lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccc(-c2ccc(OCCCN3CC[C@H](O)C3)cc2)cc1)N1CCOCC1
InChIKey: LUAMLCSPVIJGPA-QFIPXVFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical H3 receptor
Measurement: Ki = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 410.51, ALogP 2.66, HBA 5, HBD 1, PSA 62.24, QED 0.71
Compound (SMILES): C=CCN1CCN(C(c2ccccc2)c2ccc(C(=O)N(CCC)CC3CC3)cc2)CC1
InChIKey: JWXIJYKFLUFGMX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu opioid receptor using [3H]- -DAMGO (1.5 nM) as radioligand in rat brain membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.62, ALogP 4.84, HBA 3, HBD 0, PSA 26.79, QED 0.5
Compound (SMILES): CNC(=O)[C@H](NC(=O)C(CCCCOc1ccccc1)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C
InChIKey: WNJWSNXIZOSCTK-RDFOUATCSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant Matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 592.72, ALogP 6.19, HBA 4, HBD 3, PSA 104.73, QED 0.14
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)Cc2c[nH]c3cccc(c23)N1C
InChIKey: LUZOFMGZMUZSSK-LRDDRELGSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Mus musculus
UniProt: P28867
Assay: Binding of Indolactam-V(ILV) to mutant Protein kinase C delta C1b domain (Tyr8 to Gly)
Measurement: Ki = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 301.39, ALogP 1.66, HBA 3, HBD 3, PSA 68.36, QED 0.79
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](CCc1ccccc1)CP(=O)(O)CCCCN1C(=O)c2ccccc2C1=O)C(=O)Nc1ccccc1
InChIKey: NWYFRVGJVQHAJF-DLFZDVPBSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 631.71, ALogP 5.75, HBA 5, HBD 3, PSA 132.88, QED 0.1
Compound (SMILES): CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1cccc2cnccc12
InChIKey: RJVLFQBBRSMWHX-DHUJRADRSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity against recombinant human P2X purinoceptor 7 (P2X7)
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 721.86, ALogP 5.13, HBA 9, HBD 0, PSA 130.08, QED 0.18
Compound (SMILES): COc1ccc2c(=O)c3c(C)nn(-c4cccc(N)c4)c3oc2c1
InChIKey: SVAHDEMNCVRTML-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding activity against Adenosine A2A receptor using [3H]-CGS- 21680 as a radioligand.
Measurement: Ki = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 321.34, ALogP 3.03, HBA 6, HBD 1, PSA 83.28, QED 0.57
Compound (SMILES): Oc1cccc(-n2cnc3nc4ccccc4nc32)c1
InChIKey: JZKPYCZHGPWSTD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding activity against Adenosine A2A receptor using [3H]-CGS- 21680 as a radioligand.
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 262.27, ALogP 2.67, HBA 5, HBD 1, PSA 63.83, QED 0.57
Compound (SMILES): CCCNC1CCc2cccc(OS(=O)(=O)C(F)(F)F)c2C1
InChIKey: ZRWGXXAMGVLDQT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity towards Dopamine receptor D2 by using [3H]U-86170 as radioligand
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 337.36, ALogP 2.77, HBA 4, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): CCCN(CCC)C1CCc2cccc(OS(=O)(=O)C(F)(F)F)c2C1
InChIKey: YEEMKPJFAQAHOW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in homogenated rat brain tissue, using by [3H]8-OH-DPAT as radioligand
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 379.44, ALogP 3.89, HBA 4, HBD 0, PSA 46.61, QED 0.53
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(CO)C[C@H]12
InChIKey: ZPRWMVGQJGNLCO-OBPILZPTSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]lysergic from human 5-HT2BR expressed in HEK cell membranes incubated in dark for 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 311.73, ALogP -0.66, HBA 8, HBD 4, PSA 130.31, QED 0.54
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(CCc5ccc(Cl)cc5)CC4)ncnc13)CCCC2
InChIKey: AVOFFGIDGIRWKK-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against human transporter MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 420.95, ALogP 3.66, HBA 6, HBD 0, PSA 60.98, QED 0.64
Compound (SMILES): COc1cccc(C(=O)NCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: LXCQKNOPMINDBU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from Dopamine receptor D2 of rat corpora striata synaptic membranes
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 369.46, ALogP 2.26, HBA 5, HBD 1, PSA 54.04, QED 0.81
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCCc3ccccc31)CC2
InChIKey: NKJVDKFKDYMREK-OAQYLSRUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Competitive binding displacement analyses was performed from permanently transfected HEK293 cells expressing Opioid receptor mu 1
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 361.49, ALogP 3.49, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NCCN1CCN(c2ccccc2OC)CC1
InChIKey: LHXBLQLSBOWGSX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from Dopamine receptor D2 of rat corpora striata synaptic membranes
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 418.93, ALogP 2.49, HBA 6, HBD 2, PSA 80.06, QED 0.67
Compound (SMILES): c1ccc(CN[C@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)cc1
InChIKey: SVHVLAGNGAWUQU-SVBPBHIXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of binding of [125I]SP to the CHO cell line expressing human Tachykinin receptor 1
Measurement: IC50 = 0.085 nM (pChEMBL 10.069999694824219)
Descriptors: MW 382.55, ALogP 5.07, HBA 2, HBD 1, PSA 15.27, QED 0.64
Compound (SMILES): Clc1ccccc1CN[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1
InChIKey: LURXNRSWKKLLDE-SVBPBHIXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards Tachykinin receptor 1 in human IM-9 cells using [3H]-substance P as ligand
Measurement: IC50 = 33.3 nM (pChEMBL 7.480000019073486)
Descriptors: MW 417, ALogP 5.72, HBA 2, HBD 1, PSA 15.27, QED 0.55
Compound (SMILES): O[C@@H](Cc1ccccc1)CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: GJDQYWYMCFMZIM-MHZLTWQESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 466.57, ALogP 4.29, HBA 4, HBD 1, PSA 35.94, QED 0.48
Compound (SMILES): OC(CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: FRNMVZXBCHKPGE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against Serotonin transporter (SERT) labelled with [125I]RTI-55 in rat.
