lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1c(O)cc(C2CC(=O)c3c(cc(O)c(C/C=C(\C)CCC=C(C)C)c3O)O2)cc1O
InChIKey: GMGRYHOHJJROMP-OVCLIPMQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE assessed as acetylthiocholine iodide hydrolysis after 10 mins preincubation by spectrophotometry
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 454.52, ALogP 5.46, HBA 7, HBD 4, PSA 116.45, QED 0.41
Compound (SMILES): COc1cc(C2CC(=O)c3c(cc(O)c(C/C=C(\C)CCC=C(C)C)c3O)O2)cc(OC)c1O
InChIKey: UPBJEHBYZUPVDF-CXUHLZMHSA-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 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 468.55, ALogP 5.76, HBA 7, HBD 3, PSA 105.45, QED 0.42
Compound (SMILES): C[C@]12CC[C@@H]3c4cc([N+](=O)[O-])c(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: OIGZVIFJWQNUOV-JPVZDGGYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human placental microsomes using [3H]E1S as substrate after 30 mins by scintillation spectrometry
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 394.45, ALogP 2.6, HBA 6, HBD 1, PSA 129.6, QED 0.62
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)c([N+](=O)[O-])c4CC[C@H]3[C@@H]1CCC2=O
InChIKey: HVZDCAIKDVGWCI-QDTBLXIISA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human placental microsomes using [3H]E1S as substrate after 30 mins by scintillation spectrometry
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 394.45, ALogP 2.6, HBA 6, HBD 1, PSA 129.6, QED 0.62
Compound (SMILES): C=CCc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: ZLJGIFTUSHJRAK-HPNQWNLUSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human placental microsomes using [3H]E1S as substrate after 30 mins by scintillation spectrometry
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 389.52, ALogP 3.42, HBA 4, HBD 1, PSA 86.46, QED 0.8
Compound (SMILES): C=CCc1cc2c(c(CC=C)c1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: LVXPRJWJIYBWTF-QNJCZANYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human placental microsomes using [3H]E1S as substrate after 30 mins by scintillation spectrometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.58, ALogP 4.15, HBA 4, HBD 1, PSA 86.46, QED 0.69
Compound (SMILES): CCCc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: KWKZPEYZPXVTRH-HPNQWNLUSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human placental microsomes using [3H]E1S as substrate after 30 mins by scintillation spectrometry
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 391.53, ALogP 3.65, HBA 4, HBD 1, PSA 86.46, QED 0.85
Compound (SMILES): CCCc1c(OS(N)(=O)=O)ccc2c1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: JXLZMUFNHKEMLU-RDBAUFEQSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human placental microsomes using [3H]E1S as substrate after 30 mins by scintillation spectrometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.53, ALogP 3.65, HBA 4, HBD 1, PSA 86.46, QED 0.85
Compound (SMILES): CCCc1cc2c(c(CCC)c1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: XIHGCJPNNVYOMT-QNJCZANYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human placental microsomes using [3H]E1S as substrate after 30 mins by scintillation spectrometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.61, ALogP 4.6, HBA 4, HBD 1, PSA 86.46, QED 0.71
Compound (SMILES): C[C@]12CC[C@@H]3c4cc(F)c(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: HRICESCEKKGRKZ-JPVZDGGYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human placental microsomes using [3H]E1S as substrate after 30 mins by scintillation spectrometry
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 367.44, ALogP 2.83, HBA 4, HBD 1, PSA 86.46, QED 0.87
Compound (SMILES): C[C@]12CC[C@@H]3c4cc(Cl)c(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: OCMPCNKBNUQUCT-JPVZDGGYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human placental microsomes using [3H]E1S as substrate after 30 mins by scintillation spectrometry
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 383.9, ALogP 3.35, HBA 4, HBD 1, PSA 86.46, QED 0.85
Compound (SMILES): C[C@]12CC[C@@H]3c4cc(C#N)c(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: PAKPGTCJLPCIJC-MVWRLGRASA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human placental microsomes using [3H]E1S as substrate after 30 mins by scintillation spectrometry
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 374.46, ALogP 2.57, HBA 5, HBD 1, PSA 110.25, QED 0.86
