lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1cc2c(cc1O)CN(CCC(Oc1ccccc1C(F)(F)F)c1ccccc1)CC2
InChIKey: KCMGKHORSUDFCC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 443.47, ALogP 5.69, HBA 4, HBD 2, PSA 52.93, QED 0.48
Compound (SMILES): Oc1cc2c(cc1O)CN(CCC(Oc1ccccc1F)c1ccccc1)CC2
InChIKey: JOXXZDLFMIOENC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 393.46, ALogP 4.81, HBA 4, HBD 2, PSA 52.93, QED 0.59
Compound (SMILES): CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCN(CC(=O)C(C)(C)C)CC2)n1
InChIKey: XTCVGLXFDJQFHX-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro binding affinity towards human Estrogen receptor 2 using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 580.18, ALogP 4.69, HBA 9, HBD 2, PSA 97.72, QED 0.32
Compound (SMILES): CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCN(CC(=O)c3ccccc3)CC2)n1
InChIKey: WHBXFIZUXGGOSG-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro binding affinity towards human Estrogen receptor 2 using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 600.17, ALogP 4.96, HBA 9, HBD 2, PSA 97.72, QED 0.21
Compound (SMILES): COc1ccc(OC(CCN2CCN(c3noc4ccccc34)CC2)c2ccccc2)cc1
InChIKey: ORVYTAZBAFYYLI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: Ki = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 443.55, ALogP 5.17, HBA 6, HBD 0, PSA 50.97, QED 0.37
Compound (SMILES): COc1cc2c(cc1OC)CN(CCC(Oc1ccc(C)cc1)c1ccccc1)CC2
InChIKey: DHPPYIZBMXGBPH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 417.55, ALogP 5.58, HBA 4, HBD 0, PSA 30.93, QED 0.48
Compound (SMILES): CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)n1
InChIKey: JKIQCSFZBAXVLB-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro binding affinity towards human Estrogen receptor 2 using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 635.6, ALogP 5.96, HBA 8, HBD 3, PSA 109.75, QED 0.19
Compound (SMILES): N=C(NCc1ccccc1)Nc1nc(-c2cc3ccccc3[nH]2)cs1
InChIKey: ZPFDTTGBHZESRW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 347.45, ALogP 4.43, HBA 3, HBD 4, PSA 76.59, QED 0.33
Compound (SMILES): CN1CCN(c2nc(NCCCc3ccccc3)nc(NCCc3cccc(O)c3)n2)CC1
InChIKey: RMGNQWLXBVDWTQ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro binding affinity towards human Estrogen receptor 2 using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 4245 nM (pChEMBL 5.369999885559082)
Descriptors: MW 447.59, ALogP 3.03, HBA 8, HBD 3, PSA 89.44, QED 0.41
Compound (SMILES): COc1cc2c(cc1OC)CN(CCC(Oc1ccc(Cl)cc1)c1ccccc1)CC2
InChIKey: MKSJGKFVKSOTMY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 437.97, ALogP 5.93, HBA 4, HBD 0, PSA 30.93, QED 0.44
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc3c(cc2C=C2CCCCCC2)OCO3)cc1
InChIKey: WQJQLCMNMWEEIH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was tested for the inhibition of recombinant human Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 384.5, ALogP 5.22, HBA 4, HBD 0, PSA 52.6, QED 0.68
Compound (SMILES): COc1cc2c(cc1OC)CN(CCC(Oc1ccccc1C(F)(F)F)c1ccccc1)CC2
InChIKey: PHROZENPFSAKEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 471.52, ALogP 6.29, HBA 4, HBD 0, PSA 30.93, QED 0.39
Compound (SMILES): O=C(CCC(Oc1ccccc1F)c1ccccc1)C1CCN(c2ccc(F)cc2)CC1
InChIKey: PIUANXMLIAHKBU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 435.51, ALogP 6.35, HBA 3, HBD 0, PSA 29.54, QED 0.41
Compound (SMILES): CN1CCN(c2nc(NCCCc3ccccc3)nc(N3CCCC(c4ccc(O)cc4)C3)n2)CC1
InChIKey: XKZNVWMSNXGIAF-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro binding affinity towards human Estrogen receptor 2 using [3H]17-beta-estradiol as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 487.65, ALogP 3.76, HBA 8, HBD 2, PSA 80.65, QED 0.47
Compound (SMILES): Clc1ccc(OC(CCN2CCc3ccccc3C2)c2ccccc2)cc1
