lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(-c2ccc3c(-c4ccnc(Nc5ccc6c(c5)OCCO6)n4)cnn3n2)cc1
InChIKey: HJWJIQIDROUCNV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki > 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 422.45, ALogP 4.37, HBA 8, HBD 1, PSA 86.46, QED 0.46
Compound (SMILES): CCCN(CCC)c1c(F)c(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12
InChIKey: KIXFJYQVZDZLCL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]o-CRF binding to CHO cells expressing human CRF1 receptor
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 398.53, ALogP 4.55, HBA 6, HBD 0, PSA 49.56, QED 0.58
Compound (SMILES): CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: VOVIALXJUBGFJZ-KWVAZRHASA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 430.54, ALogP 2.72, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): COc1cccc2c(C[C@@H](C)NC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)c[nH]c12
InChIKey: GGFAWZQZGYUXOY-IERDGZPVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at Homo sapiens (human) beta2 adrenoreceptor
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 485.63, ALogP 4.29, HBA 6, HBD 4, PSA 103.45, QED 0.27
Compound (SMILES): CNc1nc(-c2cnn(Cc3ccccc3)c2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: OFZVELXCUDZJHE-BROWDQIMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 437.46, ALogP 0.39, HBA 11, HBD 4, PSA 143.37, QED 0.34
Compound (SMILES): Cc1ccc2c(-c3ccnc(Nc4ccc(C(F)(F)F)cc4)n3)cnn2n1
InChIKey: LOAIUSJMQXSEBK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 370.34, ALogP 4.26, HBA 6, HBD 1, PSA 68, QED 0.58
Compound (SMILES): Fc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc(Cl)c(C(F)(F)F)c3)n2)cc1
InChIKey: OFLZPIHQIBEOQU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki > 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 484.84, ALogP 6.41, HBA 6, HBD 1, PSA 68, QED 0.3
Compound (SMILES): COc1c(Cl)cc(N2CCN(CCCCc3c[nH]c4ccc(C(N)=O)cc34)CC2)cc1Cl
InChIKey: LIIZQDKCZCZHLB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 475.42, ALogP 4.73, HBA 4, HBD 2, PSA 74.59, QED 0.46
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2c[nH]c3ccc(C(N)=O)cc23)CC1
InChIKey: DCVFPUZNCLIHIT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 406.53, ALogP 3.42, HBA 4, HBD 2, PSA 74.59, QED 0.56
Compound (SMILES): COc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc(Cl)c(C(F)(F)F)c3)n2)cc1
InChIKey: WFOPNLUSQIIBIX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki > 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 496.88, ALogP 6.28, HBA 7, HBD 1, PSA 77.23, QED 0.31
Compound (SMILES): FC(F)(F)c1cc(Nc2nccc(-c3c(-c4ccc(Cl)cc4)nn4ncccc34)n2)ccc1Cl
InChIKey: YLIOQMZAOSFPMT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki > 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 501.3, ALogP 6.92, HBA 6, HBD 1, PSA 68, QED 0.29
Compound (SMILES): COC(=O)C(=O)CC(=O)c1cn(C)c2cc3c(cc12)OCO3
InChIKey: JVOFECZSVPXCPX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against HIV-1 integrase mediated strand transfer reaction
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 303.27, ALogP 1.22, HBA 7, HBD 0, PSA 83.83, QED 0.37
Compound (SMILES): CCn1cc(C(=O)CC(=O)C(=O)OC)c2ccccc21
InChIKey: CLULSGGUQBPYDX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against HIV-1 integrase mediated strand transfer reaction
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 273.29, ALogP 1.98, HBA 5, HBD 0, PSA 65.37, QED 0.36
Compound (SMILES): CC[C@H](C)[C@H](/N=C(\S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: IMTGUGLNCFNYNG-KWQFWETISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human Carbonic anhydrase II
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 345.45, ALogP 1.53, HBA 4, HBD 4, PSA 121.85, QED 0.35
Compound (SMILES): CC(C)C[C@H](/N=C(\S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: FCIOTDXBRZKMDG-NSHDSACASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human Carbonic anhydrase II