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)c(Br)c4CC[C@H]3[C@@H]1CCC2=O
InChIKey: IUKXNYBKONIYQP-QDTBLXIISA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human placental microsomes using [3H]E1S as substrate after 30 mins by scintillation spectrometry
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 428.35, ALogP 3.46, HBA 4, HBD 1, PSA 86.46, QED 0.78
Compound (SMILES): C[C@@]12CCC[C@H]1[C@@H]1CCc3cc(OS(N)(=O)=O)ccc3[C@H]1CC2
InChIKey: HNLBHJBMLWFWSC-BDXSIMOUSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human placental microsomes using [3H]E1S as substrate after 30 mins by scintillation spectrometry
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 335.47, ALogP 3.52, HBA 3, HBD 1, PSA 69.39, QED 0.9
Compound (SMILES): C[C@]12CC[C@@H]3c4cc5c(cc4CC[C@H]3[C@@H]1CCC2=O)OS(=O)(=O)N5
InChIKey: QJHGMHTVCYVQCE-JPVZDGGYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human placental microsomes using [3H]E1S as substrate after 30 mins by scintillation spectrometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.44, ALogP 3.16, HBA 4, HBD 1, PSA 72.47, QED 0.78
Compound (SMILES): CN1c2cc3c(cc2OS1(=O)=O)CC[C@@H]1[C@@H]3CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: BTYGZCXDCRJNEM-QPWUGHHJSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human placental microsomes using [3H]E1S as substrate after 30 mins by scintillation spectrometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.46, ALogP 3.19, HBA 4, HBD 0, PSA 63.68, QED 0.71
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc5c(c4CC[C@H]3[C@@H]1CCC2=O)NS(=O)(=O)O5
InChIKey: KGWZQSAGHZCSMA-QDTBLXIISA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human placental microsomes using [3H]E1S as substrate after 30 mins by scintillation spectrometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.44, ALogP 3.16, HBA 4, HBD 1, PSA 72.47, QED 0.78
Compound (SMILES): C[C@]12CC[C@@H]3c4cc(C(F)F)c(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: YAYQRYPMSZAIEL-RHQBZFHZSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human placental microsomes using [3H]E1S as substrate after 30 mins by scintillation spectrometry
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 399.46, ALogP 3.63, HBA 4, HBD 1, PSA 86.46, QED 0.84
Compound (SMILES): Clc1ncc(Cn2ccnc2)cc1-c1cccs1
InChIKey: GHAFHJPLACVZAO-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 275.76, ALogP 3.71, HBA 4, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): c1csc(-c2ncccc2Cn2ccnc2)c1
InChIKey: SCXLPUWSFUALAY-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 241.32, ALogP 3.05, HBA 4, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): c1ccc2sc(-c3ccc(Cn4ccnc4)cn3)cc2c1
InChIKey: XDFGFMSHVHUFHW-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 291.38, ALogP 4.21, HBA 4, HBD 0, PSA 30.71, QED 0.57
Compound (SMILES): c1ccc2c(-c3ccc(Cn4ccnc4)cn3)csc2c1
InChIKey: JJCFTOXECCZMEX-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 291.38, ALogP 4.21, HBA 4, HBD 0, PSA 30.71, QED 0.57
Compound (SMILES): c1coc(-c2ccc(Cn3ccnc3)cn2)c1
InChIKey: KXXPEQYOMQDBDO-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 225.25, ALogP 2.59, HBA 4, HBD 0, PSA 43.85, QED 0.69
Compound (SMILES): c1cn(Cc2ccc(-c3ccoc3)nc2)cn1
InChIKey: BDOFEVRLGSFGCU-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 225.25, ALogP 2.59, HBA 4, HBD 0, PSA 43.85, QED 0.69
Compound (SMILES): c1ccc2oc(-c3ccc(Cn4ccnc4)cn3)cc2c1
InChIKey: VAUXLTVBFLHIEQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 275.31, ALogP 3.74, HBA 4, HBD 0, PSA 43.85, QED 0.57
Compound (SMILES): c1coc(-c2cc(Cn3ccnc3)cnc2-c2ccco2)c1
InChIKey: SERAFSBHWYAMRL-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 291.31, ALogP 3.85, HBA 5, HBD 0, PSA 56.99, QED 0.57
Compound (SMILES): Cc1nc2cnccc2n1C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: QYTDFOKICJWGHE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 410.57, ALogP 5.6, HBA 4, HBD 0, PSA 33.95, QED 0.41
Compound (SMILES): Brc1ccc(OCc2ccccc2)c(CNCc2ccccn2)c1
InChIKey: CKZWAKFMBLJCHI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity to C-terminus C9-tagged immobilized CCR5 by SPR analysis
Measurement: Kd = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 383.29, ALogP 4.71, HBA 3, HBD 1, PSA 34.15, QED 0.64
