lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)[C@@H]1C2C[C@H](O)[C@H](C[C@H]1c1ccc(C)cc1)N2C
InChIKey: VSTISFQVOXBLDI-PYXZPKTASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]mazindol binding to dopamine transporter of rat striatal membranes.
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 289.38, ALogP 1.71, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): COC(=O)[C@H]1C2C[C@H](O)[C@H](C[C@@H]1c1ccc(C)cc1)N2C
InChIKey: VSTISFQVOXBLDI-HKRBAWELSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]mazindol binding to dopamine transporter of rat striatal membranes.
Measurement: Ki = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 289.38, ALogP 1.71, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): COC(=O)[C@H]1C2C(O)C[C@H](C[C@@H]1c1ccc(C)cc1)N2C
InChIKey: FKFWKGGBTFGKFN-XAOLJHCVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]mazindol binding to dopamine transporter of rat striatal membranes.
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 289.38, ALogP 1.71, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): COc1cc2c3c(n1)C(c1ccccc1)=N[C@@H](NC(=O)c1cccnc1)C(=O)N3CC2
InChIKey: MXUGSITVXIZQHM-NRFANRHFSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.44, ALogP 1.98, HBA 6, HBD 1, PSA 96.78, QED 0.71
Compound (SMILES): COc1ccc(C2(C(=O)O)CCCCC2)cc1[C@H]1O[C@@H](C)[C@H](O)[C@H](O)[C@@H]1O
InChIKey: SANMMVNFDQCBRW-LHERFTEXSA-N
Target: L-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P14151
Assay: Inhibitory activity against L-selectin IgG chimeras binding to sLex coating 96 wells using competitive cell-free ELISA assay was determined.
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 380.44, ALogP 1.52, HBA 6, HBD 4, PSA 116.45, QED 0.63
Compound (SMILES): CON=C(c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cccc3C)CC2)CC1
InChIKey: VCJCJIKWNXQAAJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to C-C chemokine receptor type 5
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 526.52, ALogP 5.82, HBA 4, HBD 0, PSA 45.14, QED 0.36
Compound (SMILES): c1cnc(N2CCC(CNC[C@@H]3COc4ccccc4O3)CC2)nc1
InChIKey: LMMWPOUOKPRTGA-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to the dopamine receptor D2L in rat brain membranes
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 340.43, ALogP 2.12, HBA 6, HBD 1, PSA 59.51, QED 0.9
Compound (SMILES): COc1ccccc1N1CCC(CNC[C@@H]2COc3ccccc3O2)CC1
InChIKey: XYBADQIMVGSILK-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to the dopamine receptor D2L in rat brain membranes
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 368.48, ALogP 3.34, HBA 5, HBD 1, PSA 42.96, QED 0.85
Compound (SMILES): O=C(NO)[C@@]1(NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCCOC1
InChIKey: JJSAEDOMTCNEQL-GOSISDBHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 426.88, ALogP 2.47, HBA 6, HBD 3, PSA 113.96, QED 0.48
Compound (SMILES): O=C(NO)[C@@]1(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)CCCOC1
InChIKey: MRSUSKBPRPSZTK-GOSISDBHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 410.42, ALogP 1.95, HBA 6, HBD 3, PSA 113.96, QED 0.5
Compound (SMILES): Cc1cc2ncn(C/C=C3/c4ccccc4COc4ccc(C(=O)O)cc43)c2cc1C
InChIKey: WZXFXUCKNJCHJG-NKVSQWTQSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity at TXA2/PGH2 receptor by measuring its ability to displace [3H]U-46619 from guinea pig platelets
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 410.47, ALogP 5.38, HBA 4, HBD 1, PSA 64.35, QED 0.49
Compound (SMILES): CCN1CCC[C@H]1CN1Cc2ccc(Cl)cc2C1=O
InChIKey: SHAZWFJAAHPGKJ-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Tested in vitro for inhibition of [3H]spiperone binding to dopamine receptor D2
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 278.78, ALogP 2.78, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: KEDRBXUCOAMDMD-ZKLARUINSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERC0
Assay: Antisecretory potency, affinity for intestinal PYY of rat jejunum by using short circuit current (SCC) method.