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): O=[N+]([O-])c1cccc(-n2cnc3nc4ccccc4nc32)c1
InChIKey: BGEWCMHVGRKXDV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding activity against Adenosine A2A receptor using [3H]-CGS- 21680 as a radioligand.
Measurement: Ki = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 291.27, ALogP 2.88, HBA 6, HBD 0, PSA 86.74, QED 0.42
Compound (SMILES): COc1cccc(-n2cnc3nc4ccccc4nc32)c1
InChIKey: CGRYDRXCFHKOLS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding activity against Adenosine A2A receptor using [3H]-CGS- 21680 as a radioligand.
Measurement: Ki = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 276.3, ALogP 2.98, HBA 5, HBD 0, PSA 52.83, QED 0.56
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC4CCCC4)ncnc31)[C@H](O)[C@@H]2O
InChIKey: PSTJTJSXZYZTNV-ZLQDYUCGSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of specific [3H]-CGS- 21680 binding to adenosine A2A receptor in rat striatal membranes
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 345.4, ALogP 0.46, HBA 8, HBD 4, PSA 116.32, QED 0.64
Compound (SMILES): CCNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(N)ncnc31)[C@H](O)[C@@H]2O
InChIKey: HKCLWEHDFACXKR-RUVJYUCVSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 318.34, ALogP -1.17, HBA 8, HBD 4, PSA 139.18, QED 0.56
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(CCc5ccccc5[N+](=O)[O-])CC4)ncnc13)CCCC2
InChIKey: USKQGKRNBFGHEJ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibitory activity against mouse transporter Pgp (P-glycoprotein) expressed in EMT6/AR1.0 cell line
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 431.5, ALogP 2.91, HBA 8, HBD 0, PSA 104.12, QED 0.45
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(CCc5cccc(Cl)c5)CC4)ncnc13)CCCC2
InChIKey: WCFYXILEXQFGSG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibitory activity against mouse transporter Pgp (P-glycoprotein) expressed in EMT6/AR1.0 cell line
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 420.95, ALogP 3.66, HBA 6, HBD 0, PSA 60.98, QED 0.64
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(CCc5ccccc5Cl)CC4)ncnc13)CCCC2
InChIKey: IUILVOUBORXDPO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibitory activity against mouse transporter Pgp (P-glycoprotein) expressed in EMT6/AR1.0 cell line
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 420.95, ALogP 3.66, HBA 6, HBD 0, PSA 60.98, QED 0.64
Compound (SMILES): Cc1nn(-c2ccc(Cl)c(N)c2)c2nc3ccccc3c(O)c12
InChIKey: HMDSJLQDADKLCS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding activity against Adenosine A2A receptor using [3H]-CGS- 21680 as a radioligand.