Compound (SMILES): COc1nc(Cl)c(Cl)nc1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: OUZKJGOSIGMDHS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity to C-terminus C9-tagged immobilized CCR5 after 1 min by SPR assay
Measurement: Kd = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 374.66, ALogP 3.31, HBA 6, HBD 1, PSA 81.18, QED 0.89
Compound (SMILES): COc1nc(Br)cnc1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: TZYSLHTWOJFPSJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity to C-terminus C9-tagged immobilized CCR5 after 1 min by SPR assay
Measurement: Kd = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 384.66, ALogP 2.76, HBA 6, HBD 1, PSA 81.18, QED 0.88
Compound (SMILES): O=C(O)Cc1cccc(Oc2ccccc2NS(=O)(=O)c2ccccc2)c1
InChIKey: YVKIWFSALXZQGO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGH2 from human CRTH2 receptor expressed in HEK293 cells by scintillation counting in presence of buffer containing 0.5% BSA
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 383.43, ALogP 3.91, HBA 4, HBD 2, PSA 92.7, QED 0.65
Compound (SMILES): COc1ccc(CC(=O)O)cc1C(=O)c1ccccc1NS(=O)(=O)c1ccc(C)cc1
InChIKey: MLAJCQYUIRABMM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGH2 from human CRTH2 receptor expressed in HEK293 cells by scintillation counting in presence of buffer containing 0.5% BSA
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 439.49, ALogP 3.66, HBA 5, HBD 2, PSA 109.77, QED 0.52
Compound (SMILES): O=C(O)Cc1cccc(Oc2ccccc2NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: MOPXRLKDQNFEHT-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGH2 from human CRTH2 receptor expressed in HEK293 cells by scintillation counting in presence of buffer containing 0.5% BSA
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 452.32, ALogP 5.21, HBA 4, HBD 2, PSA 92.7, QED 0.51
Compound (SMILES): COc1ccc(CC(=O)O)cc1C(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: RLMRNLMNEJJASD-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGH2 from human CRTH2 receptor expressed in HEK293 cells by scintillation counting in presence of buffer containing 0.5% BSA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 494.35, ALogP 4.66, HBA 5, HBD 2, PSA 109.77, QED 0.44
Compound (SMILES): COc1ccc(CC(=O)O)cc1C1=NCC(=O)N(Cc2ccccc2)c2ccccc21
InChIKey: VNYIESSUMLDRIN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGH2 from human CRTH2 receptor expressed in HEK293 cells by scintillation counting in presence of buffer containing 0.5% BSA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 414.46, ALogP 3.71, HBA 4, HBD 1, PSA 79.2, QED 0.67
Compound (SMILES): COc1ccc(CC(=O)O)cc1C1=NCC(=O)N(Cc2ccc(F)cc2)c2ccccc21
InChIKey: AUMFSVOAGVFNOW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGH2 from human CRTH2 receptor expressed in HEK293 cells by scintillation counting in presence of buffer containing 0.5% BSA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 432.45, ALogP 3.85, HBA 4, HBD 1, PSA 79.2, QED 0.64
Compound (SMILES): COc1ccc(CC(=O)O)cc1C1=NCC(=O)N(Cc2ccc(F)c(F)c2)c2ccccc21
InChIKey: MFNUBLQNLANPCY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGH2 from human CRTH2 receptor expressed in HEK293 cells by scintillation counting in presence of buffer containing 0.5% BSA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 450.44, ALogP 3.98, HBA 4, HBD 1, PSA 79.2, QED 0.62
Compound (SMILES): COc1ccc(CC(=O)O)cc1C1=NCC(=O)N(Cc2ccc(Cl)cc2)c2ccccc21
InChIKey: WWTUPLYVAGCTLH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGH2 from human CRTH2 receptor expressed in HEK293 cells by scintillation counting in presence of buffer containing 0.5% BSA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 448.91, ALogP 4.36, HBA 4, HBD 1, PSA 79.2, QED 0.61
Compound (SMILES): COc1ccc(CC(=O)O)cc1C1=NCC(=O)N(Cc2cccc(Cl)c2)c2ccccc21
InChIKey: NXCDZFUIBFSZSA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGH2 from human CRTH2 receptor expressed in HEK293 cells by scintillation counting in presence of buffer containing 0.5% BSA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 448.91, ALogP 4.36, HBA 4, HBD 1, PSA 79.2, QED 0.61
Compound (SMILES): COc1ccc(CC(=O)O)cc1C1=NCC(=O)N(Cc2ccc(Cl)cc2Cl)c2ccccc21
InChIKey: VXEXWVJANXORJO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGH2 from human CRTH2 receptor expressed in HEK293 cells by scintillation counting in presence of buffer containing 0.5% BSA
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 483.35, ALogP 5.01, HBA 4, HBD 1, PSA 79.2, QED 0.53