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 2004.29
Compound (SMILES): CCOC(=O)CCCCO/N=C(\c1cccnc1)c1cccc(CNS(=O)(=O)c2ccc(Cn3c(C)nc4cnccc43)cc2)c1
InChIKey: RZQCOLFCNMYOQK-RSHGFABKSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of TXB2 production by incubating prostaglandin H2 with human platelet microsomes.
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 640.77, ALogP 5.16, HBA 10, HBD 1, PSA 137.66, QED 0.07
Compound (SMILES): CC[C@H]1CN2C(=O)N(C)c3nc(/C=C/c4ccccc4)n(C)c3C2=N1
InChIKey: RBANSYCEZHILKL-VNDWYCCKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor by displacing [3H]CHA radioligand in rat brain cortical membrane
Measurement: Ki = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 335.41, ALogP 3, HBA 4, HBD 0, PSA 53.73, QED 0.87
Compound (SMILES): CC(=O)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: AIESXMXVDNOKQF-HXUWFJFHSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Binding affinity against Histamine H1 receptor using receptor binding assay in rat brain membranes
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 355.87, ALogP 3.09, HBA 3, HBD 0, PSA 36.44, QED 0.79
Compound (SMILES): CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)=C(O)O1
InChIKey: NZPXPXAGXYTROM-SETSBSEESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of HIV protease
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 602.68, ALogP 7.33, HBA 6, HBD 2, PSA 105.59, QED 0.24
Compound (SMILES): CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)c3ccc(C#N)cn3)c2)=C(O)O1
InChIKey: NBPXCYKNOJWAMV-SUYBVONHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of HIV protease
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 559.69, ALogP 6.18, HBA 7, HBD 2, PSA 129.38, QED 0.29
Compound (SMILES): CCC[C@]1(CCc2ccccc2)CC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)c3ccc(C#N)cn3)c2)=C(O)O1
InChIKey: NBPXCYKNOJWAMV-HVNZXBJASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of HIV protease
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 559.69, ALogP 6.18, HBA 7, HBD 2, PSA 129.38, QED 0.29
Compound (SMILES): CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)=C(O)O1
InChIKey: ZNXLNNNVJQDRJX-PWUYWRBVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease in tandem assay.
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 537.68, ALogP 5.65, HBA 7, HBD 2, PSA 110.52, QED 0.33
Compound (SMILES): COc1ccc([C@@H](NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)Nc2ccccc2)cc1
InChIKey: VSXPKEAEKKFCQL-XZOQPEGZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 485.56, ALogP 2.78, HBA 7, HBD 5, PSA 136.99, QED 0.28
Compound (SMILES): COc1ccc([C@@H](NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(N)=O)cc1
InChIKey: HNCZDIMPROAWAO-DLBZAZTESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells
Measurement: Ki = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 409.46, ALogP 0.62, HBA 7, HBD 5, PSA 150.98, QED 0.38
Compound (SMILES): C[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O
InChIKey: RIRGCFBBHQEQQH-XGFPXAKYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor in rat brain membranes using [3H]CHA as radioligand
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 385.42, ALogP 0.48, HBA 9, HBD 4, PSA 125.55, QED 0.48
Compound (SMILES): C1=C(c2ccccc2)CCN(C[C@H]2CCC=C(c3ccccc3)C2)C1
InChIKey: XBGWTWPYCTZIIE-FQEVSTJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of [3H]spiperone binding to Dopamine D2 receptor in rat striatum.