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 345.45, ALogP 1.53, HBA 4, HBD 4, PSA 121.85, QED 0.35
Compound (SMILES): Oc1cc(-c2ccco2)c2oc(-c3ccc(O)c(F)c3)nc2c1
InChIKey: ZXYPUZBZVXTGTD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 311.27, ALogP 4.31, HBA 5, HBD 2, PSA 79.63, QED 0.58
Compound (SMILES): CCn1cc(/C(O)=C/C(=O)C(=O)O)c2cc3c(cc21)OCO3
InChIKey: WUTFOUAIWUVBPF-WZUFQYTHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against HIV-1 integrase mediated strand transfer reaction
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 303.27, ALogP 1.94, HBA 6, HBD 2, PSA 97.99, QED 0.51
Compound (SMILES): COc1cc2onc(CCC3CCN(Cc4ccccc4)CC3)c2cc1C
InChIKey: BLQLGEMORAKDCK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 364.49, ALogP 4.99, HBA 4, HBD 0, PSA 38.5, QED 0.62
Compound (SMILES): COC(=O)C(=O)CC(=O)c1cc2ccccc2n1C
InChIKey: SYCHISINKXVHFO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against HIV-1 integrase mediated strand transfer reaction
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 259.26, ALogP 1.49, HBA 5, HBD 0, PSA 65.37, QED 0.36
Compound (SMILES): COC(=O)C(=O)CC(=O)c1cc2cc3c(cc2n1C)OCO3
InChIKey: PTGGRIAREFSCEG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against HIV-1 integrase mediated strand transfer reaction
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 303.27, ALogP 1.22, HBA 7, HBD 0, PSA 83.83, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)[C@H](Cc1c[nH]c2ccccc12)N[C@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)CC12
InChIKey: PJYUGMQDFKZFAB-NPGWBMRXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]-pCCK-8 binding to Cholecystokinin type B receptor of rat cerebral cortex homogenates
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.64, ALogP 4.4, HBA 5, HBD 2, PSA 94.74, QED 0.45
Compound (SMILES): Oc1ccc2c(-c3nc4cc(O)ccc4o3)cccc2c1
InChIKey: GLVGKXBQPYTMGJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 277.28, ALogP 4.06, HBA 4, HBD 2, PSA 66.49, QED 0.55
Compound (SMILES): Cc1cc(O)c2cccc(-c3nc4ccc(O)cc4o3)c2c1
InChIKey: JBIMYQPMDQEGTO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 291.31, ALogP 4.37, HBA 4, HBD 2, PSA 66.49, QED 0.55
Compound (SMILES): CCn1c(/C(O)=C/C(=O)C(=O)O)cc2cc3c(cc21)OCO3
InChIKey: WPTFVEJBHVXXBH-WDZFZDKYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against HIV-1 integrase mediated strand transfer reaction
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 303.27, ALogP 1.94, HBA 6, HBD 2, PSA 97.99, QED 0.51
Compound (SMILES): CN(C)Cc1ccccc1Oc1ccc(I)cc1CO
InChIKey: UMYMNRFUWNCPOG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity for dopamine transporter expressed in LCK PK1 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 383.23, ALogP 3.64, HBA 3, HBD 1, PSA 32.7, QED 0.8
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cn(Cc2ccccc2)c2ccccc12
InChIKey: ANSRLQBLINBKAG-YVLHZVERSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro concentration required to inhibit the HIV-1 integrase 3' strand transfer
Measurement: IC50 = 8280 nM (pChEMBL 5.079999923706055)
Descriptors: MW 321.33, ALogP 3.24, HBA 4, HBD 2, PSA 79.53, QED 0.43
Compound (SMILES): C[C@H]1C(=O)N(c2ccc(N(C)C)cc2)C(=O)N2CCC[C@@H](N[C@@H](Cc3c[nH]c4ccccc34)C(=O)OC(C)(C)C)C12
InChIKey: QDQIUSLGZRFQED-QBBLHPJYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]-pCCK-8 binding to Cholecystokinin type B receptor of rat cerebral cortex homogenates
Measurement: IC50 = 1265 nM (pChEMBL 5.900000095367432)
Descriptors: MW 559.71, ALogP 4.71, HBA 6, HBD 2, PSA 97.98, QED 0.41
Compound (SMILES): COc1cc2cc(C(=O)C3CC[N+](C)(Cc4ccccc4)CCC3O)sc2cc1OC
InChIKey: WCCVUCMETCYHRK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 440.59, ALogP 4.52, HBA 5, HBD 1, PSA 55.76, QED 0.45
Compound (SMILES): COc1cc2cc(C(=O)C3CC[N+](C)(Cc4ccccc4)CCC3OC)sc2cc1OC