Compound (SMILES): COc1ccc(CC(=O)O)cc1C1=NCC(=O)N(Cc2ccc(C)cc2)c2ccccc21
InChIKey: XWNQVEPCBCVYHV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGH2 from human CRTH2 receptor expressed in HEK293 cells by scintillation counting in presence of buffer containing 0.5% BSA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 428.49, ALogP 4.01, HBA 4, HBD 1, PSA 79.2, QED 0.64
Compound (SMILES): COc1ccc(CC(=O)O)cc1C1=NCC(=O)N(Cc2ccc(C(F)(F)F)cc2)c2ccccc21
InChIKey: FZQJQWGWGPOIFR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGH2 from human CRTH2 receptor expressed in HEK293 cells by scintillation counting in presence of buffer containing 0.5% BSA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 482.46, ALogP 4.73, HBA 4, HBD 1, PSA 79.2, QED 0.55
Compound (SMILES): COc1ccc(CC(=O)O)cc1C1=NCC(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ccccc21
InChIKey: BAKJCGFRICITDM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGH2 from human CRTH2 receptor expressed in HEK293 cells by scintillation counting in presence of buffer containing 0.5% BSA
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 498.46, ALogP 4.61, HBA 5, HBD 1, PSA 88.43, QED 0.51
Compound (SMILES): COc1ccc(CC(=O)O)cc1-c1nc(=O)n(Cc2ccccc2)c2ccccc12
InChIKey: ADERDZOXBXJGOG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGH2 from human CRTH2 receptor expressed in HEK293 cells by scintillation counting in presence of buffer containing 0.5% BSA
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 400.43, ALogP 3.75, HBA 5, HBD 1, PSA 81.42, QED 0.53
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C1=O
InChIKey: ASOJAQMDOPVKDT-LVVOHLSDSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity to human sst4 by in vitro receptor autoradiography assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 837.03, ALogP 2.66, HBA 8, HBD 6, PSA 210.27, QED 0.12
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: RLJBXZMGMNTLBQ-GOSPLTSISA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity to human sst5 by in vitro receptor autoradiography assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 823.01, ALogP 2.31, HBA 8, HBD 7, PSA 219.06, QED 0.11
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C1=O
InChIKey: JOCSFFZMFPMZFX-GERVPSNRSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity to human sst5 by in vitro receptor autoradiography assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 823.01, ALogP 2.31, HBA 8, HBD 7, PSA 219.06, QED 0.11
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: PYIFQVKTNXNUCZ-GERVPSNRSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity to human sst4 by in vitro receptor autoradiography assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 823.01, ALogP 2.31, HBA 8, HBD 7, PSA 219.06, QED 0.11
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: HIPRHTXZCPIYPG-UNNGUJMWSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity to human sst4 by in vitro receptor autoradiography assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 837.03, ALogP 2.66, HBA 8, HBD 6, PSA 210.27, QED 0.12
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C1=O
InChIKey: XGEQBDZLGVZTTP-ZFNCLPAISA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity to human sst4 by in vitro receptor autoradiography assay
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 837.03, ALogP 2.66, HBA 8, HBD 6, PSA 210.27, QED 0.12
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C1=O
InChIKey: SJIMFBGRZWUIGY-BGXLBEBNSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity to human sst4 by in vitro receptor autoradiography assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 851.06, ALogP 3, HBA 8, HBD 5, PSA 201.48, QED 0.14
Compound (SMILES): Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCCCCCNC(=O)c1c(C)c(N2CCN(C)CC2)nc2ccccc12
InChIKey: KSCRMMICZJKBQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5HT3 receptor in Wistar rat cortical membranes by liquid scintillation spectrometry
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 650.87, ALogP 4.62, HBA 8, HBD 2, PSA 96.94, QED 0.23
Compound (SMILES): Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCCCCCCNC(=O)c1c(C)c(N2CCN(C)CC2)nc2ccccc12
InChIKey: QDDFYHFHWWVLRP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5HT3 receptor in Wistar rat cortical membranes by liquid scintillation spectrometry
