lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c(c1)COP(=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)O2
InChIKey: XCQZHNHBKUHUEJ-NIGMZYBYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity towards Electrophorus electricus acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 406.33, ALogP 2.34, HBA 8, HBD 1, PSA 108.85, QED 0.61
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 = 790 nM (pChEMBL 6.099999904632568)
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), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum
Measurement: IC50 = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 552.63, ALogP -0.87, HBA 7, HBD 7, PSA 205.74, QED 0.23
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N3CCN(c4ccnc(-n5ccnc5)n4)C(CC(=O)NCc4ccc5c(c4)OCO5)C3)cccc12
InChIKey: PGJNLWRKGQTXCD-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 654.75, ALogP 3.2, HBA 11, HBD 1, PSA 135.02, QED 0.25
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 = 3600 nM (pChEMBL 5.440000057220459)
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), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum
Measurement: IC50 = 1.65 nM (pChEMBL 8.779999732971191)
Descriptors: MW 588.71, ALogP -1.04, HBA 9, HBD 7, PSA 205.74, QED 0.2
Compound (SMILES): OCc1cccc(-c2cccc(CO)c2O)c1O
InChIKey: IOXDCDUHWROTBY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 246.26, ALogP 1.75, HBA 4, HBD 4, PSA 80.92, QED 0.66
Compound (SMILES): Cc1cc(CO)c(O)c(-c2cc(C)cc(CO)c2O)c1
InChIKey: HFZBSXANKNBBFO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 274.32, ALogP 2.37, HBA 4, HBD 4, PSA 80.92, QED 0.69
Compound (SMILES): O=C1c2c(O)cccc2C2CNCCN12
InChIKey: NROXZHMZQQOHQD-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 = 980 nM (pChEMBL 6.010000228881836)
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), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
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), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum
Measurement: IC50 = 5.63 nM (pChEMBL 8.25)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C expressed in HEK293E cells
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
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), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A expressed in HEK293E cells
Measurement: Ki = 8540 nM (pChEMBL 5.070000171661377)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C expressed in HEK293E cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C expressed in HEK293E cells
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C expressed in HEK293E cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
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), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum
Measurement: IC50 = 1.81 nM (pChEMBL 8.739999771118164)
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: Displacement of [125I]DOI from human recombinant 5HT2C expressed in HEK293E cells
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C expressed in HEK293E cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
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: Displacement of [125I]DOI from human recombinant 5HT2C expressed in HEK293E cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
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: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 340.42, ALogP 3.14, HBA 3, HBD 3, PSA 78.43, QED 0.41
Compound (SMILES): C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)/C=C/c2ccc(Cl)cc2)C1=O
InChIKey: DNCVZNVETAOAJO-PPYZAHLJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa by fluorescence assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 441.94, ALogP 1.08, HBA 5, HBD 1, PSA 96.02, QED 0.71
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 438.44, ALogP -0.13, HBA 10, HBD 4, PSA 143.65, QED 0.32
Compound (SMILES): C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2ncc(-c3ccc(Cl)s3)s2)C1=O
InChIKey: NOXBNBGHSGDFOF-RYUDHWBXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa by fluorescence assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 505.04, ALogP 1.65, HBA 8, HBD 1, PSA 108.91, QED 0.64
Compound (SMILES): C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2n[nH]c(-c3ccc(Cl)s3)n2)C1=O
InChIKey: FKCQUVAGEOSYRU-QWRGUYRKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa by fluorescence assay
Measurement: Ki = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 488.98, ALogP 0.31, HBA 8, HBD 2, PSA 137.59, QED 0.6
Compound (SMILES): Cc1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21