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 329.49, ALogP 5.66, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3ccncc3)cc2)cc1/C=C\CN(C)C
InChIKey: AAFLHUGZAQQWED-PLNGDYQASA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor in HeLa transfected cell type using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 387.48, ALogP 4.58, HBA 4, HBD 1, PSA 54.46, QED 0.64
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: UCUDNOJSLJRFHC-UBFNLWAXSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 381.07 nM (pChEMBL 6.420000076293945)
Descriptors: MW 784.96, ALogP -2.77, HBA 11, HBD 11, PSA 322.14, QED 0.04
Compound (SMILES): CN1CCN([C@H]2Cn3cccc3Sc3ccc(Cl)cc32)CC1
InChIKey: YQXNPUPTPJOJOV-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Half-maximal inhibition of [3H]ketanserin binding to 5-hydroxytryptamine 2A receptor in rat cerebral cortex homogenate
Measurement: Ki = 1.72 nM (pChEMBL 8.760000228881836)
Descriptors: MW 333.89, ALogP 3.59, HBA 4, HBD 0, PSA 11.41, QED 0.79
Compound (SMILES): CN1CCN([C@@H]2Cn3cccc3Sc3ccccc32)CC1
InChIKey: PUSGNVOFKAPWQM-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Half-maximal inhibition of [3H]ketanserin binding to 5-hydroxytryptamine 2A receptor in rat cerebral cortex homogenate
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 299.44, ALogP 2.94, HBA 4, HBD 0, PSA 11.41, QED 0.8
Compound (SMILES): CN1CCN([C@H]2Cn3cccc3Sc3ccc(F)cc32)CC1
InChIKey: FNXVFVIKVBLUPH-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Half-maximal inhibition of [3H]ketanserin binding to 5-hydroxytryptamine 2A receptor in rat cerebral cortex homogenate
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 317.43, ALogP 3.08, HBA 4, HBD 0, PSA 11.41, QED 0.8
Compound (SMILES): C[C@H](Nc1cc(-c2sc(C3CCN(C)CC3)nc2-c2ccc(F)cc2)ccn1)c1ccccc1
InChIKey: HJEPFPDXSFKWQH-IBGZPJMESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of murine phosphorylated His-Mitogen-activated protein kinase p38 alpha.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 472.63, ALogP 6.99, HBA 5, HBD 1, PSA 41.05, QED 0.33
Compound (SMILES): CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2ccc(OC(C)(C)C)cc2)NC(=O)CNC1=O
InChIKey: GEUTULBNCCZHKU-DDWAFBAVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]- substance P binding to human astrocytoma cells (NK1)
Measurement: Ki = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 772.9, ALogP 0.59, HBA 8, HBD 7, PSA 219.93, QED 0.19
Compound (SMILES): CC1=C(C(C)C)/C(=C/C(C)=C\C=C\C(C)=C\C(=O)O)CCC1
InChIKey: BYHSFJNWVLBCIM-AORJTVFCSA-N
Target: Cellular retinoic acid-binding protein 1 (SINGLE PROTEIN), Gallus gallus
UniProt: P40220
Assay: Inhibition of [3H]ATRA binding to chick skin Cytoplasmic retinoic acid binding protein
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): CC(/C=C1\C=CCCC1)=C\C=C\C(C)=C\C(=O)O
InChIKey: KGGAJOWMYFTOQC-HELAHVATSA-N
Target: Cellular retinoic acid-binding protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P62965
Assay: Inhibition of [3H]ATRA binding to murine Cytoplasmic retinoic acid binding protein (CRABP) type 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 244.33, ALogP 4.19, HBA 1, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): CC1=C(C)/C(=C/C(C)=C\C=C\C(C)=C\C(=O)O)CCC1
InChIKey: RPQYCEYLWVFLBS-ZSGAMZCJSA-N
Target: Cellular retinoic acid-binding protein 1 (SINGLE PROTEIN), Gallus gallus
UniProt: P40220
Assay: Inhibition of [3H]ATRA binding to chick skin Cytoplasmic retinoic acid binding protein
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 272.39, ALogP 4.97, HBA 1, HBD 1, PSA 37.3, QED 0.58
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2cc(OCCC(=O)O)ccn2c1Cc1ccccc1-c1ccccc1
InChIKey: NHAAMMHRYGBJBY-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 470.53, ALogP 4.28, HBA 5, HBD 2, PSA 111.1, QED 0.27
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2cc(OCC(=O)O)ccn2c1Cc1ccccc1-c1ccccc1
InChIKey: JQYRNYCIVCNMAE-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 456.5, ALogP 3.89, HBA 5, HBD 2, PSA 111.1, QED 0.29