InChIKey: RANOFWRVYDDHPM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 454.61, ALogP 5.17, HBA 5, HBD 0, PSA 44.76, QED 0.36
Compound (SMILES): CC1C(=O)N(c2ccc(N(C)C)cc2)C(=O)N2CCCC(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)OC(C)(C)C)C12
InChIKey: QDQIUSLGZRFQED-WKJLOHSYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]-pCCK-8 binding to Cholecystokinin type B receptor of rat cerebral cortex homogenates
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 559.71, ALogP 4.71, HBA 6, HBD 2, PSA 97.98, QED 0.41
Compound (SMILES): Oc1ccc2c(-c3ccc4c(Br)c(O)ccc4c3)noc2c1
InChIKey: WGDPWZLLOYPPLQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 356.18, ALogP 4.82, HBA 4, HBD 2, PSA 66.49, QED 0.51
Compound (SMILES): Oc1ccc2cc(-c3noc4ccc(O)cc34)ccc2c1
InChIKey: YYYAIZDBIRJKQS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 277.28, ALogP 4.06, HBA 4, HBD 2, PSA 66.49, QED 0.55
Compound (SMILES): Oc1ccc(-c2nc3cc(O)ccc3o2)c(O)c1
InChIKey: RGXSSCFRVTXICH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 243.22, ALogP 2.61, HBA 5, HBD 3, PSA 86.72, QED 0.61
Compound (SMILES): Oc1ccc2nc(-c3cccc4c(O)cccc34)oc2c1
InChIKey: JHOZVRGNIYFYHE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 277.28, ALogP 4.06, HBA 4, HBD 2, PSA 66.49, QED 0.55
Compound (SMILES): O=C(O)CN1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C1=O
InChIKey: DUWKOSCGSPLVIE-XHPANXIASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of rat brain membranes
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 666.74, ALogP 1.66, HBA 7, HBD 6, PSA 184.17, QED 0.16
Compound (SMILES): Cc1cc(O)ccc1-c1nc2cc(O)cc(Br)c2o1
InChIKey: FAKNYSRJFRSEFB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 320.14, ALogP 3.98, HBA 4, HBD 2, PSA 66.49, QED 0.71
Compound (SMILES): N#Cc1cc(O)cc2nc(-c3ccc(O)cc3)oc12
InChIKey: PCWJJXZGAQSUKE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19785
Assay: Inhibition of [3H]17-beta-estradiol binding to mouse ER alpha expressed in Escherichia coli
Measurement: IC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 252.23, ALogP 2.78, HBA 5, HBD 2, PSA 90.28, QED 0.69
Compound (SMILES): C=Cc1cc(O)cc2nc(-c3ccc(O)c(F)c3F)oc12
InChIKey: BRMVQUBTTGWVNX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 289.24, ALogP 3.83, HBA 4, HBD 2, PSA 66.49, QED 0.75
Compound (SMILES): N=C(N)NC(=N)Nc1cccc(Cl)c1Cl
InChIKey: VBICEVQOHHQRLY-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 mediated cell adhesion of human M21 cells to vitronectin
Measurement: IC50 = 87300 nM (pChEMBL 4.059999942779541)
Descriptors: MW 246.1, ALogP 1.82, HBA 2, HBD 5, PSA 97.78, QED 0.39
Compound (SMILES): N#Cc1ccc(N2CCN3CC2CCC3C(c2ccccc2)c2ccccc2)cc1
InChIKey: KFAMKAYPLHSCFI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]citalopram binding to serotonin transporter of rat cerebral cortex
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 393.53, ALogP 5.04, HBA 3, HBD 0, PSA 30.27, QED 0.62
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cc2ccccc2n1Cc1ccccc1
InChIKey: JWMOMKKBIXFXMQ-BOPFTXTBSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against HIV-1 integrase mediated strand transfer reaction
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 321.33, ALogP 3.24, HBA 4, HBD 2, PSA 79.53, QED 0.43
Compound (SMILES): C[C@@H]1C(=O)N(Cc2ccccc2)C(=O)N2CCC[C@@H](N[C@@H](Cc3c[nH]c4ccccc34)C(=O)OC(C)(C)C)C12
InChIKey: IWKSSCWPMMVFBG-LKNQHSCTSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]-pCCK-8 binding to Cholecystokinin type B receptor of rat cerebral cortex homogenates
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.67, ALogP 4.64, HBA 5, HBD 2, PSA 94.74, QED 0.43
Compound (SMILES): CN(CC1CC1)C1CCc2ccc(O)cc2C1(C)C
InChIKey: SCBGTEQITGVAEG-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]C1-DPDPE binding to human delta opioid receptor expressed in CHO cells