Measurement: Ki = 4460 nM (pChEMBL 5.349999904632568)
Descriptors: MW 324.77, ALogP 3.82, HBA 5, HBD 2, PSA 76.96, QED 0.52
Compound (SMILES): CN1C2CCC1[C@@H](/C=C/Cl)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: TUWFHUVJRFWFJU-FCLJUXRZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]mazindol from dopamine transporter
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 296.24, ALogP 4.66, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)nc(-c4cccnc4)nc13)CCCC2
InChIKey: WCEZPLUBCDVBMG-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory concentration against multidrug resistance associated protein 1
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 499.57, ALogP 4.34, HBA 7, HBD 0, PSA 73.87, QED 0.41
Compound (SMILES): CC(=O)Nc1ccc(-c2nc(N3CCN(CCc4ccccc4)CC3)c3c(n2)c(C#N)c2n3CCCC2)cc1
InChIKey: IKKSYCBKUKNWIG-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against human transporter MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 519.65, ALogP 4.63, HBA 7, HBD 1, PSA 90.08, QED 0.4
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC4CCCC4)ncnc31)C[C@@H]2O
InChIKey: AKUOJWDGUSDCKF-XREXNNHRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Ability to displace specific radioligand [125I]AB-MECA binding at human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 329.4, ALogP 1.49, HBA 7, HBD 3, PSA 96.09, QED 0.79
Compound (SMILES): CCCCCN1C(=O)C2CC2(c2ccc(N)cc2)C1=O
InChIKey: FTLSXSJMDCNPAK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental cytochrome P450 19A1 with testosterone
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 272.35, ALogP 2.09, HBA 3, HBD 1, PSA 63.4, QED 0.51
Compound (SMILES): Nc1ccc(C23CC2C(=O)N(CC2CCCCC2)C3=O)cc1
InChIKey: WUHIUYRMTKSZGJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of estrogen production in hamster ovarian tissue
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 298.39, ALogP 2.48, HBA 3, HBD 1, PSA 63.4, QED 0.69
Compound (SMILES): Cc1nn(-c2cccc(N)c2)c2nc3ccccc3c(O)c12
InChIKey: MHHQMGMGPUIGHI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding activity against Adenosine A2A receptor using [3H]-CGS- 21680 as a radioligand.
Measurement: Ki = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 290.33, ALogP 3.17, HBA 5, HBD 2, PSA 76.96, QED 0.53
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccccc2)N(CCN(C)C)Cc2ccccc2)cc1
InChIKey: CLUPMQGKRZBFDZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu opioid receptor using [3H]- -DAMGO (1.5 nM) as radioligand in rat brain membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.64, ALogP 5.32, HBA 3, HBD 0, PSA 26.79, QED 0.4
Compound (SMILES): Cc1nn(-c2cccc(O)c2)c2nc3ccccc3c(O)c12
InChIKey: VEGLUZRENCEMLC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding activity against Adenosine A2A receptor using [3H]-CGS- 21680 as a radioligand.
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 291.31, ALogP 3.29, HBA 5, HBD 2, PSA 71.17, QED 0.56
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)nc(-c4ccncc4)nc13)CCCC2
InChIKey: LWMRNOHPZGMUEC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin)
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 499.57, ALogP 4.34, HBA 7, HBD 0, PSA 73.87, QED 0.41
Compound (SMILES): Nc1ccccc1O
InChIKey: CDAWCLOXVUBKRW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 109.13, ALogP 0.97, HBA 2, HBD 2, PSA 46.25, QED 0.38
Compound (SMILES): Cc1cccc(C)c1
InChIKey: IVSZLXZYQVIEFR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase.
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 106.17, ALogP 2.3, HBA 0, HBD 0, PSA 0, QED 0.48
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccccc2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: GOLMFFFPKWMDPL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu opioid receptor using [3H]- -DAMGO (1.5 nM) as radioligand in rat brain membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.63, ALogP 4.8, HBA 5, HBD 0, PSA 45.25, QED 0.46
Compound (SMILES): N#Cc1ccc2c(c1)CNCC2
InChIKey: LJFNUFCUPDECPC-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Binding affinity to human PNMT
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 158.2, ALogP 1.2, HBA 2, HBD 1, PSA 35.82, QED 0.62
Compound (SMILES): CCN(CC)C(=O)c1ccc([C@H](c2ccccc2)N2C[C@@H](C)N(Cc3ccc4c(c3)OCO4)C[C@@H]2C)cc1
InChIKey: SZFYNVCLGPAKLJ-OXYPMYLPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu opioid receptor using [3H]- -DAMGO (1.5 nM) as radioligand in rat brain membranes
Measurement: IC50 = 702 nM (pChEMBL 6.150000095367432)
Descriptors: MW 513.68, ALogP 5.58, HBA 5, HBD 0, PSA 45.25, QED 0.39
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)[C@H](Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)N(C)S(=O)(=O)c2cccc3cnccc23)CC1
InChIKey: SECQAHZZZRTBKM-BHVANESWSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Equilibrium constant for P2X purinoceptor 7 expressed in HEK 293 cells at 1 uM
Measurement: Kd = 3.57 nM (pChEMBL 8.449999809265137)
Descriptors: MW 735.89, ALogP 5.44, HBA 9, HBD 0, PSA 130.08, QED 0.17
Compound (SMILES): CSCC[C@H](NC(=O)CN1C(=O)[C@H](N(C)C(=O)[C@@H](N)CS)N=C(c2ccccc2)c2ccccc21)C(=O)O
InChIKey: SSQIWICZBGRCBC-YDHSSHFGSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Tested for inhibitory activity against rat brain p21ras Ras Farnesyltransferase (FTase)
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 557.7, ALogP 1.23, HBA 8, HBD 4, PSA 145.4, QED 0.3
Compound (SMILES): Oc1ccccc1O
InChIKey: YCIMNLLNPGFGHC-UHFFFAOYSA-N
Target: Carbonic anhydrase 15 (SINGLE PROTEIN), Mus musculus
UniProt: Q99N23
Assay: Inhibition of mouse recombinant carbonic anhydrase 15 by stopped-flow CO2 hydrase assay
Measurement: Ki = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 110.11, ALogP 1.1, HBA 2, HBD 2, PSA 40.46, QED 0.49
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CNCC2
InChIKey: NGBCJESOVZUCBJ-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Binding affinity to human PNMT expressed in Escherichia coli by radiochemical assay
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 211.29, ALogP 0.74, HBA 3, HBD 1, PSA 46.17, QED 0.74
Compound (SMILES): Cc1nn(-c2ccc(Cl)c([N+](=O)[O-])c2)c2nc3ccccc3c(O)c12
InChIKey: NYCYOLVZBKMLHM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding activity against Adenosine A2A receptor using [3H]-CGS- 21680 as a radioligand.