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2cc(OCCCC(=O)O)ccn2c1Cc1ccccc1-c1ccccc1
InChIKey: AGTBOLQFGOUEPD-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 484.55, ALogP 4.67, HBA 5, HBD 2, PSA 111.1, QED 0.18
Compound (SMILES): CCCCCCCC[C@H]1C[C@@](CC)(c2ccncc2)C(=O)NC1=O
InChIKey: FMESRHWFJJFVEB-JXFKEZNVSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Cytochrome P450 19A1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 330.47, ALogP 4.14, HBA 3, HBD 1, PSA 59.06, QED 0.55
Compound (SMILES): CC(C)(C)NC(=O)[C@H]1CN(C(=O)Oc2ccccc2)CCN1C[C@@H](O)CNC(=O)[C@@H]1N[C@@H](C(NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C
InChIKey: HMACMNCGIOXMMG-FFKXAUAKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV proteinase
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 802.01, ALogP 2.42, HBA 10, HBD 6, PSA 181.44, QED 0.14
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CCCN1CC(O)CNC(=O)[C@@H]1N[C@@H](C(NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C.O
InChIKey: HTLIOQZTVXOELQ-WISRYYIXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV proteinase
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 666.89, ALogP 1.7, HBA 8, HBD 6, PSA 151.9, QED 0.19
Compound (SMILES): C[C@]1(/C=C/C(N)=O)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
InChIKey: JISMAMQZHUQTJZ-RCRIAUEHSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Compound was tested for inhibition of Escherichia coli AmpC, class C of Beta-lactamase
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 288.28, ALogP -1.77, HBA 5, HBD 2, PSA 134.84, QED 0.47
Compound (SMILES): CC(C)C[C@H](C(=O)NCC#N)c1cccc(-c2ccc3[nH]ccc3c2)c1
InChIKey: HZRCZFGJFFPTAI-FQEVSTJZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In vitro inhibitory activity against human cathepsin K, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 345.45, ALogP 4.6, HBA 2, HBD 2, PSA 68.68, QED 0.64
Compound (SMILES): CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(C)CC3)cc2)c1
InChIKey: YGUVOOUQYJTATD-XMMPIXPASA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In vitro inhibitory activity against human cathepsin K, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 404.56, ALogP 3.87, HBA 4, HBD 1, PSA 59.37, QED 0.71
Compound (SMILES): CC(=O)[C@@H]1CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)CN2CCC[C@H]2C(=O)CN[C@@H](CCCCN)C(=O)CN[C@@H](CC(=O)O)C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: TUEXZDIGHDGDGO-RAZSUPJJSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of human Melanocortin 3 receptor
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1533.8
Compound (SMILES): CC(=O)[C@@H]1CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)CN2CCC[C@H]2C(=O)CN[C@@H](CCCCN)C(=O)CN[C@@H](CC(=O)O)C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: MWAZOIYNZZSBNG-SIZFDBGWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of human Melanocortin 3 receptor
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 1483.74
Compound (SMILES): C=CCCC[C@@H](C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=C)C(=O)NCC(C)C
InChIKey: GNTAPYLRFCZUSK-PRTBYXSSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human renal renin using radioimmunoassay for angiotensin I production
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 669.95, ALogP 6.38, HBA 6, HBD 5, PSA 136.99, QED 0.06
Compound (SMILES): C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC(C)C
InChIKey: KMIWCPRVDHQNGQ-HEPRJOMSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human renal renin using radioimmunoassay for angiotensin I production
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 615.86, ALogP 5.04, HBA 6, HBD 5, PSA 136.99, QED 0.17
Compound (SMILES): C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cn1ccnn1)C(=O)NCC(C)C
InChIKey: WLLJVCVJFOWQFW-PMUGGPHNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human renal renin using radioimmunoassay for angiotensin I production
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 682.91, ALogP 4.32, HBA 9, HBD 5, PSA 167.7, QED 0.15