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 664.9, ALogP 5.01, HBA 8, HBD 2, PSA 96.94, QED 0.2
Compound (SMILES): Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCCCCCCCNC(=O)c1c(C)c(N2CCN(C)CC2)nc2ccccc12
InChIKey: FMIJNFTZRSVGEY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5HT3 receptor in Wistar rat cortical membranes by liquid scintillation spectrometry
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 678.93, ALogP 5.4, HBA 8, HBD 2, PSA 96.94, QED 0.18
Compound (SMILES): O=C(OCC1CO1)c1ccc(CCc2ccccc2)cc1
InChIKey: NYDUBUPLYJUACQ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 282.34, ALogP 3.03, HBA 3, HBD 0, PSA 38.83, QED 0.6
Compound (SMILES): O=C(Cc1ccc(Cc2ccccc2)cc1)OCC1CCCCO1
InChIKey: HRCRFYJRHXTUJG-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 324.42, ALogP 3.93, HBA 3, HBD 0, PSA 35.53, QED 0.76
Compound (SMILES): O=C(CCc1ccc(Cc2ccccc2)cc1)OCC1CCCCO1
InChIKey: AZCQQNAUGLPHGR-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 338.45, ALogP 4.32, HBA 3, HBD 0, PSA 35.53, QED 0.71
Compound (SMILES): O=C(CCCc1ccc(Cc2ccccc2)cc1)OCC1CCCCO1
InChIKey: APPKTFBJYNMGKU-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant his-tagged MAGL expressed in Escherichia coli assessed as hydrolysis of 4-nitrophenyl acetate after 20 mins by microplate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.47, ALogP 4.71, HBA 3, HBD 0, PSA 35.53, QED 0.65
Compound (SMILES): O=C(OCC1CCCCO1)c1ccc(CCc2ccccc2)cc1
InChIKey: VVDGLDQVEIVQBM-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 324.42, ALogP 4.2, HBA 3, HBD 0, PSA 35.53, QED 0.75
Compound (SMILES): O=C(CCCCCc1ccc(-c2ccccc2)cc1)OC[C@H]1CO1
InChIKey: ZFBCBALKAKGXMN-HXUWFJFHSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant his-tagged MAGL expressed in Escherichia coli assessed as hydrolysis of 4-nitrophenyl acetate after 20 mins by microplate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.42, ALogP 4.4, HBA 3, HBD 0, PSA 38.83, QED 0.39
Compound (SMILES): O=C(CCCCCc1ccc(-c2ccccc2)cc1)OC[C@@H]1CO1
InChIKey: ZFBCBALKAKGXMN-FQEVSTJZSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant his-tagged MAGL expressed in Escherichia coli assessed as hydrolysis of 4-nitrophenyl acetate after 20 mins by microplate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.42, ALogP 4.4, HBA 3, HBD 0, PSA 38.83, QED 0.39
Compound (SMILES): O=C(Cc1ccc(Cc2ccccc2)cc1)OC[C@H]1CO1
InChIKey: AADKPDGTJHDJAJ-QGZVFWFLSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant his-tagged MAGL expressed in Escherichia coli assessed as hydrolysis of 4-nitrophenyl acetate after 20 mins by microplate reader
Measurement: IC50 = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 282.34, ALogP 2.76, HBA 3, HBD 0, PSA 38.83, QED 0.6
Compound (SMILES): O=C(Cc1ccc(Cc2ccccc2)cc1)OC[C@@H]1CO1
InChIKey: AADKPDGTJHDJAJ-KRWDZBQOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain membrane FAAH assessed as [3H]-anandamide hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 282.34, ALogP 2.76, HBA 3, HBD 0, PSA 38.83, QED 0.6
Compound (SMILES): O=C(CCCCCc1ccc(-c2ccccc2)cc1)OC(CO)CO
InChIKey: ZDLSZSPJHZXEHK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain membrane FAAH assessed as [3H]-anandamide hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 342.44, ALogP 3.35, HBA 4, HBD 2, PSA 66.76, QED 0.51
Compound (SMILES): O=C(Cc1ccc(Cc2ccccc2)cc1)OC(CO)CO
InChIKey: IWKDZKAHQXMICO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain membrane FAAH assessed as [3H]-anandamide hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.35, ALogP 1.72, HBA 4, HBD 2, PSA 66.76, QED 0.76
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCNc4c5c(nc6ccccc46)CCCC5)c3C(C1)C2.Cl
InChIKey: QHOFVOHOQYQADR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 565.21, ALogP 9.4, HBA 4, HBD 2, PSA 49.84, QED 0.16
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCN(C)CCCNc4c5c(nc6ccccc46)CCCC5)c3C(C1)C2.Cl
InChIKey: FDRWHNGXYZVQOM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 594.25, ALogP 8.55, HBA 5, HBD 2, PSA 53.08, QED 0.14
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCNc4c5c(nc6ccccc46)CCCC5)c3C(C1)C2.Cl
InChIKey: DRDXGPAVJFGPAM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 593.26, ALogP 10.18, HBA 4, HBD 2, PSA 49.84, QED 0.13
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)c3C(C1)C2.Cl
InChIKey: NREBCSRPUYUIKI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 599.65, ALogP 10.05, HBA 4, HBD 2, PSA 49.84, QED 0.15