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 354.75, ALogP 4.15, HBA 6, HBD 1, PSA 94.08, QED 0.43
Compound (SMILES): O=S(=O)(c1ccc2c(c1)CNCC2)C(Cl)(Cl)Cl
InChIKey: RXOZPIZFRIRRDE-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Binding affinity to human PNMT expressed in Escherichia coli by radiochemical assay
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 314.62, ALogP 2.43, HBA 3, HBD 1, PSA 46.17, QED 0.81
Compound (SMILES): C=CCS(=O)(=O)c1ccc2c(c1)CNCC2
InChIKey: NDEMHFPBEOKPIK-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro inhibitory activity against bovine adrenal phenylethanolamine N-methyl-transferase (PNMT)
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 237.32, ALogP 1.29, HBA 3, HBD 1, PSA 46.17, QED 0.81
Compound (SMILES): CCCOc1ccc2c(=O)c3c(C)nn(-c4cccc([N+](=O)[O-])c4)c3oc2c1
InChIKey: MRDFDIAULXOUSM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding activity against Adenosine A2A receptor using [3H]-CGS- 21680 as a radioligand.
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 379.37, ALogP 4.14, HBA 7, HBD 0, PSA 100.4, QED 0.38
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(CCc5ccccc5)CC4)ncnc13)CCCC2
InChIKey: WUUUPJQNNUBMKM-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against human transporter MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 386.5, ALogP 3, HBA 6, HBD 0, PSA 60.98, QED 0.69
Compound (SMILES): Cc1nn(-c2cccc([N+](=O)[O-])c2)c2oc3cc(OCCc4ccccc4)ccc3c(=O)c12
InChIKey: PSUJKPCEMGFKIT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding activity against Adenosine A2A receptor using [3H]-CGS- 21680 as a radioligand.
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 441.44, ALogP 4.97, HBA 7, HBD 0, PSA 100.4, QED 0.27
Compound (SMILES): Cc1nn(-c2ccccc2)c2oc3ccc(O)cc3c(=O)c12
InChIKey: WWEBQDGZMJDBBY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding activity against Adenosine A2A receptor using [3H]-CGS- 21680 as a radioligand.
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 292.29, ALogP 3.15, HBA 5, HBD 1, PSA 68.26, QED 0.58
Compound (SMILES): NC(=O)c1ccc2c(c1)CNCC2
InChIKey: DPCGMMLZFLMVGJ-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro inhibitory activity against bovine adrenal phenylethanolamine N-methyl-transferase (PNMT)
Measurement: Ki = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 176.22, ALogP 0.43, HBA 2, HBD 2, PSA 55.12, QED 0.65
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(CCc5ccccc5)CC4)nc(-c4ccccc4)nc13)CCCC2
InChIKey: WAVIUTGGWQJYMD-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibitory activity against mouse transporter Pgp (P-glycoprotein) expressed in EMT6/AR1.0 cell line
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 462.6, ALogP 4.67, HBA 6, HBD 0, PSA 60.98, QED 0.43
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccccc2)N2CCN(CCO)CC2)cc1
InChIKey: HJHFEEUEXKTIKY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu opioid receptor using [3H]- -DAMGO (1.5 nM) as radioligand in rat brain membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.55, ALogP 2.87, HBA 4, HBD 1, PSA 47.02, QED 0.75
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(CC(=O)c5ccccc5)CC4)ncnc13)CCCC2
InChIKey: BREASPARKWKPHH-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibitory activity against mouse transporter Pgp (P-glycoprotein) expressed in EMT6/AR1.0 cell line
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 400.49, ALogP 2.64, HBA 7, HBD 0, PSA 78.05, QED 0.63
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(S(=O)(=O)Cc5ccccc5)CC4)ncnc13)CCCC2
InChIKey: IOSFUQKPGNNSCC-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against human transporter MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line
Measurement: IC50 = 6650 nM (pChEMBL 5.179999828338623)
Descriptors: MW 436.54, ALogP 2.29, HBA 7, HBD 0, PSA 95.12, QED 0.62
Compound (SMILES): Oc1nc2ccc(Cl)nc2nc1O
InChIKey: QPRGYGULZXMPFU-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of DAAO in porcine kidney homogenate using D-alanine as substrate assessed as pyruvate production incubated for 5 mins by microplate reader analysis
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 197.58, ALogP 1.09, HBA 5, HBD 2, PSA 79.13, QED 0.62
Compound (SMILES): Cc1nn(-c2ccc(Cl)c(N)c2)c2oc3ccccc3c(=O)c12
InChIKey: YZDILWBBOMDJNC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding activity against Adenosine A2A receptor using [3H]-CGS- 21680 as a radioligand.