InChIKey: LSWZNNNXBRUDRM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 377.92, ALogP 5.91, HBA 2, HBD 0, PSA 12.47, QED 0.53
Compound (SMILES): Oc1ccc(CCNc2nc(SCCCc3ccc(Cl)cc3)nc(N3CCNCC3)n2)cc1
InChIKey: AIBKIFHSQQYXLG-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro binding affinity towards human Estrogen receptor 2 using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 485.06, ALogP 4.02, HBA 8, HBD 3, PSA 86.2, QED 0.29
Compound (SMILES): COc1cc2c(cc1OC)CN(CCC(Oc1ccccc1F)c1ccccc1)CC2
InChIKey: RZTIEZPCWCTIEF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 421.51, ALogP 5.41, HBA 4, HBD 0, PSA 30.93, QED 0.49
Compound (SMILES): CCN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCNCC2)n1
InChIKey: NVSHNHYCIUAVSA-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro binding affinity towards human Estrogen receptor 2 using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 496.06, ALogP 3.75, HBA 8, HBD 3, PSA 89.44, QED 0.37
Compound (SMILES): Fc1ccc(C(Oc2ccc(C(F)(F)F)cc2)C2CCCNC2)cc1
InChIKey: GGOSQACPTXPREV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 353.36, ALogP 4.96, HBA 2, HBD 1, PSA 21.26, QED 0.78
Compound (SMILES): Fc1ccc(C(Oc2ccc(Cl)cc2)C2CCCNC2)cc1
InChIKey: AUZWJAMWJZUPHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 319.81, ALogP 4.6, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc3c(cc2C=C2CCCCC2)OCO3)cc1
InChIKey: LACBINJSDGZDKB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was tested for the inhibition of recombinant human Prostaglandin G/H synthase 2 (COX-2) by enzyme Assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 370.47, ALogP 4.83, HBA 4, HBD 0, PSA 52.6, QED 0.78
Compound (SMILES): CN1CCN(c2nc(NCCc3ccc(O)cc3)nc(OCCCc3ccccc3)n2)CC1
InChIKey: BJSIBLAVYSQLDC-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro binding affinity towards human Estrogen receptor 2 using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 448.57, ALogP 3, HBA 8, HBD 2, PSA 86.64, QED 0.46
Compound (SMILES): CCCCCOS(N)(=O)=O
InChIKey: VAINZAIPFWMLRD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II.
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 167.23, ALogP 0.4, HBA 3, HBD 1, PSA 69.39, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc3c(cc2C(=O)c2cccc(F)c2)OCO3)cc1
InChIKey: JINPXZJMGFJFDX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was tested for the inhibition of human Prostaglandin G/H synthase 2 (COX-2) in human whole blood
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 398.41, ALogP 3.86, HBA 5, HBD 0, PSA 69.67, QED 0.62
Compound (SMILES): Brc1cccc(OC(c2ccccc2)C2CCNCC2)c1
InChIKey: KUIOPSYWAFBHNQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 346.27, ALogP 4.57, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Ic1cccc(OC(c2ccccc2)C2CCNCC2)c1
InChIKey: PKHVXHWHEHXEQU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 393.27, ALogP 4.41, HBA 2, HBD 1, PSA 21.26, QED 0.78
Compound (SMILES): C[C@@H]1CN(c2nc(NCCc3ccc(O)cc3)nc(N(C)CCCc3ccc(Cl)cc3)n2)C[C@H](C)N1
InChIKey: CKXPOIJBYUMJIU-BGYRXZFFSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro binding affinity towards human Estrogen receptor 2 using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 510.09, ALogP 4.14, HBA 8, HBD 3, PSA 89.44, QED 0.38
Compound (SMILES): COc1cc(F)cc(OC(c2ccccc2)C2CCNCC2)c1
InChIKey: NIEQCNAMYSYZMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 315.39, ALogP 3.95, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): CN(C[C@@H]1C[C@@H]1c1ccccc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCNCC2)n1
InChIKey: SNKMXSCMYMYPLC-JTHBVZDNSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro binding affinity towards human Estrogen receptor 2 using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 459.6, ALogP 2.88, HBA 8, HBD 3, PSA 89.44, QED 0.45
Compound (SMILES): Fc1ccccc1OC(c1ccccc1)C1CCNCC1