Compound (SMILES): CS(=O)(=O)c1cccc(CC[C@](N)(C(=O)O)C2C[C@@H]2C(=O)O)c1.O
InChIKey: BJKORSSOJCZBCJ-CIDASEACSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effect on 1S,3R-ACPD-induced inhibition of forskolin stimulated cyclic-AMP in RGT cells expressing human Metabotropic glutamate receptor 2
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 341.38, ALogP 0.53, HBA 5, HBD 3, PSA 134.76, QED 0.66
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C[C@H]1CCCC[C@@H]1NC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JUBPZDPAPFCWGE-XVMCVVITSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: The compound was tested in vitro for inhibition of specific [3H]propionyl-CCK-8 binding to Cholecystokinin type A receptor in rat pancreatic membranes
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 1007.16
Compound (SMILES): Cc1ccc(C(C)C)c(SC2=C(O)O[C@@](CCc3ccccc3)(c3ccccc3)CC2=O)c1
InChIKey: DJOJQYWRKJVVLJ-GDLZYMKVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 458.62, ALogP 7.46, HBA 4, HBD 1, PSA 46.53, QED 0.4
Compound (SMILES): O=C(O)CC[C@H](NC(=O)c1cccc(Cl)c1)C(=O)NCCC12CC3CC(CC(C3)C1)C2
InChIKey: GQTLZKYIRBHVJK-ZDCBYCKXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Concentration required to inhibit by 50% specific binding of [125I](BH)-CCK-8 to cholecystokinin type A receptor in rat pancreatic acini
Measurement: IC50 = 65800 nM (pChEMBL 4.179999828338623)
Descriptors: MW 446.98, ALogP 4.03, HBA 3, HBD 3, PSA 95.5, QED 0.53
Compound (SMILES): O=C(O)CC[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)NN1CCC2(CCCC2)CC1
InChIKey: LULLDEXWZKPRBP-KRWDZBQOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Concentration required to inhibit by 50% specific binding of [125I](BH)-CCK-8 to cholecystokinin type A receptor in rat pancreatic acini
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 456.37, ALogP 3.64, HBA 4, HBD 3, PSA 98.74, QED 0.58
Compound (SMILES): O=C(O)CC[C@H](NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)NN1CCC2(CCCC2)CC1
InChIKey: COZGZMCLUAHPHG-KRWDZBQOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Concentration required to inhibit by 50% specific binding of [125I](BH)-CCK-8 to cholecystokinin type A receptor in rat pancreatic acini
Measurement: IC50 = 38400 nM (pChEMBL 4.420000076293945)
Descriptors: MW 456.37, ALogP 3.64, HBA 4, HBD 3, PSA 98.74, QED 0.58
Compound (SMILES): O=C(O)CC[C@H](NC(=O)c1cccc(Cl)c1)C(=O)NN1CCC2(CCCC2)CC1
InChIKey: KAQJBAYMYGDBBQ-KRWDZBQOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Concentration required to inhibit by 50% specific binding of [125I](BH)-CCK-8 to cholecystokinin type A receptor in rat pancreatic acini
Measurement: IC50 = 40200 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.93, ALogP 2.99, HBA 4, HBD 3, PSA 98.74, QED 0.63
Compound (SMILES): CC(C)(C)CCNC(=O)[C@H](CCC(=O)O)NC(=O)c1cccc(Cl)c1
InChIKey: VUYSXYHJEIPUTG-AWEZNQCLSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I](BH)-CCK-8 binding to cholecystokinin type A receptor in rat pancreatic acini; Inactive
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.86, ALogP 2.86, HBA 3, HBD 3, PSA 95.5, QED 0.66
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H]1CCCCc2cc(OCC3CCCCC3)c(C(N)=O)cc21
InChIKey: PDEMYBVNPCHJGZ-SVBPBHIXSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity against Src SH2 domain in competitive fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 601.64, ALogP 3.85, HBA 6, HBD 5, PSA 177.28, QED 0.19
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H]1CCCOc2cc(OCC3CCCCC3)c(C(N)=O)cc21
InChIKey: ZDJWKTTYZGYBCB-DQEYMECFSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity against Src SH2 domain in competitive fluorescence polarization assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 603.61, ALogP 3.29, HBA 7, HBD 5, PSA 186.51, QED 0.24
Compound (SMILES): CN1c2ccccc2C(c2ccccc2)=NC[C@@H]1CCNC(=O)c1cccs1
InChIKey: PYCHFYLMMMZMSJ-SFHVURJKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity determined against Opioid receptor kappa 1 from a native receptor in guinea pig