InChIKey: KLRMJWTUNWLVEF-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 = 9 nM (pChEMBL 8.050000190734863)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C expressed in HEK293E cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at human 5HT2A expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 48100 nM (pChEMBL 4.320000171661377)
Descriptors: MW 494.55, ALogP 1.3, HBA 10, HBD 4, PSA 143.65, QED 0.21
Compound (SMILES): C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2ccc(-c3ccc(Cl)s3)nc2)C1=O
InChIKey: ZNUDWIGYNVFNNO-BBRMVZONSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa by fluorescence assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 499.01, ALogP 1.59, HBA 7, HBD 1, PSA 108.91, QED 0.65
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 16300 nM (pChEMBL 4.789999961853027)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at human 5HT2A expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at human 5HT2A expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C expressed in HEK293E cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 442.41, ALogP -0.3, HBA 10, HBD 4, PSA 143.65, QED 0.32
Compound (SMILES): CC(=O)N1CCN(c2ccnc(-n3ccnc3)n2)C(CC(=O)NCc2ccc3c(c2)OCO3)C1
InChIKey: HJZJKRIOLQAAGX-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 463.5, ALogP 1.13, HBA 9, HBD 1, PSA 114.71, QED 0.58
Compound (SMILES): C#Cc1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21
InChIKey: NJEJBZZKHLSYTJ-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 = 332 nM (pChEMBL 6.480000019073486)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C expressed in HEK293E cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at human 5HT2A expressed in HEK293E cells assessed as elevation of intracellular calcium by 384-FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by fluorogenic assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 447.97, ALogP 1.14, HBA 6, HBD 1, PSA 96.02, QED 0.71
Compound (SMILES): Cc1ccc2cc(S(=O)(=O)N[C@H]3CCN([C@@H](C)C(=O)N4CCOCC4)C3=O)ccc2c1
InChIKey: DENIYDALOCHOMF-JXFKEZNVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa by fluorescence assay
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 445.54, ALogP 1.27, HBA 5, HBD 1, PSA 96.02, QED 0.75
Compound (SMILES): O=C(CC1CN(Cc2ccccc2)CCN1c1ccnc(-n2ccnc2)n1)NCc1ccc2c(c1)OCO2
InChIKey: IQVGYCFOQODFLE-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 511.59, ALogP 2.79, HBA 9, HBD 1, PSA 97.64, QED 0.39
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: Displacement of [125I]DOI from human recombinant 5HT2C expressed in HEK293E cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor from rat brain membranes
Measurement: Ki = 701 nM (pChEMBL 6.150000095367432)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 53800 nM (pChEMBL 4.269999980926514)
Descriptors: MW 466.45, ALogP -0.23, HBA 11, HBD 4, PSA 160.72, QED 0.22
Compound (SMILES): C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2cc3sc(Cl)cc3s2)C1=O
InChIKey: ULFIHLYNTSPKQF-QWRGUYRKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa by fluorescence assay
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 478.02, ALogP 1.74, HBA 7, HBD 1, PSA 96.02, QED 0.71
Compound (SMILES): CC(C)CCN1CCN(c2ccnc(-n3ccnc3)n2)C(CC(=O)NCc2ccc3c(c2)OCO3)C1
InChIKey: SRHJPUAVXACAOL-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 491.6, ALogP 2.63, HBA 9, HBD 1, PSA 97.64, QED 0.49
Compound (SMILES): CC(C)OC(=O)N1CCN(c2ccnc(-n3ccnc3)n2)C(CC(=O)NCc2ccc3c(c2)OCO3)C1
InChIKey: PUXXMEUMZYBGLD-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 507.55, ALogP 2.13, HBA 10, HBD 1, PSA 123.94, QED 0.51
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1210 nM (pChEMBL 5.920000076293945)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against Human recombinant Adenosine A1 receptor stably transfected in CHO cells using [3H]CCPA as radioligand
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 408.42, ALogP -0.44, HBA 9, HBD 4, PSA 148.41, QED 0.43
Compound (SMILES): C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2ccc(/C=C/Cl)cc2)C1=O
InChIKey: WOGATBPZVOVBNK-LRPCFIKCSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa by fluorescence assay
Measurement: Ki = 314 nM (pChEMBL 6.5)
Descriptors: MW 441.94, ALogP 1.02, HBA 5, HBD 1, PSA 96.02, QED 0.71
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccnc(-n3ccnc3)n2)C(CC(=O)NCc2ccc3c(c2)OCO3)C1
InChIKey: KPPHWLDGUOOBEH-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 499.55, ALogP 0.55, HBA 10, HBD 1, PSA 131.78, QED 0.49
Compound (SMILES): O=C(CC1CNCCN1c1ccnc(-n2ccnc2)n1)NCc1ccc2c(c1)OCO2
InChIKey: NVRGDTHDSIEZRY-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 421.46, ALogP 0.88, HBA 9, HBD 2, PSA 106.43, QED 0.6