InChIKey: IRVFAMCTNGNNCP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 285.36, ALogP 3.95, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CN(CCCc1ccc2c(c1)OCO2)c1nc(NCCc2ccc(O)cc2)nc(N2CCNCC2)n1
InChIKey: WVFVUQBIUYCCIB-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro binding affinity towards human Estrogen receptor 2 using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 491.6, ALogP 2.44, HBA 10, HBD 3, PSA 107.9, QED 0.39
Compound (SMILES): CN(CCCc1ccc(C(F)(F)F)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCNCC2)n1
InChIKey: FFBYCHATVNLHSI-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro binding affinity towards human Estrogen receptor 2 using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 515.58, ALogP 3.73, HBA 8, HBD 3, PSA 89.44, QED 0.38
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4cccc(-c5ccccc5)c4)CC3)ccc2s1
InChIKey: SZRMSHBRXJWBFG-RUZDIDTESA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of cytochrome P450 1A2 of isolated guinea pig heart
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 516.67, ALogP 4.27, HBA 7, HBD 2, PSA 77.93, QED 0.35
Compound (SMILES): CN(C[C@@H]1C[C@H]1c1ccccc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCNCC2)n1
InChIKey: SNKMXSCMYMYPLC-GMAHTHKFSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro binding affinity towards human Estrogen receptor 2 using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 459.6, ALogP 2.88, HBA 8, HBD 3, PSA 89.44, QED 0.45
Compound (SMILES): CN(CCCC1CCCCC1)c1nc(NCCc2ccc(O)cc2)nc(N2CCNCC2)n1
InChIKey: URRKNBPVOBWAAC-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro binding affinity towards human Estrogen receptor 2 using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 453.64, ALogP 3.44, HBA 8, HBD 3, PSA 89.44, QED 0.5
Compound (SMILES): N#Cc1ccc(OC(c2ccccc2)C2CCNCC2)cc1Cl
InChIKey: JSIYCDBIJAEPRS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 326.83, ALogP 4.33, HBA 3, HBD 1, PSA 45.05, QED 0.91
Compound (SMILES): c1ccc(C(Oc2cccc3ccccc23)C2CCNCC2)cc1
InChIKey: KPDJDJHGSVDTMY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 317.43, ALogP 4.96, HBA 2, HBD 1, PSA 21.26, QED 0.73
Compound (SMILES): CN(CCCc1ccc(F)c(F)c1)c1nc(NCCc2ccc(O)cc2)nc(N2CCNCC2)n1
InChIKey: PJISFGNCDJBJKC-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro binding affinity towards human Estrogen receptor 2 using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 483.57, ALogP 2.99, HBA 8, HBD 3, PSA 89.44, QED 0.41
Compound (SMILES): OCc1c[nH]c2ccccc12
InChIKey: IVYPNXXAYMYVSP-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 147.18, ALogP 1.66, HBA 1, HBD 2, PSA 36.02, QED 0.63
Compound (SMILES): CN(CCCc1ccc(C#N)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCNCC2)n1
InChIKey: CXAWVEXUZCTTKM-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro binding affinity towards human Estrogen receptor 2 using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 472.6, ALogP 2.58, HBA 9, HBD 3, PSA 113.23, QED 0.41
Compound (SMILES): CN(CCCc1ccc(Cl)cc1Cl)c1nc(NCCc2ccc(O)cc2)nc(N2CCNCC2)n1
InChIKey: ZDPFRXYHHTUZDV-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro binding affinity towards human Estrogen receptor 2 using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 516.48, ALogP 4.02, HBA 8, HBD 3, PSA 89.44, QED 0.37
Compound (SMILES): Cc1ccc(Cl)cc1OC(c1ccccc1)C1CCNCC1
InChIKey: DHIPDLAIUJTKTC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 315.84, ALogP 4.77, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Cc1c(Cl)cccc1OC(c1ccccc1)C1CCNCC1
InChIKey: ZBGZSYCCKZNBEE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 315.84, ALogP 4.77, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Oc1cc(F)cc(OC(c2ccccc2)C2CCNCC2)c1
InChIKey: XIXKAFCKTSVVDJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 301.36, ALogP 3.65, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): Oc1ccc(OC(c2ccccc2)C2CCNCC2)cc1F
InChIKey: FISSKBXMXIRWRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 301.36, ALogP 3.65, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): Fc1cccc(OC(c2ccccc2)C2CCOCC2)c1
InChIKey: NWYNYCVQSOJKSC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 286.35, ALogP 4.37, HBA 2, HBD 0, PSA 18.46, QED 0.83
Compound (SMILES): Fc1cccc(OC(c2ccccc2)C2CCCC2)c1
InChIKey: OZZAAIZMMJPJOM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 270.35, ALogP 5.14, HBA 1, HBD 0, PSA 9.23, QED 0.75
Compound (SMILES): Cc1ccc(CCCN(C)c2nc(NCCc3ccc(O)cc3)nc(N3CCNCC3)n2)cc1
InChIKey: IZWUROUYRITPQX-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro binding affinity towards human Estrogen receptor 2 using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 461.61, ALogP 3.02, HBA 8, HBD 3, PSA 89.44, QED 0.42
Compound (SMILES): Clc1ccc(OC(c2ccccc2)C2CCNCC2)cc1Cl
InChIKey: VWLINDDJWYYHPU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 336.26, ALogP 5.11, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): Oc1c(F)cccc1OC(c1ccccc1)C1CCNCC1
InChIKey: IHEQKHFIMIWPDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 301.36, ALogP 3.65, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): Cc1c(F)cccc1OC(c1ccccc1)C1CCNCC1
InChIKey: IIHYGWAEWFAWJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 299.39, ALogP 4.25, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): CN(CCCc1ccccc1Cl)c1nc(NCCc2ccc(O)cc2)nc(N2CCNCC2)n1
InChIKey: XWMDKLJFXDGCDU-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro binding affinity towards human Estrogen receptor 2 using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 482.03, ALogP 3.36, HBA 8, HBD 3, PSA 89.44, QED 0.41
Compound (SMILES): COc1ccc(OC(c2ccc(F)cc2)C2CCNCC2)cc1
InChIKey: YMZCCBPYNXMWGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 315.39, ALogP 3.95, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): N#Cc1cc(F)cc(OC(c2ccccc2)C2CCNCC2)c1
InChIKey: QWSZHSIZDKBUPA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 310.37, ALogP 3.82, HBA 3, HBD 1, PSA 45.05, QED 0.93
Compound (SMILES): Fc1ccc(OC(c2ccc(F)cc2)C2CCNCC2)cc1
InChIKey: BKMCJVJFHZWFHT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 303.35, ALogP 4.08, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Fc1ccc(OC(c2ccc(Cl)cc2)C2CCNCC2)cc1
InChIKey: RHNJZLARQGOLRU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 319.81, ALogP 4.6, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCN(Cc3ccccc3)CC2)n1
InChIKey: YELUHHBMJJFGFG-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro binding affinity towards human Estrogen receptor 2 using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 572.16, ALogP 5.28, HBA 8, HBD 2, PSA 80.65, QED 0.24
Compound (SMILES): CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCN(Cc3ccccn3)CC2)n1
InChIKey: BJBKKKHDONJWDS-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro binding affinity towards human Estrogen receptor 2 using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 573.15, ALogP 4.67, HBA 9, HBD 2, PSA 93.54, QED 0.25
Compound (SMILES): CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCN(c3ccccc3)CC2)n1
InChIKey: FYNYXIQAMMZVGS-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro binding affinity towards human Estrogen receptor 2 using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 558.13, ALogP 5.28, HBA 8, HBD 2, PSA 80.65, QED 0.26
Compound (SMILES): COc1ccc(CN(Cc2cc3c(cc2Cl)OCO3)C(Cc2ccc(O)cc2)C(=O)O)cc1
InChIKey: GRPWIFADFKGVTR-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Ability to bind with Endothelin B receptor competitively in the presence of (125 I) endothelin using receptor binding assay.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 469.92, ALogP 4.48, HBA 6, HBD 2, PSA 88.46, QED 0.48