Measurement: Ki = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 259.39, ALogP 3.33, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): COc1cc2c(cc1OC)SC(C(=O)CCc1cc[n+](CC3CCC3)cc1)C2
InChIKey: XHRVEAIUOVPSMY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 398.55, ALogP 4.01, HBA 4, HBD 0, PSA 39.41, QED 0.63
Compound (SMILES): CCOCC[n+]1ccc(CCC(=O)C2Cc3cc(OC)c(OC)cc3S2)cc1
InChIKey: VWDPERVYBORHQM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 402.54, ALogP 3.25, HBA 5, HBD 0, PSA 48.64, QED 0.45
Compound (SMILES): [Br-].[Br-].c1cc(-c2ccc(C[n+]3ccc(N4CCCCC4)cc3)cc2)ccc1C[n+]1ccc(N2CCCCC2)cc1
InChIKey: COPHMLPTMRNPRB-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 504.72, ALogP 6.01, HBA 2, HBD 0, PSA 14.24, QED 0.29
Compound (SMILES): COc1cc2c(cc1OC)SC(C(=O)CCc1cc[n+](Cc3ccsc3)cc1)C2
InChIKey: VSTZXOFXIHXLHI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 426.58, ALogP 4.32, HBA 5, HBD 0, PSA 39.41, QED 0.5
Compound (SMILES): COc1cc2c(cc1OC)SC(C(=O)CCc1cc[n+](Cc3ccccc3)cc1)C2
InChIKey: UBOLSYAFJBJJBX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 420.55, ALogP 4.26, HBA 4, HBD 0, PSA 39.41, QED 0.51
Compound (SMILES): CC1(C)c2cc(O)ccc2CCC1NC/C=C/c1ccccc1
InChIKey: NZABAQRVWLTDQC-RMKNXTFCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]C1-DPDPE binding to human delta opioid receptor expressed in CHO cells
Measurement: Ki = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 307.44, ALogP 4.29, HBA 2, HBD 2, PSA 32.26, QED 0.88
Compound (SMILES): Oc1ccc(-c2nc3cc(O)c(Cl)cc3o2)cc1
InChIKey: FXPRHFKNZLXHRN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 261.66, ALogP 3.56, HBA 4, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): C=CCc1cc(O)cc2nc(-c3ccc(O)c(F)c3)oc12
InChIKey: QLPFLKGQSIEHAE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 285.27, ALogP 3.77, HBA 4, HBD 2, PSA 66.49, QED 0.72
Compound (SMILES): C=CCc1cc(O)cc2nc(-c3ccc(O)cc3F)oc12
InChIKey: RFGHIDZADADSIN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 285.27, ALogP 3.77, HBA 4, HBD 2, PSA 66.49, QED 0.72
Compound (SMILES): Oc1ccc2c(-c3nc4ccc(O)cc4o3)cccc2c1
InChIKey: ZRGCERZQAHMXNC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 277.28, ALogP 4.06, HBA 4, HBD 2, PSA 66.49, QED 0.55
Compound (SMILES): COc1cc(O)cc2nc(-c3ccc(O)cc3)oc12
InChIKey: RJJQKEPGOIGNSZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 2557 nM (pChEMBL 5.590000152587891)
Descriptors: MW 257.25, ALogP 2.91, HBA 5, HBD 2, PSA 75.72, QED 0.74
Compound (SMILES): Oc1ccc(-c2nc3cc(O)cc(/C=C\Br)c3o2)cc1
InChIKey: LYKOIOVFPHLPCR-WAYWQWQTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 4652 nM (pChEMBL 5.329999923706055)
Descriptors: MW 332.15, ALogP 4.27, HBA 4, HBD 2, PSA 66.49, QED 0.74
Compound (SMILES): COc1ccc(CNC2CCC(C(c3ccccc3)c3ccccc3)NC2)cc1
InChIKey: QQDCYZLBFDMFCC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]citalopram binding to serotonin transporter of rat cerebral cortex
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 386.54, ALogP 4.74, HBA 3, HBD 2, PSA 33.29, QED 0.62
Compound (SMILES): C=Cc1cc(O)cc2nc(-c3c(F)cc(O)cc3F)oc12
InChIKey: QQYOOMZAIWLSOT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 289.24, ALogP 3.83, HBA 4, HBD 2, PSA 66.49, QED 0.75
Compound (SMILES): Oc1ccc2nc(-c3ccc(O)c(F)c3)oc2c1
InChIKey: LMARQOUQPBAFEB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 8430 nM (pChEMBL 5.070000171661377)
Descriptors: MW 245.21, ALogP 3.05, HBA 4, HBD 2, PSA 66.49, QED 0.69
Compound (SMILES): Oc1ccc2nc(-c3ccc(O)c(Cl)c3)oc2c1
InChIKey: YWMCWMCSJCYHBX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 261.66, ALogP 3.56, HBA 4, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): CC1(C)c2cc(O)ccc2CCC1N(CC1CC1)CC1CC1
InChIKey: IXNMCLDWMKGBKR-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]C1-DPDPE binding to human delta opioid receptor expressed in CHO cells
Measurement: Ki = 5770 nM (pChEMBL 5.239999771118164)