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 325.76, ALogP 3.68, HBA 5, HBD 1, PSA 74.05, QED 0.54
Compound (SMILES): N#Cc1c2n(c3c(NCCN4CCc5ccccc5C4)ncnc13)CCCC2
InChIKey: QCPOQIPQWGDZNY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibitory activity against mouse transporter Pgp (P-glycoprotein) expressed in EMT6/AR1.0 cell line
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 372.48, ALogP 3.11, HBA 6, HBD 1, PSA 69.77, QED 0.76
Compound (SMILES): CN(CCc1ccccc1)c1ncnc2c(C#N)c3n(c12)CCCC3
InChIKey: LKWFUKQMAMJMOY-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against human transporter MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 331.42, ALogP 3.32, HBA 5, HBD 0, PSA 57.74, QED 0.74
Compound (SMILES): CCCN1CCN(C(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)CC1
InChIKey: IQBKPSJJCJIRLC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu opioid receptor using [3H]- -DAMGO (1.5 nM) as radioligand in rat brain membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.58, ALogP 4.29, HBA 3, HBD 0, PSA 26.79, QED 0.67
Compound (SMILES): Cc1nn(-c2cccc([N+](=O)[O-])c2)c2oc3cc(O)ccc3c(=O)c12
InChIKey: RHDRTOHGTYOMEV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding activity against Adenosine A2A receptor using [3H]-CGS- 21680 as a radioligand.
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 337.29, ALogP 3.05, HBA 7, HBD 1, PSA 111.4, QED 0.44
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(CCc5ccccc5)CC4)nc(I)nc13)CCCC2
InChIKey: HTTPBCMCJZSPEO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibitory activity against mouse transporter Pgp (P-glycoprotein) expressed in EMT6/AR1.0 cell line
Measurement: IC50 = 13050 nM (pChEMBL 4.880000114440918)
Descriptors: MW 512.4, ALogP 3.61, HBA 6, HBD 0, PSA 60.98, QED 0.4
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@H]1CCCc3ccccc31)CC2
InChIKey: NKJVDKFKDYMREK-NRFANRHFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Competitive binding displacement analyses was performed from permanently transfected HEK293 cells expressing Opioid receptor mu 1
Measurement: Ki = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 361.49, ALogP 3.49, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): CCC(=O)c1c2n(c3c(N4CCN(CCc5ccccc5)CC4)ncnc13)CCCC2
InChIKey: PQTPCEPOUMSJPV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibitory activity against mouse transporter Pgp (P-glycoprotein) expressed in EMT6/AR1.0 cell line
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 417.56, ALogP 3.73, HBA 6, HBD 0, PSA 54.26, QED 0.57
Compound (SMILES): Cc1ccccc1-c1nc(N2CCN(CCc3ccc(F)c(F)c3)CC2)c2c(n1)c(C#N)c1n2CCCC1
InChIKey: IFLDIDBOMYRTRZ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibitory activity against mouse transporter Pgp (P-glycoprotein) expressed in EMT6/AR1.0 cell line
Measurement: IC50 = 17990 nM (pChEMBL 4.75)
Descriptors: MW 512.61, ALogP 5.26, HBA 6, HBD 0, PSA 60.98, QED 0.37
Compound (SMILES): Cc1nn(-c2cccc([N+](=O)[O-])c2)c2oc3cc(OCc4ccccc4)ccc3c(=O)c12
InChIKey: QUIJOUCLQZTTCJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding activity against Adenosine A2A receptor using [3H]-CGS- 21680 as a radioligand.