Compound (SMILES): CN1CCN(c2nc(NCCCc3ccccc3)nc(NC3CCc4ccc(O)cc4C3)n2)CC1
InChIKey: HZAGOCHLMUSDKE-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro binding affinity towards human Estrogen receptor 2 using [3H]17-beta-estradiol as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 473.63, ALogP 3.34, HBA 8, HBD 3, PSA 89.44, QED 0.43
Compound (SMILES): COc1ccc(-c2csc(N=C(N)N)n2)cc1
InChIKey: LFCQUNMSNZYLTF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 248.31, ALogP 1.72, HBA 4, HBD 2, PSA 86.52, QED 0.64
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CC(=O)O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: YOZBAOXLTILTGR-PXIRGPTDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against delta receptor with [3H][p-Cl-Phe4]-DPDPE
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 802.93, ALogP -1.94, HBA 12, HBD 10, PSA 301.24, QED 0.09
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4ccc(-c5ccccc5)cc4)CC3)ccc2s1
InChIKey: SYEUUCQERNUTBQ-RUZDIDTESA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of cytochrome P450 1A2 of isolated guinea pig heart
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 516.67, ALogP 4.27, HBA 7, HBD 2, PSA 77.93, QED 0.35
Compound (SMILES): C=CCN1CCN(c2nc(NCCc3ccc(O)cc3)nc(N(C)CCCc3ccc(Cl)cc3)n2)CC1
InChIKey: HNVSYWQLOXQNOA-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro binding affinity towards human Estrogen receptor 2 using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 522.1, ALogP 4.26, HBA 8, HBD 2, PSA 80.65, QED 0.34
Compound (SMILES): Clc1cccc(OC(c2ccccc2)C2CCNCC2)c1
InChIKey: XWKDJWUGOIMATK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 301.82, ALogP 4.46, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): CN1CCN(c2nc(NCCCc3ccccc3)nc(NC3CCc4cc(O)ccc4C3)n2)CC1
InChIKey: KBOJOJGGAJJXER-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro binding affinity towards human Estrogen receptor 2 using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 473.63, ALogP 3.34, HBA 8, HBD 3, PSA 89.44, QED 0.43
Compound (SMILES): NC(=O)N(O)CC1=Cc2cc(Oc3ccc(F)cc3)ccc2OCC1
InChIKey: VVFSNVDQMPEADJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibition in guinea pig PMNs was determined based on LTB4 production
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 344.34, ALogP 3.55, HBA 4, HBD 2, PSA 85.02, QED 0.66
Compound (SMILES): CNC(=O)N(O)CC1=Cc2cc(Oc3ccc(F)cc3)ccc2OCC1
InChIKey: OOEMHHFSIGXIRN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibition in guinea pig PMNs was determined based on LTB4 production
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 358.37, ALogP 3.81, HBA 4, HBD 2, PSA 71.03, QED 0.64
Compound (SMILES): CN(CCCc1ccc(F)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCNCC2)n1
InChIKey: XYHKCYDTSYOWPV-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro binding affinity towards human Estrogen receptor 2 using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 465.58, ALogP 2.85, HBA 8, HBD 3, PSA 89.44, QED 0.42
Compound (SMILES): O=C(O)/C=C/C(=O)O.OC(CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: QPVIISQNMLAMGQ-WLHGVMLRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter (SERT)
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 466.57, ALogP 4.81, HBA 4, HBD 1, PSA 35.94, QED 0.47
Compound (SMILES): N#Cc1cccc(OC(c2ccccc2)C2CCNCC2)c1
InChIKey: UPOLKOFRKCTCHD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 292.38, ALogP 3.68, HBA 3, HBD 1, PSA 45.05, QED 0.93
Compound (SMILES): Fc1cccc(OC(c2ccccc2)C2CCNCC2)c1
InChIKey: FDHPZDXAAGIHFC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 285.36, ALogP 3.95, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4c(C)cccc4C)CC3)ccc2s1
InChIKey: YZXYDKIBYWKPNU-HXUWFJFHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of cytochrome P450 1A2 of isolated guinea pig heart