Compound (SMILES): CN1CCN2C(=O)c3c(cccc3C(F)(F)F)[C@@H]2C1
InChIKey: QSBTVNVZICWCIZ-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 = 1580 nM (pChEMBL 5.800000190734863)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A expressed in HEK293E cells
Measurement: Ki > 10000 nM (pChEMBL 5)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A expressed in HEK293E cells
Measurement: Ki > 10000 nM (pChEMBL 5)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 377.4, ALogP -0.05, HBA 10, HBD 4, PSA 134.78, QED 0.31
Compound (SMILES): C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2cc3nc(Cl)ccc3s2)C1=O
InChIKey: RWEHNUQJZCUXIC-RYUDHWBXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa by fluorescence assay
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 472.98, ALogP 1.08, HBA 7, HBD 1, PSA 108.91, QED 0.65
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 464.22, ALogP -0.84, HBA 10, HBD 4, PSA 143.65, QED 0.25
Compound (SMILES): O=C(CC1CN(Cc2ccco2)CCN1c1ccnc(-n2ccnc2)n1)NCc1ccc2c(c1)OCO2
InChIKey: ZARLWMXTKBWNAF-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 501.55, ALogP 2.38, HBA 10, HBD 1, PSA 110.78, QED 0.39
Compound (SMILES): C[C@@H]1CN2C(=O)c3c(cccc3C(F)(F)F)[C@@H]2CN1
InChIKey: PUIRTIZGCOUFDH-XCBNKYQSSA-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 > 10000 nM (pChEMBL 5)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B expressed in HEK293E cells
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B expressed in HEK293E cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 388.38, ALogP -0.54, HBA 11, HBD 4, PSA 158.57, QED 0.29
Compound (SMILES): C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2cc3cc(Cl)cnc3s2)C1=O
InChIKey: KBXRTVCEMYXBCG-FZMZJTMJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa by fluorescence assay
Measurement: Ki = 2898 nM (pChEMBL 5.539999961853027)
Descriptors: MW 472.98, ALogP 1.08, HBA 7, HBD 1, PSA 108.91, QED 0.7
Compound (SMILES): C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2cc3ncc(Cl)cc3s2)C1=O
InChIKey: STFCHVHDCAKEKC-AAEUAGOBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa by fluorescence assay
Measurement: Ki = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 472.98, ALogP 1.08, HBA 7, HBD 1, PSA 108.91, QED 0.7
Compound (SMILES): O=C(CC1CN(C(=O)c2ccccc2)CCN1c1ccnc(-n2ccnc2)n1)NCc1ccc2c(c1)OCO2
InChIKey: QUWWIESFFMGIEG-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 525.57, ALogP 2.43, HBA 9, HBD 1, PSA 114.71, QED 0.39
Compound (SMILES): C[C@@H]1NCCN2C(=O)c3c(cccc3C(F)(F)F)[C@H]12
InChIKey: NVKCCPZQJAJISN-CPCISQLKSA-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 = 24 nM (pChEMBL 7.619999885559082)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B expressed in HEK293E cells
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 438.44, ALogP -0.05, HBA 10, HBD 4, PSA 143.65, QED 0.32
Compound (SMILES): C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2ccc(-c3nnc(Cl)s3)s2)C1=O
InChIKey: JRSNMAKJGFZLQH-QWRGUYRKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa by fluorescence assay
Measurement: Ki > 15800 nM (pChEMBL 4.801000118255615)
Descriptors: MW 506.03, ALogP 1.05, HBA 9, HBD 1, PSA 121.8, QED 0.62
Compound (SMILES): CN1CCN(c2ccnc(-n3ccnc3)n2)C(CC(=O)NCc2ccc3c(c2)OCO3)C1
InChIKey: GSOOHDJMKOKFNJ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 435.49, ALogP 1.22, HBA 9, HBD 1, PSA 97.64, QED 0.62
Compound (SMILES): O=C(CC1CN(C(=O)Nc2ccccc2)CCN1c1ccnc(-n2ccnc2)n1)NCc1ccc2c(c1)OCO2
InChIKey: FYPLQLJHWZUXDJ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 540.58, ALogP 2.82, HBA 9, HBD 2, PSA 126.74, QED 0.37
Compound (SMILES): COc1ccc(Cl)c2c1C(=O)N1CCNC[C@@H]21
InChIKey: AGSBXAJKEQTLFT-QMMMGPOBSA-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 > 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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 437 nM (pChEMBL 6.360000133514404)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 398.38, ALogP -0.79, HBA 11, HBD 4, PSA 147.67, QED 0.33
Compound (SMILES): C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2ccc(-c3ncc(Cl)s3)s2)C1=O
InChIKey: UYLYPFPUTRRLTD-RYUDHWBXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa by fluorescence assay
Measurement: Ki = 3225 nM (pChEMBL 5.489999771118164)
Descriptors: MW 505.04, ALogP 1.65, HBA 8, HBD 1, PSA 108.91, QED 0.64
Compound (SMILES): O=C(CC1CN(C(=O)c2ccco2)CCN1c1ccnc(-n2ccnc2)n1)NCc1ccc2c(c1)OCO2
InChIKey: LODDVTSCZXYADZ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 515.53, ALogP 2.02, HBA 10, HBD 1, PSA 127.85, QED 0.39