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 389.52, ALogP 4.22, HBA 4, HBD 1, PSA 44.7, QED 0.71
Compound (SMILES): CN1c2ccc(Cl)cc2C(c2ccccc2)=NC[C@@H]1CCNC(=O)c1cccs1
InChIKey: JEZGMXQLYTYHBX-SFHVURJKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity determined against Opioid receptor kappa 1 from a native receptor in guinea pig
Measurement: Ki = 4.52 nM (pChEMBL 8.350000381469727)
Descriptors: MW 423.97, ALogP 4.88, HBA 4, HBD 1, PSA 44.7, QED 0.64
Compound (SMILES): CN1c2ccccc2C(c2ccccc2F)=NC[C@@H]1CCNC(=O)c1ccsc1
InChIKey: AVUSYTRJVKZPGP-KRWDZBQOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against opioid receptor kappa 1 from human cloned receptor
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 407.51, ALogP 4.36, HBA 4, HBD 1, PSA 44.7, QED 0.68
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)[C@@](O)(C/C=C\I)c1ccccc1
InChIKey: MMUQVFDMUDOFSH-DQMBVKLJSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity towards Muscarinic acetylcholine receptor M1 using [3H]QNB as radioligand from rat heart tissue
Measurement: Kd = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 427.28, ALogP 2.85, HBA 4, HBD 1, PSA 49.77, QED 0.58
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CSCCSC[C@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: AVKXYIHXPWNSOJ-PNALFYTKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity at kappa opioid receptor in guinea pig brain by [3H]U-69593 displacement.
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 1352.66
Compound (SMILES): CCCSc1nsnc1O[C@@H]1CC2CCN(C2)C1
InChIKey: FYXUELNSLZXGFU-QVDQXJPCSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]oxotremorine-M (Oxo-M) radioligand in rat hippocampus membranes
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 285.44, ALogP 2.51, HBA 6, HBD 0, PSA 38.25, QED 0.78
Compound (SMILES): CC1(C)C2CC[C@]1(CC(=O)N1CCC3(C=Cc4ccccc43)CC1)C(=O)C2
InChIKey: QZKDOLFDPNDPMR-LUTIACGYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 363.5, ALogP 4.36, HBA 2, HBD 0, PSA 37.38, QED 0.78
Compound (SMILES): Cn1c2c(c3ccccc31)CN(C/C=C\CCc1ccccc1)CC2
InChIKey: TZMGYAZWNMOAIK-OQFOIZHKSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Mus musculus
UniProt: P30966
Assay: Binding affinity towards mouse 5-hydroxytryptamine 5A receptor using LSD as radioligand
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 330.48, ALogP 4.73, HBA 2, HBD 0, PSA 8.17, QED 0.61
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@H](CNC(=O)C2=NOC(CCCCNc3ncc[nH]3)C2)C(=O)O)c(C)c1
InChIKey: XSWBDJJHLSCEQS-WHCXFUJUSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation in human platelet rich plasma (PRP)
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 520.61, ALogP 1.61, HBA 8, HBD 5, PSA 174.87, QED 0.25
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)[C@H](N)CCS(C)(=O)=O)C2
InChIKey: SOXQJPCRICFUHO-FFMLRLECSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 565.8, ALogP 2.37, HBA 6, HBD 2, PSA 126.64, QED 0.5
Compound (SMILES): C[C@@H]1CSC(=O)[C@H]2Cc3ccccc3N2C1=O
InChIKey: SUQODBJGRBJMNV-LDYMZIIASA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 247.32, ALogP 1.85, HBA 3, HBD 0, PSA 37.38, QED 0.7
Compound (SMILES): C1CCC(NC2CCCCC2)CC1.COc1ccc2c(c1)C[C@@H](C(=O)O)N2C(=O)[C@H](C)CSC(=O)c1ccccc1
InChIKey: OBIFVMIPASTFNX-WJKBNZMCSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 399.47, ALogP 3.25, HBA 5, HBD 1, PSA 83.91, QED 0.8
Compound (SMILES): C1CCC(NC2CCCCC2)CC1.C[C@H](CSC(=O)c1ccccc1)C(=O)N1c2ccccc2C[C@H]1C(=O)O
InChIKey: FDUNDKKQZVRPOM-YNDBEVAQSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 369.44, ALogP 3.24, HBA 4, HBD 1, PSA 74.68, QED 0.88
Compound (SMILES): C[C@@H](CSC(=O)c1ccccc1)C(=O)N1c2ccccc2C[C@H]1C(=O)O
InChIKey: YTQUHORAJYMUKY-GUYCJALGSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 369.44, ALogP 3.24, HBA 4, HBD 1, PSA 74.68, QED 0.88
Compound (SMILES): CN(C)C[C@@H]1CCCCN1C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: PROCBUWEYFCOPD-ZDUSSCGKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptors in guine pig brain (minus cerebellum).