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 427.42, ALogP 4.93, HBA 7, HBD 0, PSA 100.4, QED 0.29
Compound (SMILES): N#Cc1c2n(c3c(NCCc4ccccc4)ncnc13)CCCC2
InChIKey: DVCJSKQKVMMANY-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against human transporter MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 317.4, ALogP 3.29, HBA 5, HBD 1, PSA 66.53, QED 0.8
Compound (SMILES): C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O
InChIKey: MINDHVHHQZYEEK-HBBNESRFSA-N
Target: Isoleucine--tRNA ligase (SINGLE PROTEIN), Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579)
UniProt: P56690
Assay: Inhibition of recombinant Thermus thermophilus HB8 IleRS H581N/L583F double mutant assessed as suppression of L-[14C]isoleucyl-tRNA(Ile) formation
Measurement: Ki = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 500.63, ALogP 2.59, HBA 8, HBD 4, PSA 146.05, QED 0.11
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccccc2)N2CCN(c3ccc(O)cc3)CC2)cc1
InChIKey: PDNYLAOTRZGNIQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu opioid receptor using [3H]- -DAMGO (1.5 nM) as radioligand in rat brain membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.59, ALogP 4.79, HBA 4, HBD 1, PSA 47.02, QED 0.57
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCc3c(Cl)ccc(Cl)c3C1)CC2
InChIKey: GKBLBGBXCLKVGY-QGZVFWFLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Competitive binding displacement analyses was performed from permanently transfected HEK293 cells expressing human Opioid receptor mu 1
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 430.38, ALogP 4.28, HBA 3, HBD 1, PSA 35.58, QED 0.77
Compound (SMILES): Cc1nn(-c2cccc([N+](=O)[O-])c2)c2nc3ccccc3c(O)c12
InChIKey: AZGTXWYGNNXQLD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding activity against Adenosine A2A receptor using [3H]-CGS- 21680 as a radioligand.
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 320.31, ALogP 3.5, HBA 6, HBD 1, PSA 94.08, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccccc1
InChIKey: KHBQMWCZKVMBLN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Binding affinity to bovine carbonic anhydrase 2
Measurement: Ki = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 157.19, ALogP 0.33, HBA 2, HBD 1, PSA 60.16, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: QWKKYJLAUWFPDB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Binding affinity to bovine carbonic anhydrase 2
Measurement: Ki = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 202.19, ALogP 0.24, HBA 4, HBD 1, PSA 103.3, QED 0.55
Compound (SMILES): C/C(=C\C(=O)Nc1ccccc1C(=O)O)c1ccc2ccccc2c1
InChIKey: PGFQXGLPJUCTOI-WYMLVPIESA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC803 cell extracts after 24 hrs by TRAP-PCR-ELISA
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 331.37, ALogP 4.58, HBA 2, HBD 2, PSA 66.4, QED 0.69
Compound (SMILES): CCC(=O)N(c1ccccc1)[C@@]1(C(=O)OC)CCN(CCc2ccccc2)C[C@H]1C
InChIKey: IMYHGORQCPYVBZ-NLFFAJNJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Competitive binding displacement analyses was performed from permanently transfected HEK293 cells expressing Opioid receptor mu 1
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 408.54, ALogP 3.93, HBA 4, HBD 0, PSA 49.85, QED 0.65
Compound (SMILES): CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1
InChIKey: SNTQPLDRUZOSDP-UHFFFAOYSA-N
Target: Aldehyde oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U5
Assay: Inhibition of rat aldehyde oxidase
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 353.51, ALogP 4.66, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): COc1ccc2c(c1)CNCC2
InChIKey: BPSLFSXCUJYFIR-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro inhibitory activity against bovine adrenal phenylethanolamine N-methyl-transferase (PNMT)
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 163.22, ALogP 1.34, HBA 2, HBD 1, PSA 21.26, QED 0.67
Compound (SMILES): O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2c(c1)CNCC2
InChIKey: UVSIFVBCHJEYJP-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of wild type human PNMT
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 322.82, ALogP 2.79, HBA 3, HBD 2, PSA 58.2, QED 0.91
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2cccc(O)c2C1
InChIKey: ASXGJMSKWNBENU-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]U-86170 from human D2-dopamine receptor expressed in CHO K1 cells
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 247.38, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): Cc1nn(-c2ccccc2)c2oc3cc(O)ccc3c(=O)c12
InChIKey: KWSGTWDSCPCIBD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding activity against Adenosine A2A receptor using [3H]-CGS- 21680 as a radioligand.