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 468.62, ALogP 3.22, HBA 7, HBD 2, PSA 77.93, QED 0.53
Compound (SMILES): NC(=O)N(O)CC1=Cc2ccc(Oc3ccccc3)cc2OCC1
InChIKey: LWAAKDAFNRYRTF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibition in guinea pig PMNs was determined based on LTB4 production
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 326.35, ALogP 3.41, HBA 4, HBD 2, PSA 85.02, QED 0.67
Compound (SMILES): Fc1ccc(OC(c2cccc(F)c2)C2CCNCC2)cc1
InChIKey: WOJRFFAVNBDVOE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: Ki = 360.2 nM (pChEMBL 6.440000057220459)
Descriptors: MW 303.35, ALogP 4.08, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Cc1ccc(C(Oc2cccc(F)c2)C2CCNCC2)cc1
InChIKey: YOVHXDLAHXZQHW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 299.39, ALogP 4.25, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C(C(=O)O)C1)N(C)C
InChIKey: BRXVFOPLSZGHJP-LBAQZLPGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity of compound towards the Opioid receptor mu 1 in rat synaptosomal membrane was determined using [3H]DAGO as radioligand
Measurement: Ki = 2435 nM (pChEMBL 5.610000133514404)
Descriptors: MW 396.49, ALogP 2.69, HBA 4, HBD 2, PSA 81.08, QED 0.81
Compound (SMILES): CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCN(C(=O)CCc3ccccc3)CC2)n1
InChIKey: WMFVIXHKRIUIEU-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro binding affinity towards human Estrogen receptor 2 using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 614.19, ALogP 5.24, HBA 8, HBD 2, PSA 97.72, QED 0.21
Compound (SMILES): CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCN(C(=O)COc3ccccc3)CC2)n1
InChIKey: ZWHDTRVXPRMULY-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro binding affinity towards human Estrogen receptor 2 using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 616.17, ALogP 4.68, HBA 9, HBD 2, PSA 106.95, QED 0.22
Compound (SMILES): CN1CCC(C(Oc2ccc(F)cc2)c2ccccc2)CC1
InChIKey: BQIQAOQZVFSJSL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: Ki = 44.4 nM (pChEMBL 7.349999904632568)
Descriptors: MW 299.39, ALogP 4.29, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): Fc1ccccc1OC(CCN1CCc2ccccc2C1)c1ccccc1
InChIKey: QKURRGIUBRBIHH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 361.46, ALogP 5.39, HBA 2, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): Oc1ccc(CCNc2nc(SCCOc3ccc(Cl)cc3)nc(N3CCNCC3)n2)cc1
InChIKey: UVRJYNLKTXMIHE-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro binding affinity towards human Estrogen receptor 2 using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 487.03, ALogP 3.47, HBA 9, HBD 3, PSA 95.43, QED 0.29
Compound (SMILES): Oc1cccc(C23CCCC[C@H]2CN(CC2CC2)CC3)c1
InChIKey: KFIQKMINEHFZSM-KKFHFHRHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity to Opioid receptor kappa 1 in guinea pig cortex using [3H]EKC as radioligand
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 285.43, ALogP 3.94, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CN1CCN(c2nc(NCCc3ccc(O)cc3)nc(N(C)CCCc3ccc(Cl)cc3)n2)CC1
InChIKey: NIONBRFEZRAYNX-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro binding affinity towards human Estrogen receptor 2 using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 496.06, ALogP 3.71, HBA 8, HBD 2, PSA 80.65, QED 0.44
Compound (SMILES): Fc1ccc(C(Oc2ccccc2)C2CCCNC2)cc1
InChIKey: WATYOFIGBUAAFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 285.36, ALogP 3.95, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Oc1cc2c(cc1O)CN(CCC(Oc1ccc(Cl)cc1)c1ccccc1)CC2
InChIKey: SIFLOGBFKDRMCW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 409.91, ALogP 5.32, HBA 4, HBD 2, PSA 52.93, QED 0.54
Compound (SMILES): c1ccc(-c2ccc(OC(c3ccccc3)C3CCNCC3)cc2)cc1
InChIKey: VELBKSJBDNPDMZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 343.47, ALogP 5.47, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3nc(NCCc4ccc(O)cc4)nc(N(C)CCCc4ccc(Cl)cc4)n3)CC2)cc1
InChIKey: RDNXTKSERSGCGK-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro binding affinity towards human Estrogen receptor 2 using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 616.17, ALogP 4.93, HBA 9, HBD 2, PSA 106.95, QED 0.23
Compound (SMILES): CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCNCC2)n1
InChIKey: HDYBQLAEZFTWNQ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro binding affinity towards human Estrogen receptor 2 using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 482.03, ALogP 3.36, HBA 8, HBD 3, PSA 89.44, QED 0.41
Compound (SMILES): Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: QVRGISGYDHBQEX-BTJKTKAUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter (SERT)
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 450.57, ALogP 5.32, HBA 3, HBD 0, PSA 15.71, QED 0.42
Compound (SMILES): O=C(O)/C=C/C(=O)O.O[C@@H](CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: QPVIISQNMLAMGQ-ZKZUTQDZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter (SERT)
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 466.57, ALogP 4.81, HBA 4, HBD 1, PSA 35.94, QED 0.47
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(O)(O)=S)OC
InChIKey: AYKYANCQUONAPE-NRFANRHFSA-N
Target: Lysophosphatidic acid receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43657
Assay: Agonist activity at human LPA6 receptor transfected in HEK293 cells after 1 hr by TGFalpha shedding assay in presence of Ki16425
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 468.64, ALogP 6.03, HBA 5, HBD 2, PSA 85.22, QED 0.11
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2CC1NC12CC3CC(CC(C3)C1)C2)N(C)C
InChIKey: OVDWIKNLVIYBHX-LXPUVCQLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity of compound towards the Opioid receptor mu 1 in rat synaptosomal membrane was determined using [3H]DAGO as radioligand
Measurement: Ki = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 501.72, ALogP 4.95, HBA 4, HBD 2, PSA 55.81, QED 0.59
Compound (SMILES): Ic1ccc(OC(c2ccccc2)C2CCNCC2)cc1
InChIKey: SYSNRBOWLLUVAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 393.27, ALogP 4.41, HBA 2, HBD 1, PSA 21.26, QED 0.78
Compound (SMILES): CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCN(CCO)CC2)n1
InChIKey: FFIKIRZWTPILOL-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro binding affinity towards human Estrogen receptor 2 using [3H]17-beta-estradiol as radioligand
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 526.09, ALogP 3.07, HBA 9, HBD 3, PSA 100.88, QED 0.33
Compound (SMILES): Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1
InChIKey: JBDGDEWWOUBZPM-XYPYZODXSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: DRUGMATRIX: CYP450, 2D6 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin)
Measurement: IC50 = 557.4 nM (pChEMBL 6.25)
Descriptors: MW 378.11, ALogP 3.19, HBA 3, HBD 3, PSA 58.28, QED 0.71
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1NC12CC3CC(CC(C3)C1)C2
InChIKey: UPRTXEGVQXBCFK-JXQGPUBUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity of compound towards the Opioid receptor mu 1 in rat synaptosomal membrane was determined using [3H]DAGO as radioligand
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 473.66, ALogP 4.35, HBA 4, HBD 3, PSA 78.59, QED 0.6
Compound (SMILES): CC(C)(Oc1ccc(CCCN(CCc2c(F)cccc2Cl)C(=O)Nc2cccc(Cl)c2Cl)cc1)C(=O)O
InChIKey: YMWJDWJXIXITMD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity for murine PPAR gamma receptor in transcriptional activation assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 581.9, ALogP 7.74, HBA 3, HBD 2, PSA 78.87, QED 0.24