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1190 nM (pChEMBL 5.920000076293945)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1380 nM (pChEMBL 5.860000133514404)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 439.43, ALogP -0.65, HBA 11, HBD 4, PSA 156.54, QED 0.3
Compound (SMILES): CNC(=O)N1CCN(c2ccnc(-n3ccnc3)n2)C(CC(=O)NCc2ccc3c(c2)OCO3)C1
InChIKey: PIQCDPVLMAIZFH-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 478.51, ALogP 0.93, HBA 9, HBD 2, PSA 126.74, QED 0.54
Compound (SMILES): O=C(CC1CN(Cc2cccc3ccccc23)CCN1c1ccnc(-n2ccnc2)n1)NCc1ccc2c(c1)OCO2
InChIKey: HSHZHZBGDQDOAU-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 561.65, ALogP 3.94, HBA 9, HBD 1, PSA 97.64, QED 0.3
Compound (SMILES): O=C(CC1CN(C(=O)NCc2ccccc2)CCN1c1ccnc(-n2ccnc2)n1)NCc1ccc2c(c1)OCO2
InChIKey: TXDBPIRWDGSMJW-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 554.61, ALogP 2.5, HBA 9, HBD 2, PSA 126.74, QED 0.34
Compound (SMILES): O=C(CC1CN(C(=O)COCc2ccccc2)CCN1c1ccnc(-n2ccnc2)n1)NCc1ccc2c(c1)OCO2
InChIKey: HPYBQXBLGMGFEK-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 569.62, ALogP 2.33, HBA 10, HBD 1, PSA 123.94, QED 0.31
Compound (SMILES): O=C(CC1CN(C(=O)OCc2ccccc2)CCN1c1ccnc(-n2ccnc2)n1)NCc1ccc2c(c1)OCO2
InChIKey: JMRAUIYBGKHYPA-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 555.6, ALogP 2.92, HBA 10, HBD 1, PSA 123.94, QED 0.35
Compound (SMILES): Cc1ccc(Cl)c2c1[C@@H]1CNCCN1C2=O
InChIKey: VVIBXDVSPAHSLA-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 = 4010 nM (pChEMBL 5.400000095367432)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A expressed in HEK293E cells
Measurement: Ki = 2420 nM (pChEMBL 5.619999885559082)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 415.38, ALogP -0.05, HBA 10, HBD 4, PSA 134.78, QED 0.34
Compound (SMILES): O=C(CC1CN(S(=O)(=O)c2ccccc2)CCN1c1ccnc(-n2ccnc2)n1)NCc1ccc2c(c1)OCO2
InChIKey: UXEWUEZKRXQCGG-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 561.62, ALogP 1.98, HBA 10, HBD 1, PSA 131.78, QED 0.34
Compound (SMILES): COc1ccc(Cl)c2c1[C@@H]1CNCCN1C2=O
InChIKey: YRPQBHKMSHZJOE-QMMMGPOBSA-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 = 86 nM (pChEMBL 7.070000171661377)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A expressed in HEK293E cells
Measurement: Ki = 1473 nM (pChEMBL 5.829999923706055)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A expressed in HEK293E cells
Measurement: Ki = 383 nM (pChEMBL 6.420000076293945)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 2450 nM (pChEMBL 5.610000133514404)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 766 nM (pChEMBL 6.119999885559082)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 452.47, ALogP 0.26, HBA 10, HBD 4, PSA 143.65, QED 0.32
Compound (SMILES): O=C(CC1CN(C(=O)Oc2ccccc2)CCN1c1ccnc(-n2ccnc2)n1)NCc1ccc2c(c1)OCO2
InChIKey: CNWNPKTZNBJRTQ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 541.57, ALogP 2.79, HBA 10, HBD 1, PSA 123.94, QED 0.38
Compound (SMILES): COc1c(Cl)ccc2c1C(=O)N1CCNC[C@@H]21
InChIKey: JGMDYLOFCDBBNK-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 = 813 nM (pChEMBL 6.090000152587891)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A expressed in HEK293E cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 901 nM (pChEMBL 6.039999961853027)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 4090 nM (pChEMBL 5.389999866485596)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C expressed in HEK293E cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A expressed in HEK293E cells
Measurement: Ki = 1780 nM (pChEMBL 5.75)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A expressed in HEK293E cells
Measurement: Ki = 589 nM (pChEMBL 6.230000019073486)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A expressed in HEK293E cells
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1870 nM (pChEMBL 5.730000019073486)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 456.43, ALogP 0.09, HBA 10, HBD 4, PSA 143.65, QED 0.31
Compound (SMILES): C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2ccc(-c3ccc(Cl)s3)o2)C1=O
InChIKey: QQFAZJXUVBXEGS-STQMWFEESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa by fluorescence assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 487.99, ALogP 1.79, HBA 7, HBD 1, PSA 109.16, QED 0.66
Compound (SMILES): CCc1cc(Cl)c2c(c1)[C@@H]1CNCCN1C2=O
InChIKey: YMMIJLPGZMHLGI-NSHDSACASA-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 = 4960 nM (pChEMBL 5.300000190734863)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C expressed in HEK293E cells
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C expressed in HEK293E cells
Measurement: Ki = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 298.26, ALogP 2.01, HBA 3, HBD 1, PSA 49.41, QED 0.81