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCN(C)CCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)c3C(C1)C2.Cl
InChIKey: XARJTJWKPUJBFU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 628.69, ALogP 9.2, HBA 5, HBD 2, PSA 53.08, QED 0.14
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)c3C(C1)C2.Cl
InChIKey: IGLAFIPRFSVYKQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 1.32 nM (pChEMBL 8.880000114440918)
Descriptors: MW 627.7, ALogP 10.83, HBA 4, HBD 2, PSA 49.84, QED 0.13
Compound (SMILES): CC1=C[C@H]2Cc3nc4cc(Cl)ccc4c(N)c3[C@@H](C1)C2.Cl
InChIKey: PIFZZHUTNUAVBT-DHXVBOOMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 284.79, ALogP 4.47, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): COc1ccc(C(=O)CC2(O)C(=O)Nc3c(Cl)ccc(Cl)c32)cc1
InChIKey: HLXSCTYHLQHQDJ-UHFFFAOYSA-N
Target: EWS-Fli1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16198
Assay: Inhibition of interaction of EWS-Fli1 to GST-tagged RNA Helicase A (647-1075) by surface plasmon resonance
Measurement: Kd = 9480 nM (pChEMBL 5.019999980926514)
Descriptors: MW 366.2, ALogP 3.41, HBA 4, HBD 2, PSA 75.63, QED 0.81
Compound (SMILES): O=C(N[C@H]1CCCC[C@@H]1OCc1ccccc1)c1coc(-c2ccc(C(=O)N3CCC(N4CCCC4)CC3)cc2)n1
InChIKey: VICOCSRCCXPWRK-JDXGNMNLSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Orthosteric antagonist activity at M2 receptor by AS-MS analysis
Measurement: Kd = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 556.71, ALogP 5.3, HBA 6, HBD 1, PSA 87.91, QED 0.41
Compound (SMILES): CC[C@@H](NCc1cccc(C(=O)NCCOc2ccccc2)c1)c1ccccc1
InChIKey: JDTVIASCYMIUAX-XMMPIXPASA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Negative allosteric modulation at M2 receptor by AS-MS analysis
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 388.51, ALogP 4.74, HBA 3, HBD 2, PSA 50.36, QED 0.49
Compound (SMILES): NC(=O)[C@@H]1CCCNC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)[C@H](Cc2ccco2)NC(=O)[C@H](CC2CC2)NC(=O)/C=C/C(=O)N1
InChIKey: UUIIGTUSAZBSFQ-GTEOFLRFSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC by DEL method
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 651.68, ALogP -0.34, HBA 9, HBD 6, PSA 244.87, QED 0.16
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NC(CC(=O)O)Cc1cccc3ccccc13)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: GXJGFPZJFOLIFD-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of BakBH3 from Bcl-xL by DEL method
Measurement: Kd = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 569.06, ALogP 6.2, HBA 5, HBD 2, PSA 97.63, QED 0.22
Compound (SMILES): C/C=C/C#CC#CCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: QIFYDSMWESCVBZ-FAOXUISGSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley rat lens aldose reductase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 310.35, ALogP -0.83, HBA 6, HBD 4, PSA 99.38, QED 0.39
Compound (SMILES): N[C@H]1CN(c2ccc(-n3ccc(OCc4ccccc4)cc3=O)cn2)C[C@@H]1c1cc(F)ccc1F
InChIKey: QJQHBMMHTBWFLJ-NOZRDPDXSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCH1R expressed in CHO cells assessed as inhibition of MCH-induced response
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 474.51, ALogP 4.02, HBA 6, HBD 1, PSA 73.38, QED 0.46
Compound (SMILES): N[C@H]1CN(c2ccc(CCNC(=O)c3ccc(OCC4CC4)cc3)cn2)C[C@@H]1c1cc(F)ccc1F
InChIKey: YAMBDJLWOBAEIP-RSXGOPAZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCH1R expressed in CHO cells assessed as inhibition of MCH-induced response
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 492.57, ALogP 4.05, HBA 5, HBD 2, PSA 80.48, QED 0.47
Compound (SMILES): CCCCOc1ccc2c(c1)CCN(c1ccc(N3C[C@H](c4cc(F)ccc4F)[C@@H](N)C3)nc1)C2=O
InChIKey: ZMWYWQVZULSCIY-RSXGOPAZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCH1R expressed in CHO cells assessed as inhibition of MCH-induced response
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 492.57, ALogP 4.67, HBA 5, HBD 1, PSA 71.69, QED 0.49
Compound (SMILES): N[C@H]1CN(c2ccc(-n3ccnc(CCCc4ccccc4)c3=O)cn2)C[C@@H]1c1cc(F)ccc1F
InChIKey: RBJAAKXWHHDSML-NOZRDPDXSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCH1R expressed in CHO cells assessed as inhibition of MCH-induced response
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 487.55, ALogP 4.01, HBA 6, HBD 1, PSA 77.04, QED 0.43
Compound (SMILES): N[C@H]1CN(c2ccc(-n3ccc(OCc4ccccc4)cc3=O)cn2)C[C@@H]1c1cc(F)c(F)cc1F