Descriptors: MW 299.46, ALogP 4.11, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): [Br-].[Br-].c1cc(C[n+]2ccc(N3CCCC3)cc2)cc(-c2cccc(C[n+]3ccc(N4CCCC4)cc3)c2)c1
InChIKey: AVSVIYAWNUUMNJ-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 476.67, ALogP 5.23, HBA 2, HBD 0, PSA 14.24, QED 0.34
Compound (SMILES): CN(c1ccc(Cl)cc1)c1cc[n+](Cc2ccc(-c3ccc(C[n+]4ccc(N(C)c5ccc(Cl)cc5)cc4)cc3)cc2)cc1.[Br-].[Br-]
InChIKey: UVOOLTPAVWGJPY-UHFFFAOYSA-L
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 617.62, ALogP 8.87, HBA 2, HBD 0, PSA 14.24, QED 0.15
Compound (SMILES): COc1cc2c(cc1OC)SC(C(=O)CC1C=CC[N+](C)(Cc3ccccc3)CC1)C2
InChIKey: XXUAMLUZORJNNC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 438.61, ALogP 4.9, HBA 4, HBD 0, PSA 35.53, QED 0.45
Compound (SMILES): COc1cc2c(cc1OC)SC(CC1CC[N+](C)(Cc3ccccc3)CC1)C2
InChIKey: RXBFBRNOBCGKHG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 398.59, ALogP 5.17, HBA 3, HBD 0, PSA 18.46, QED 0.63
Compound (SMILES): O=C(CCc1cc[n+](Cc2ccccc2)cc1)c1ccc2c(c1)OCO2
InChIKey: CGPFCMGYTPXYSJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 346.41, ALogP 3.57, HBA 3, HBD 0, PSA 39.41, QED 0.51
Compound (SMILES): CN(C/C=C/c1ccccc1)C1CCc2ccc(O)cc2C1(C)C
InChIKey: AHIRZFCBGSMDPL-JXMROGBWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]C1-DPDPE binding to human delta opioid receptor expressed in CHO cells
Measurement: Ki = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 321.46, ALogP 4.63, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): C[C@H]1C(=O)N(Cc2ccccc2)C(=O)N2CCC[C@@H](N[C@@H](Cc3c[nH]c4ccccc34)C(=O)OC3C4CC5CC(C4)CC3C5)C12
InChIKey: DTGJHQGHJDTHDH-BDZYEGAZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]-pCCK-8 binding to Cholecystokinin type B receptor of rat cerebral cortex homogenates
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 608.78, ALogP 5.67, HBA 5, HBD 2, PSA 94.74, QED 0.32
Compound (SMILES): Oc1ccc(-c2nc3cc(O)cc(/C=C\Br)c3o2)c(F)c1
InChIKey: XOEIPMPQNNQRFN-ARJAWSKDSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 350.14, ALogP 4.41, HBA 4, HBD 2, PSA 66.49, QED 0.72
Compound (SMILES): CN(Cc1ccc(F)cc1)C1CCC(C(c2ccccc2)c2ccccc2)N(C)C1
InChIKey: LYUZMHHNZPYBFH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]citalopram binding to serotonin transporter of rat cerebral cortex
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 402.56, ALogP 5.55, HBA 2, HBD 0, PSA 6.48, QED 0.53
Compound (SMILES): CS(=O)(=O)Oc1cccc2c(CCNC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)c[nH]c12
InChIKey: TVOPQHIKUYPQLB-FQEVSTJZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding inhibition constant was determined by inhibition of [125I]-iodocyanopindolol binding to Beta-1 adrenergic receptor
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 535.67, ALogP 3.23, HBA 8, HBD 4, PSA 137.59, QED 0.17
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N2CCC[C@H]2C(=O)O)cc1
InChIKey: VHZVQRFYYPOCQY-JTQLQIEISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human Carbonic anhydrase II
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 329.4, ALogP 0.58, HBA 4, HBD 3, PSA 112.73, QED 0.7
Compound (SMILES): CN(C)C1CCc2ccc(O)cc2C1(C)C
InChIKey: ADDSXGPNDGSYDB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]C1-DPDPE binding to human delta opioid receptor expressed in CHO cells
Measurement: Ki = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 219.33, ALogP 2.55, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): CCOC(=O)c1cc(O)cc2nc(-c3ccc(O)cc3)oc12
InChIKey: UEWDFYUQUGCZHV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 7827 nM (pChEMBL 5.110000133514404)
Descriptors: MW 299.28, ALogP 3.08, HBA 6, HBD 2, PSA 92.79, QED 0.72
Compound (SMILES): NC(=O)c1cc(O)cc2nc(-c3ccc(O)cc3)oc12
InChIKey: IEVRVWMQNQJHHK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 9620 nM (pChEMBL 5.019999980926514)
Descriptors: MW 270.24, ALogP 2, HBA 5, HBD 3, PSA 109.58, QED 0.66