Measurement: Ki = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 292.29, ALogP 3.15, HBA 5, HBD 1, PSA 68.26, QED 0.58
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCc3cccc(Cl)c3C1)CC2
InChIKey: MGXJVNXYCGAQKN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Competitive binding displacement analyses was performed from permanently transfected HEK293 cells expressing human Opioid receptor mu 1
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 395.93, ALogP 3.63, HBA 3, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(c2ccc(Cl)cc2)CC1)S(=O)(=O)c1cccc2cnccc12
InChIKey: ATVIPEWHOFIDEB-DHUJRADRSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced calcium influx
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 756.31, ALogP 5.78, HBA 9, HBD 0, PSA 130.08, QED 0.16
Compound (SMILES): COCN1CN(c2ccccc2)C2(CCN(C3CCc4cccc(Cl)c4C3)CC2)C1=O
InChIKey: ZEJXBBLSIGQZQJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Competitive binding displacement analyses was performed from permanently transfected HEK293 cells expressing Opioid receptor mu 1
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 439.99, ALogP 3.94, HBA 4, HBD 0, PSA 36.02, QED 0.72
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCc3ccccc31)CC2
InChIKey: FQJXOOHCZZQVHD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Competitive binding displacement analyses was performed from permanently transfected HEK293 cells expressing Opioid receptor mu 1
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 347.46, ALogP 3.1, HBA 3, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: KOZFSFOOLUUIGY-SOLYNIJKSA-N
Target: Serine/threonine-protein kinase LMTK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q04
Assay: Inhibition of N-terminal GST tag LMTK3 kinase domain (133 to 415 amino acids) (unknown origin) expressed in insect cells incubated for 120 mins by radiometric fluorescent detection based CisBio KinEASE STK-S1 kit based assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 467.48, ALogP 3.66, HBA 7, HBD 2, PSA 94.72, QED 0.37
Compound (SMILES): COCC(=O)OC1CCn2c1nc1c2C(=O)C(C)=C(NC(C)=O)C1=O
InChIKey: IEGPEJKOKNPIHK-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 347.33, ALogP 0.31, HBA 8, HBD 1, PSA 116.59, QED 0.78
Compound (SMILES): NC(=O)c1ccccc1O
InChIKey: SKZKKFZAGNVIMN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase enzyme by 3'-processing method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 137.14, ALogP 0.49, HBA 2, HBD 2, PSA 63.32, QED 0.59
Compound (SMILES): Cc1nn(-c2ccccc2)c2oc3ccc(Br)cc3c(=O)c12
InChIKey: AIYAQGQJZMZRHV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding activity against Adenosine A2A receptor using [3H]-CGS- 21680 as a radioligand.
Measurement: Ki = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 355.19, ALogP 4.2, HBA 4, HBD 0, PSA 48.03, QED 0.51
Compound (SMILES): COc1ccc2oc3c(c(C)nn3-c3ccccc3)c(=O)c2c1
InChIKey: UUGICWGTRSSSLG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding activity against Adenosine A2A receptor using [3H]-CGS- 21680 as a radioligand.
Measurement: Ki = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 306.32, ALogP 3.45, HBA 5, HBD 0, PSA 57.26, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(CCCC2CCCc3c(OC)cccc32)CC1
InChIKey: INGWKGCHJJYQIB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity measured on dopamine receptor D2 using [3H]spiroperidol as radioligand.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 394.56, ALogP 4.73, HBA 4, HBD 0, PSA 24.94, QED 0.68
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCc3ccc(Cl)cc3C1)CC2
InChIKey: XYFWBDPFFPDLGC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Competitive binding displacement analyses was performed from permanently transfected HEK293 cells expressing human Opioid receptor mu 1
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 395.93, ALogP 3.63, HBA 3, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): Ic1ccc2c(c1)CNCC2
InChIKey: FFCFXJXBXUOFIU-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibitory activity against human PNMT
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 259.09, ALogP 1.94, HBA 1, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): O=C([C@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)NS(=O)(=O)c1cccc2cnccc12)N1CCN(c2ccc(F)cc2)CC1
InChIKey: DEIVZYSWQNRKDK-UMSFTDKQSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced calcium influx
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 725.82, ALogP 4.93, HBA 9, HBD 1, PSA 138.87, QED 0.2
Compound (SMILES): CN1CC=C(c2c[nH]c3ccc(Br)cc23)CC1
InChIKey: IRJNNZSKGXPISD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 291.19, ALogP 3.65, HBA 1, HBD 1, PSA 19.03, QED 0.85
Compound (SMILES): CN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1
InChIKey: CXKIOPZKRMEFOU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 189.23 nM (pChEMBL 6.71999979019165)
Descriptors: MW 246.74, ALogP 3.54, HBA 1, HBD 1, PSA 19.03, QED 0.82
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCc3cc(Cl)ccc3C1)CC2
InChIKey: NRUNWRVDVKJDME-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Competitive binding displacement analyses was performed from permanently transfected HEK293 cells expressing human Opioid receptor mu 1
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 395.93, ALogP 3.63, HBA 3, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)CNCC2
InChIKey: YPRWYZSUBZXORL-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibition of bovine PNMT by radiochemical assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 178.19, ALogP 1.24, HBA 3, HBD 1, PSA 55.17, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)CNCC2
InChIKey: UGLLZXSYRBMNOS-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro inhibition of bovine phenylethylamine N-methyl-transferase (PNMT) using radiochemical assay.