InChIKey: IXRYCRCZOSRBDA-BWKNWUBXSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCH1R expressed in CHO cells assessed as inhibition of MCH-induced response
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 492.5, ALogP 4.16, HBA 6, HBD 1, PSA 73.38, QED 0.41
Compound (SMILES): N[C@H]1CN(c2ccc(-n3ccc(OCc4ccccc4)cc3=O)cn2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIKey: OFKFNGSBLPQTPU-RLWLMLJZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCH1R expressed in CHO cells assessed as inhibition of MCH-induced response
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 506.53, ALogP 4.55, HBA 6, HBD 1, PSA 73.38, QED 0.39
Compound (SMILES): N[C@H]1CN(c2cc(-c3ccccc3)ncn2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIKey: REJDGNMNCOTUBO-KUHUBIRLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 384.4, ALogP 3.88, HBA 4, HBD 1, PSA 55.04, QED 0.7
Compound (SMILES): N[C@@H]1CCN(c2ccc(-n3ccc(OCc4ccccc4)cc3=O)cn2)C1
InChIKey: FKBVLHJCVFCOSQ-QGZVFWFLSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCH1R expressed in forskolin-stimulated CHO cells assessed as inhibition of MCH-induced cAMP accumulation after 90 mins
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 362.43, ALogP 2.35, HBA 6, HBD 1, PSA 73.38, QED 0.75
Compound (SMILES): COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@H]3c2ccc3c(c2)OCO3)cc(OC)c1O
InChIKey: WQXZSCSXVJCPOG-MFRYECHYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-fused PPARalpha LBD expressed in HepG2 cells after 20 hrs by luminescence assay
Measurement: EC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 386.4, ALogP 3.21, HBA 7, HBD 1, PSA 75.61, QED 0.86
Compound (SMILES): COc1cc([C@H]2OC[C@@H]3[C@H]2CO[C@H]3c2ccc3c(c2)OCO3)ccc1O
InChIKey: VBIRCRCPHNUJAS-FQZPYLGXSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-fused PPARalpha LBD expressed in HepG2 cells after 20 hrs by luminescence assay
Measurement: EC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 356.37, ALogP 3.2, HBA 6, HBD 1, PSA 66.38, QED 0.91
Compound (SMILES): COc1cc([C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2ccc3c(c2)OCO3)ccc1O
InChIKey: VBIRCRCPHNUJAS-NSMLZSOPSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-fused PPARalpha LBD expressed in HepG2 cells after 20 hrs by luminescence assay
Measurement: EC50 = 53200 nM (pChEMBL 4.269999980926514)
Descriptors: MW 356.37, ALogP 3.2, HBA 6, HBD 1, PSA 66.38, QED 0.91
Compound (SMILES): CC(C)(O)C1=C[C@@H](O)[C@@](C)(O)CC1
InChIKey: CYSRURFSGZEJNU-SCZZXKLOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-fused PPARalpha LBD expressed in HepG2 cells after 20 hrs by luminescence assay
Measurement: EC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 186.25, ALogP 0.59, HBA 3, HBD 3, PSA 60.69, QED 0.53
Compound (SMILES): COc1ccc([C@@H](O)[C@H](O)CO)cc1OC
InChIKey: NHELEQGRSPWRNT-LDYMZIIASA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-fused PPARalpha LBD expressed in HepG2 cells after 20 hrs by luminescence assay
Measurement: EC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 228.24, ALogP 0.09, HBA 5, HBD 3, PSA 79.15, QED 0.67
Compound (SMILES): C/C=C\CC/C=C/C=C/C(=O)NCC(C)C
InChIKey: OCUXKVCDBHKIIP-QYHQRLDKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-fused PPARalpha LBD expressed in HepG2 cells after 20 hrs by luminescence assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 221.34, ALogP 3.23, HBA 1, HBD 1, PSA 29.1, QED 0.3
Compound (SMILES): CC=C/C=C\CC/C=C/C=C/C(=O)NCC(C)C
InChIKey: VLGRWXYRKYWRPX-NWUZEOGLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-fused PPARalpha LBD expressed in HepG2 cells after 20 hrs by luminescence assay
Measurement: EC50 = 46100 nM (pChEMBL 4.340000152587891)
Descriptors: MW 247.38, ALogP 3.78, HBA 1, HBD 1, PSA 29.1, QED 0.39
Compound (SMILES): Cl.c1ccc(C2CCNCC2)cc1
InChIKey: UPZJLQCUYUTZIE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from 5HT2C receptor expressed in CHO cell membranes after 90 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 161.25, ALogP 2.15, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): Cc1ccc(C2CCNCC2)cc1.Cl
InChIKey: ROPXDRJXVYKIPI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from 5HT2C receptor expressed in CHO cell membranes after 90 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 175.27, ALogP 2.46, HBA 1, HBD 1, PSA 12.03, QED 0.69
Compound (SMILES): Cc1cccc(C2CCNCC2)c1.Cl