Compound (SMILES): Oc1ccc(-c2nc3cc(O)cc(-c4nccs4)c3o2)cc1
InChIKey: OXLPXIPFCLXQSY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 310.33, ALogP 4.03, HBA 6, HBD 2, PSA 79.38, QED 0.58
Compound (SMILES): Oc1ccc(N2CCN3CC2CCC3C(c2ccccc2)c2ccccc2)cc1
InChIKey: IBXZWXRNPDSFTR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]citalopram binding to serotonin transporter of rat cerebral cortex
Measurement: IC50 = 8320 nM (pChEMBL 5.079999923706055)
Descriptors: MW 384.52, ALogP 4.88, HBA 3, HBD 1, PSA 26.71, QED 0.69
Compound (SMILES): COc1ccc2[nH]cc(C3=CCN(Cc4ccccc4)CC3)c2c1
InChIKey: ALXBTSBMBMBYHQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human D2S receptor expressed in CHOK1 cell membranes measured after 120 mins
Measurement: Ki = 62.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 318.42, ALogP 4.47, HBA 2, HBD 1, PSA 28.26, QED 0.77
Compound (SMILES): c1ccc(C(c2ccccc2)C2CCC3CN2CCN3c2cccc3ccccc23)cc1
InChIKey: QVYKCXRORLVKGF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]citalopram binding to serotonin transporter of rat cerebral cortex
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 418.58, ALogP 6.32, HBA 2, HBD 0, PSA 6.48, QED 0.38
Compound (SMILES): COC(=O)C(=O)CC(=O)c1cc2cc3c(cc2n1Cc1ccccc1)OCO3
InChIKey: WHLAGEUKIWEEAQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against HIV-1 integrase mediated 3' processing reaction
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 379.37, ALogP 2.73, HBA 7, HBD 0, PSA 83.83, QED 0.28
Compound (SMILES): O=S(=O)(Nc1ccc(CN2CCN3CC2CCC3C(c2ccccc2)c2ccccc2)cc1)c1ccc(Cl)cc1
InChIKey: WHYITYNLKZMDPS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]citalopram binding to serotonin transporter of rat cerebral cortex
Measurement: IC50 = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 572.17, ALogP 6.62, HBA 4, HBD 1, PSA 52.65, QED 0.26
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccccc2O)cc1
InChIKey: LBLDWCORBVGHIL-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of recombinant human 17beta-HSD2 expressed in HEK293 cells using estradiol as substrate after 10 mins in presence of radiolabeled tracer substrate by scintillation counting method
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 305.4, ALogP 3.49, HBA 3, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): NC(=O)C[C@H](/N=C(\S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: ODCTUBPUHXFKPX-QMMMGPOBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human Carbonic anhydrase II
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 346.39, ALogP -0.64, HBA 5, HBD 5, PSA 164.94, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N/[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1
InChIKey: FAWIRURPNSYVCD-INIZCTEOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human Carbonic anhydrase II
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 418.5, ALogP 2.21, HBA 4, HBD 5, PSA 137.64, QED 0.24
Compound (SMILES): CN(C)c1ccc(N2C(=O)CC3[C@@H](N[C@@H](Cc4c[nH]c5ccccc45)C(=O)OC(C)(C)C)CCCN3C2=O)cc1
InChIKey: YNZDGOSUPLZXLU-TXIPYEPDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]-pCCK-8 binding to Cholecystokinin type B receptor of rat cerebral cortex homogenates
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 545.68, ALogP 4.47, HBA 6, HBD 2, PSA 97.98, QED 0.43
Compound (SMILES): Oc1ccc(-c2nc3cc(O)cc(CBr)c3o2)cc1
InChIKey: WJDVYSMBHZOMAS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 2975 nM (pChEMBL 5.53000020980835)
Descriptors: MW 320.14, ALogP 3.8, HBA 4, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): Oc1ccc(-c2nc3cc(O)cc(C4CCCC4)c3o2)cc1
InChIKey: YJKSCPIMITUICH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 295.34, ALogP 4.56, HBA 4, HBD 2, PSA 66.49, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)NCCCN2CCN(c3ccccc3OC)CC2)cc1
InChIKey: FJGYVPIKFQWJJI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at 5-HT1A receptor (unknown origin)
