres
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 429.45, ALogP 1.21, HBA 8, HBD 3, PSA 144.62, QED 0.51
Compound (SMILES): CC1(c2cccc(Br)c2)OC(C(=O)O)=CC1=O
InChIKey: VMKNMLFSCDCNTE-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Activity at GPR109a in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 297.1, ALogP 2.23, HBA 3, HBD 1, PSA 63.6, QED 0.91
Compound (SMILES): CC1(c2csc(Cl)c2)OC(C(=O)O)=CC1=O
InChIKey: JPZPZVVRVYTIHX-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Activity at GPR109a in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 258.68, ALogP 2.18, HBA 4, HBD 1, PSA 63.6, QED 0.88
Compound (SMILES): CC1(c2csc(Br)c2)OC(C(=O)O)=CC1=O
InChIKey: WJDLYZAOTHNUJX-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Activity at GPR109b in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 303.13, ALogP 2.29, HBA 4, HBD 1, PSA 63.6, QED 0.91
Compound (SMILES): Cc1cc(C2(C)OC(C(=O)O)=CC2=O)cs1
InChIKey: NNWGOUJBCKZULC-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Activity at GPR109a in CHO cells assessed as inhibition of forskolin-induced cAMP generation
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 238.26, ALogP 1.84, HBA 4, HBD 1, PSA 63.6, QED 0.85
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCCCO)c(Cl)cc1NC(=O)N2
InChIKey: YQKSNDNARJQAHP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKD2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 447.88, ALogP 3.35, HBA 8, HBD 3, PSA 138.62, QED 0.61
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIKey: QTQUAHGXBLFSCH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: Inhibition of Cdc42BPA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 466.91, ALogP 2.96, HBA 8, HBD 3, PSA 155.33, QED 0.61
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1)O2
InChIKey: XYIQIBWIEGCVQY-RWHUQTJRSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Mixed type inhibition of equine BChE using butyrylthiocholine iodide as substrate by Lineweaver-Burk double-reciprocal-plot and dixon plot analysis
Measurement: Ki = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 408.49, ALogP 5.75, HBA 5, HBD 3, PSA 86.99, QED 0.53
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)c(O)c1)O2
InChIKey: XCYSQFHYFNWYFP-CEMXSPGASA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE assessed as butyrylthiocholine iodide hydrolysis after 10 mins preincubation by spectrophotometry
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 424.49, ALogP 5.45, HBA 6, HBD 4, PSA 107.22, QED 0.36
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCC(O)CO)c(Cl)cc1NC(=O)N2
InChIKey: ZHRYDDVDLCQYQA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKD2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 463.88, ALogP 2.32, HBA 9, HBD 4, PSA 158.85, QED 0.53
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCCO)c(Cl)cc1NC(=O)N2
InChIKey: BQPLWJRDSDNGNE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKD2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 433.85, ALogP 2.96, HBA 8, HBD 3, PSA 138.62, QED 0.67
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(CCCO)c(Cl)cc1NC(=O)N2
InChIKey: GHPFSYCYZJKVDZ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 431.88, ALogP 3.51, HBA 7, HBD 3, PSA 129.39, QED 0.68
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(F)cc2Cl)(C(=O)N2CCOCC2)CC1
InChIKey: NTWJEOHBQZOSKK-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 490, ALogP 1.89, HBA 5, HBD 1, PSA 96.02, QED 0.63
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(C(=O)N2CCOCC2)CC1
InChIKey: FQNRAIQUCSDYQF-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 506.45, ALogP 2.4, HBA 5, HBD 1, PSA 96.02, QED 0.61
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(Cl)nc(Nc4cccc(S(=O)(=O)[O-])c4)n3)c(S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+].[Na+]
InChIKey: VZPXDCIISFTYOM-UHFFFAOYSA-K
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 774.17, ALogP 3.85, HBA 15, HBD 7, PSA 298.03, QED 0.08
Compound (SMILES): COc1cc(-c2cc(-c3ccc(O)cc3)nc(N)c2C#N)ccc1O
InChIKey: WQBPXJSWOBGZJK-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  34740 nM (pChEMBL 4.459000110626221)
Descriptors: MW 333.35, ALogP 3.29, HBA 6, HBD 3, PSA 112.39, QED 0.68
Compound (SMILES): Fc1ccc(CNc2nc(-c3ccccc3)cc(C(F)(F)F)n2)cc1
InChIKey: SVNVSTDRFRAKND-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 347.31, ALogP 4.91, HBA 3, HBD 1, PSA 37.81, QED 0.68
Compound (SMILES): COc1cccc(-c2cc(C(F)(F)F)nc(NCc3ccc(F)cc3)n2)c1
InChIKey: MZTFCUSRGDDALU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 377.34, ALogP 4.92, HBA 4, HBD 1, PSA 47.04, QED 0.64
Compound (SMILES): Fc1ccc(CNc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)cc1
InChIKey: ZXRJQUVTVUVZRP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 381.76, ALogP 5.57, HBA 3, HBD 1, PSA 37.81, QED 0.6
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2c(F)ccc(Cl)c2F)(C(=O)N2CCOCC2)CC1
InChIKey: YUFQMZCSIOBQBB-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 507.99, ALogP 2.03, HBA 5, HBD 1, PSA 96.02, QED 0.57
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2c(F)cccc2Cl)(C(=O)N2CCOCC2)CC1
InChIKey: YCYMPOZYBIQGNA-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 490, ALogP 1.89, HBA 5, HBD 1, PSA 96.02, QED 0.63