Compound (SMILES): C[C@](O)(CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1.O=C(O)/C=C/C(=O)O
InChIKey: QCTFIPZZEVHLAX-NQTKYQIASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter (SERT)
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 466.57, ALogP 4.6, HBA 4, HBD 1, PSA 35.94, QED 0.5
Compound (SMILES): CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc(C(C)=O)c1O
InChIKey: HBBVCKCCQCQCTJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Agonist activity for murine PPAR delta receptor in transcriptional activation assay
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 402.44, ALogP 3.86, HBA 6, HBD 2, PSA 102.29, QED 0.41
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc3c(cc2Cc2ccccc2)OCO3)cc1
InChIKey: VRAXEUOPAYYORT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was tested for the inhibition of human Prostaglandin G/H synthase 2 (COX-2) in human whole blood
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 366.44, ALogP 4.08, HBA 4, HBD 0, PSA 52.6, QED 0.7
Compound (SMILES): FC(F)(F)c1cccc(OC(c2ccccc2)C2CCNCC2)c1
InChIKey: LBZSZXCWZMZMBY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 335.37, ALogP 4.83, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): CC(O)(CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1.O=C(O)/C=C/C(=O)O
InChIKey: QCTFIPZZEVHLAX-WLHGVMLRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter (SERT)
Measurement: Ki = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 466.57, ALogP 4.6, HBA 4, HBD 1, PSA 35.94, QED 0.5
Compound (SMILES): COc1ccc(OC(c2ccc(F)cc2)C2CCN(C(C)=O)CC2)cc1
InChIKey: FOLPBZAUAVVGMF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 357.43, ALogP 4.21, HBA 3, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)CC(C)C
InChIKey: KRXHUKOIHOKPGS-OAQYLSRUSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: In vitro activity against porcine pancreatic phospholipase-A2 (PLA2) and micellar substrate with deoxycholate (DOC)
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 383.62, ALogP 6.47, HBA 2, HBD 2, PSA 66.4, QED 0.25
Compound (SMILES): Cc1cc(O)cc(C)c1CCC(=O)N[C@@H]1CCCNC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: BJINXWVISZSZTH-MJSOWUPRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity was determined by displacement of [3H]- DAMGO at Opioid receptor mu 1 in rat brain membrane homogenates
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 641.77, ALogP 2.32, HBA 6, HBD 5, PSA 156.94, QED 0.28
Compound (SMILES): CC1CNCC(O)C1O
InChIKey: WPRCMXASRHJGNG-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Compound was evaluated for inhibition of alpha-fucosidase from bovine kidney(sigma F 5884) at pH 6.8
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 131.17, ALogP -1.05, HBA 3, HBD 3, PSA 52.49, QED 0.39
Compound (SMILES): COc1ccc(OC(CC2CCNCC2)c2ccccc2)cc1
InChIKey: LGUCBGNHWADMDE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 311.43, ALogP 4.21, HBA 3, HBD 1, PSA 30.49, QED 0.87
Compound (SMILES): Fc1cccc(C(Oc2ccccc2F)C2CCNCC2)c1
InChIKey: CGFGPOSORWVEJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 303.35, ALogP 4.08, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Clc1ccc(C(Oc2ccccc2)C2CCNCC2)cc1
InChIKey: PMJNNWMDEKOUDY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 301.82, ALogP 4.46, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): Brc1ccc(OC(c2ccccc2)C2CCNCC2)cc1
InChIKey: MCGNJPDUTMUJIM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 346.27, ALogP 4.57, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): O=C(O)/C=C/C(=O)O.O[C@@H](Cc1ccccc1)CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: CNFYHVDKFWVFIX-ZKZUTQDZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter (SERT)
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 466.57, ALogP 4.29, HBA 4, HBD 1, PSA 35.94, QED 0.48