Measurement: Ki = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 419.55, ALogP 2.19, HBA 6, HBD 1, PSA 71.11, QED 0.63
Compound (SMILES): NC(=O)CC[C@H](/N=C(\S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: MAGNCYWPLVQZAF-VIFPVBQESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human Carbonic anhydrase II
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 360.42, ALogP -0.25, HBA 5, HBD 5, PSA 164.94, QED 0.26
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: AOVFOMQIRNOPOR-LVHVEONVSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of (Thr,Nle)-CCK-9 -induced inositol phosphate production in COS-7 cells expressing human CCK2 receptor
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1299.48
Compound (SMILES): O=C(O)CN1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C1=O
InChIKey: DUWKOSCGSPLVIE-XFBWMNOSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of rat brain membranes
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 666.74, ALogP 1.66, HBA 7, HBD 6, PSA 184.17, QED 0.16
Compound (SMILES): O=C(O)CN1N[C@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C1=O
InChIKey: DUWKOSCGSPLVIE-ITGKQZKFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of rat brain membranes
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 666.74, ALogP 1.66, HBA 7, HBD 6, PSA 184.17, QED 0.16
Compound (SMILES): O=C(O)CN1N[C@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C1=O
InChIKey: DUWKOSCGSPLVIE-YXOGWZJSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of rat brain membranes
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 666.74, ALogP 1.66, HBA 7, HBD 6, PSA 184.17, QED 0.16
Compound (SMILES): O=C(O)CN1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C1=O
InChIKey: DUWKOSCGSPLVIE-JVVMDBNWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of rat brain membranes
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 666.74, ALogP 1.66, HBA 7, HBD 6, PSA 184.17, QED 0.16
Compound (SMILES): O=C(O)CN1N[C@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C1=O
InChIKey: DUWKOSCGSPLVIE-UJOGNLFBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of rat brain membranes
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 666.74, ALogP 1.66, HBA 7, HBD 6, PSA 184.17, QED 0.16
Compound (SMILES): O=C(O)CN1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C1=O
InChIKey: DUWKOSCGSPLVIE-BHSUFKTOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of rat brain membranes
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 666.74, ALogP 1.66, HBA 7, HBD 6, PSA 184.17, QED 0.16
Compound (SMILES): N#CCc1cc(O)cc2nc(-c3ccc(O)cc3)oc12
InChIKey: UQTADWXTZWUMPJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 266.26, ALogP 2.97, HBA 5, HBD 2, PSA 90.28, QED 0.74
Compound (SMILES): C=Cc1cc(O)cc2nc(-c3ccc(O)cc3C)oc12
InChIKey: OWLMPGOHPHWCKQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 1116 nM (pChEMBL 5.949999809265137)
Descriptors: MW 267.28, ALogP 3.86, HBA 4, HBD 2, PSA 66.49, QED 0.74
Compound (SMILES): Oc1ccc(-c2nc3cc(O)cc(-c4ccccc4)c3o2)cc1
InChIKey: OMOPCSHWHZVQPY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 303.32, ALogP 4.57, HBA 4, HBD 2, PSA 66.49, QED 0.57
Compound (SMILES): Cn1cc(/C(O)=C/C(=O)C(=O)O)c2cc3c(cc21)OCO3
InChIKey: UHELFPRDOGQVFU-WMZJFQQLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against HIV-1 integrase mediated strand transfer reaction
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 289.24, ALogP 1.46, HBA 6, HBD 2, PSA 97.99, QED 0.5
Compound (SMILES): CCn1cc(/C(O)=C/C(=O)C(=O)O)c2ccccc21
InChIKey: JDWQCRDGBHRWNI-GHXNOFRVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against HIV-1 integrase mediated strand transfer reaction
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 259.26, ALogP 2.21, HBA 4, HBD 2, PSA 79.53, QED 0.5
Compound (SMILES): CN(C)Cc1ccccc1Cc1ccc(I)cc1N