InChIKey: ZVKQARCPEZNELE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from 5HT2C receptor expressed in CHO cell membranes after 90 mins by scintillation counting
Measurement: Ki = 3130 nM (pChEMBL 5.5)
Descriptors: MW 175.27, ALogP 2.46, HBA 1, HBD 1, PSA 12.03, QED 0.69
Compound (SMILES): Cc1ccccc1C1CCNCC1.Cl
InChIKey: UJEPFWNSLTXXGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from 5HT2C receptor expressed in CHO cell membranes after 90 mins by scintillation counting
Measurement: Ki = 3170 nM (pChEMBL 5.5)
Descriptors: MW 175.27, ALogP 2.46, HBA 1, HBD 1, PSA 12.03, QED 0.69
Compound (SMILES): COc1ccc(C2CCNCC2)cc1.Cl
InChIKey: GTHXQDYBGATGPF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from 5HT2C receptor expressed in CHO cell membranes after 90 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 191.27, ALogP 2.16, HBA 2, HBD 1, PSA 21.26, QED 0.77
Compound (SMILES): COc1cccc(C2CCNCC2)c1.Cl
InChIKey: UFIHUSFFAGVMDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from 5HT2C receptor expressed in CHO cell membranes after 90 mins by scintillation counting
Measurement: Ki = 6190 nM (pChEMBL 5.210000038146973)
Descriptors: MW 191.27, ALogP 2.16, HBA 2, HBD 1, PSA 21.26, QED 0.77
Compound (SMILES): COc1ccccc1C1CCNCC1.Cl
InChIKey: NMYBDSDZFMDKAC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from 5HT2C receptor expressed in CHO cell membranes after 90 mins by scintillation counting
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 191.27, ALogP 2.16, HBA 2, HBD 1, PSA 21.26, QED 0.77
Compound (SMILES): Cl.FC(F)(F)c1ccc(C2CCNCC2)cc1
InChIKey: KURKYPUJETYTIT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from 5HT2C receptor expressed in CHO cell membranes after 90 mins by scintillation counting
Measurement: Ki = 8320 nM (pChEMBL 5.079999923706055)
Descriptors: MW 229.24, ALogP 3.17, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): Cl.FC(F)(F)c1cccc(C2CCNCC2)c1
InChIKey: OGZONGZRKSIERU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from 5HT2C receptor expressed in CHO cell membranes after 90 mins by scintillation counting
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 229.24, ALogP 3.17, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): Cl.FC(F)(F)c1ccccc1C1CCNCC1
InChIKey: BZYIRYKJNSACFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from 5HT2C receptor expressed in CHO cell membranes after 90 mins by scintillation counting
Measurement: Ki = 826 nM (pChEMBL 6.079999923706055)
Descriptors: MW 229.24, ALogP 3.17, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): Cl.Clc1ccc(C2CCNCC2)cc1
InChIKey: KJZPSLZQMISKHY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from 5HT2C receptor expressed in CHO cell membranes after 90 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 195.69, ALogP 2.81, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): Clc1cccc(C2CCNCC2)c1.O=C(O)C(F)(F)F
InChIKey: MWMXKEUTWQIWEG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from 5HT2C receptor expressed in CHO cell membranes using 11 concentration of ligand after 90 mins by scintillation counting using complete competition binding curves analysis
Measurement: Ki = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 195.69, ALogP 2.81, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): Cl.Fc1ccc(C2CCNCC2)cc1
InChIKey: ILPIXXSCUKTFGB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from 5HT2C receptor expressed in CHO cell membranes after 90 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 179.24, ALogP 2.29, HBA 1, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): Cl.Oc1cccc(C2CCNCC2)c1
InChIKey: SGLLWOAOHCZOCQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from 5HT2C receptor expressed in CHO cell membranes after 90 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 177.25, ALogP 1.86, HBA 2, HBD 2, PSA 32.26, QED 0.69
Compound (SMILES): Cc1cccc(C2CCNCC2)c1C.Cl
InChIKey: IVAIIEOFJOMKTB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from 5HT2C receptor expressed in CHO cell membranes after 90 mins by scintillation counting
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 189.3, ALogP 2.77, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): CN(C)c1ccc(C2CCNCC2)cc1.Cl
InChIKey: TVVHRQDRHOXINO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from 5HT2C receptor expressed in CHO cell membranes after 90 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 204.32, ALogP 2.22, HBA 2, HBD 1, PSA 15.27, QED 0.79