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 212.27, ALogP -0.02, HBA 3, HBD 2, PSA 72.19, QED 0.69
Compound (SMILES): O=S(=O)(c1ccccc1)c1ccc2c(c1)CNCC2
InChIKey: RFUAYXROQMBXQN-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro inhibitory activity against bovine adrenal phenylethanolamine N-methyl-transferase (PNMT)
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 273.36, ALogP 2.17, HBA 3, HBD 1, PSA 46.17, QED 0.91
Compound (SMILES): Fc1ccc2[nH]cc(C3=CCNCC3)c2c1
InChIKey: NOBJPJHWOFGLFA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Inhibitory activity against 5-hydroxytryptamine 1B receptor of rat cortex using [3H]5-HT
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 216.26, ALogP 2.68, HBA 1, HBD 2, PSA 27.82, QED 0.75
Compound (SMILES): CN1CC=C(c2c[nH]c3ccc([N+](=O)[O-])cc23)CC1
InChIKey: MWJUXAHARLFJAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 21.09 nM (pChEMBL 7.679999828338623)
Descriptors: MW 257.29, ALogP 2.8, HBA 3, HBD 1, PSA 62.17, QED 0.66
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCc3c(Cl)cccc3C1)CC2
InChIKey: GYQFCWWQWNIWNJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Competitive binding displacement analyses was performed from permanently transfected HEK293 cells expressing human Opioid receptor mu 1
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 395.93, ALogP 3.63, HBA 3, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1Cc3cccc4cccc1c34)CC2
InChIKey: BBOAHBVXCYBKLC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human mu opioid receptor
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 383.5, ALogP 3.87, HBA 3, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(CCc2ccccc2)CC1)S(=O)(=O)c1cccc2cnccc12
InChIKey: ZTZSPWITMITEAK-QNGWXLTQSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced calcium influx
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 749.92, ALogP 5.17, HBA 9, HBD 0, PSA 130.08, QED 0.16
Compound (SMILES): CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1cccc2cnccc12
InChIKey: PCTRFEFAISPTOT-BHVANESWSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonistic activity against P2X7 receptor measured as the ATP dependent calcium influx in human monocytes
Measurement: IC50 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 735.89, ALogP 5.13, HBA 9, HBD 0, PSA 130.08, QED 0.17
Compound (SMILES): CNC(=O)[C@H](NC(=O)C(CCC(C)C)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C
InChIKey: SMXPIECMTBWEDK-AMVUTOCUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant Matrix metalloprotease-13 (MMP-13)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 514.65, ALogP 5.38, HBA 3, HBD 3, PSA 95.5, QED 0.33
Compound (SMILES): C=CCN1CN(c2ccccc2)C2(CCN(C3CCc4c(Cl)ccc(Cl)c4C3)CC2)C1=O
InChIKey: CAHRJFAYDOYKDX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Competitive binding displacement analyses was performed from permanently transfected HEK293 cells expressing human Opioid receptor mu 1
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 470.44, ALogP 5.18, HBA 3, HBD 0, PSA 26.79, QED 0.58
Compound (SMILES): CN1CN(c2ccccc2)C2(CCN(C3CCc4c(Cl)ccc(Cl)c4C3)CC2)C1=O
InChIKey: KQCKYRUSOWOAAT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Competitive binding displacement analyses was performed from permanently transfected HEK293 cells expressing human Opioid receptor mu 1
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 444.41, ALogP 4.62, HBA 3, HBD 0, PSA 26.79, QED 0.68
Compound (SMILES): OCc1ccccc1
InChIKey: WVDDGKGOMKODPV-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 108.14, ALogP 1.18, HBA 1, HBD 1, PSA 20.23, QED 0.57
Compound (SMILES): NCCCC(NC(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O
InChIKey: WNGBWNCQSARWSJ-UHFFFAOYSA-N
Target: Folylpolyglutamate synthase, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: P48760
Assay: Compound was tested for its ability to inhibit Folyl-polyglutamate synthase from mouse liver
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 425.45, ALogP 0.12, HBA 10, HBD 6, PSA 208.05, QED 0.27
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)C2CCCc3c(OC)cccc32)CC1
InChIKey: CPGVFFIAFKTJQY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from Dopamine receptor D2 of rat corpora striata synaptic membranes
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 423.56, ALogP 3.06, HBA 5, HBD 1, PSA 54.04, QED 0.74
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCc3c(Cl)ccc(Cl)c3C1)CC2
InChIKey: GKBLBGBXCLKVGY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Competitive binding displacement analyses was performed from permanently transfected HEK293 cells expressing human Opioid receptor mu 1
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 430.38, ALogP 4.28, HBA 3, HBD 1, PSA 35.58, QED 0.77
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@H]1CCc3c(Cl)ccc(Cl)c3C1)CC2
InChIKey: GKBLBGBXCLKVGY-KRWDZBQOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Competitive binding displacement analyses was performed from permanently transfected HEK293 cells expressing human Opioid receptor mu 1
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 430.38, ALogP 4.28, HBA 3, HBD 1, PSA 35.58, QED 0.77
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCc3ccccc3C1)CC2
InChIKey: MYQZTWVEKPGPBV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Competitive binding displacement analyses was performed from permanently transfected HEK293 cells expressing human Opioid receptor mu 1
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 361.49, ALogP 2.97, HBA 3, HBD 1, PSA 35.58, QED 0.89