InChIKey: BRZFVBLWHJLYPD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity for dopamine transporter expressed in LCK PK1 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 366.25, ALogP 3.53, HBA 2, HBD 1, PSA 29.26, QED 0.66
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(C1CC[N+](C)(Cc3ccccc3)CC1)=C2
InChIKey: PNVKWWHBNADAIC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 378.49, ALogP 4.34, HBA 3, HBD 0, PSA 35.53, QED 0.73
Compound (SMILES): COc1cc2cc(C(=O)C3CCC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC
InChIKey: MLMBMROIKCDDBW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 424.59, ALogP 5.55, HBA 4, HBD 0, PSA 35.53, QED 0.38
Compound (SMILES): COc1cc2cc(C(=O)CC3CCCC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC
InChIKey: MKTGQOMRSQXJEL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 452.64, ALogP 6.33, HBA 4, HBD 0, PSA 35.53, QED 0.31
Compound (SMILES): [Br-].[Br-].c1cc(C[n+]2ccc(N3CCCC3)cc2)cc(C[n+]2ccc(N3CCCC3)cc2)c1
InChIKey: MOFCJJGAFFAETJ-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 400.57, ALogP 3.56, HBA 2, HBD 0, PSA 14.24, QED 0.59
Compound (SMILES): CO[C@H]1Cc2ccc(O)cc2C(C)(C)[C@@H]1NC/C=C/c1ccccc1
InChIKey: OHNURQITZQKALN-KXDZFCSZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]C1-DPDPE binding to human delta opioid receptor expressed in CHO cells
Measurement: Ki = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 337.46, ALogP 3.91, HBA 3, HBD 2, PSA 41.49, QED 0.87
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc([N+](=O)[O-])o1
InChIKey: URUONALALDHCBG-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. PAX8: PAX8-dependent cytotoxicity Measured in Cell-Based System Using Plate Reader - 7054-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 290.32, ALogP 2.89, HBA 4, HBD 1, PSA 85.38, QED 0.68
Compound (SMILES): Oc1ccc2c(-c3cccc4ccc(O)cc34)noc2c1
InChIKey: UNFXWFVOAYBQPC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 1727 nM (pChEMBL 5.760000228881836)
Descriptors: MW 277.28, ALogP 4.06, HBA 4, HBD 2, PSA 66.49, QED 0.55
Compound (SMILES): Oc1ccc2nc(-c3cccc4c(Br)c(O)ccc34)oc2c1
InChIKey: NPHLLDMZCRPOSY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 356.18, ALogP 4.82, HBA 4, HBD 2, PSA 66.49, QED 0.51
Compound (SMILES): Oc1ccc2c(-c3nc4cc(F)c(O)cc4o3)cccc2c1
InChIKey: RUDNLZLPBZHTLX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 295.27, ALogP 4.2, HBA 4, HBD 2, PSA 66.49, QED 0.55
Compound (SMILES): Oc1cc(Br)c2oc(-c3ccc(O)c(C(F)(F)F)c3)nc2c1
InChIKey: YLDACOWFAJBPMW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 374.11, ALogP 4.69, HBA 4, HBD 2, PSA 66.49, QED 0.65
Compound (SMILES): CN1CCN2CC1CCC2C(c1ccccc1)c1ccccc1
InChIKey: HTKSURFDHVRPON-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to norepinephrine transporter of rat cerebral cortex
Measurement: IC50 = 60100 nM (pChEMBL 4.21999979019165)
Descriptors: MW 306.45, ALogP 3.6, HBA 2, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): C[C@H]1C(=O)N(Cc2ccccc2)C(=O)N2CCC[C@H](N[C@H](Cc3c[nH]c4ccccc34)C(=O)OC(C)(C)C)C12
InChIKey: IWKSSCWPMMVFBG-OBQYRLFRSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]-pCCK-8 binding to Cholecystokinin type B receptor of rat cerebral cortex homogenates
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.67, ALogP 4.64, HBA 5, HBD 2, PSA 94.74, QED 0.43
Compound (SMILES): COC(=O)c1ccc(C[n+]2ccc(CCC(=O)C3Cc4cc(OC)c(OC)cc4S3)cc2)cc1
InChIKey: ICEVKTXKGNOLEX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 478.59, ALogP 4.04, HBA 6, HBD 0, PSA 65.71, QED 0.34
Compound (SMILES): CCC[n+]1ccc(CCC(=O)C2Cc3cc(OC)c(OC)cc3S2)cc1
InChIKey: CRMOWQKTQGSOFA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 372.51, ALogP 3.62, HBA 4, HBD 0, PSA 39.41, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)c2ccc([N+](=O)[O-])o2)cc1
InChIKey: GMDLNQKNDFFWBU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 262.22, ALogP 2.45, HBA 5, HBD 1, PSA 94.61, QED 0.67