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 329.27, ALogP 3.48, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCCC[C@@H]1CN1CCCC1
InChIKey: GHCCBWMZKJQGLS-OAHLLOKOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptors in guine pig brain (minus cerebellum).
Measurement: Ki = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 355.31, ALogP 4.01, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): O=C1CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)NC[C@H](Cc2ccccc2)N1
InChIKey: ZJIPAIGGTCLCAE-FMYROPPKSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards Tachykinin receptor 2
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 565.67, ALogP 2.56, HBA 4, HBD 5, PSA 132.19, QED 0.25
Compound (SMILES): c1cc2c(cn1)[C@@H]1N3CCC1(CC3)C2
InChIKey: VDPRNOVYVHJOKQ-NSHDSACASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from Nicotinic acetylcholine receptor alpha4-beta2 in rat forebrain
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 186.26, ALogP 1.77, HBA 2, HBD 0, PSA 16.13, QED 0.61
Compound (SMILES): c1cc2c(cn1)[C@]1(CCCN1)CC2
InChIKey: ZUOIZGUVVOQOLH-NSHDSACASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from Nicotinic acetylcholine receptor alpha4-beta2 in rat forebrain
Measurement: Ki = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 174.25, ALogP 1.61, HBA 2, HBD 1, PSA 24.92, QED 0.65
Compound (SMILES): CN1CCC[C@@]12CCc1ccncc12
InChIKey: SMDHPOLPEFJKFZ-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from Nicotinic acetylcholine receptor alpha4-beta2 in rat forebrain
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 188.27, ALogP 1.95, HBA 2, HBD 0, PSA 16.13, QED 0.62
Compound (SMILES): O=C(O)CCCCO/N=C(\c1cccc(C(F)(F)F)c1)c1ccncn1
InChIKey: GIMOAGBJOBZXRF-XQNSMLJCSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: TXA2 receptor antagonism, measured by the displacement of [3H]SQ29,548 from the PGH-2/TXA-2 receptor on human platelets
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 367.33, ALogP 3.52, HBA 5, HBD 1, PSA 84.67, QED 0.44
Compound (SMILES): CC(C)n1cnc2c(NC(CO)c3ccccc3)nc(N3CCC[C@@H]3CO)nc21
InChIKey: UVDXAWIPPFJUKV-TZHYSIJRSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of cyclin-dependent kinase 1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 396.5, ALogP 2.51, HBA 8, HBD 3, PSA 99.33, QED 0.56
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3)nc(N[C@H](CO)Cc3ccccc3)nc21
InChIKey: DDFMQYRPIBVRHP-FQEVSTJZSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 416.53, ALogP 4.03, HBA 7, HBD 3, PSA 87.89, QED 0.38
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3)nc(N[C@H](CO)c3ccccc3)nc21
InChIKey: DCVFIOLIQYKZMA-LJQANCHMSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 402.5, ALogP 4.16, HBA 7, HBD 3, PSA 87.89, QED 0.41
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3)nc(N3CCC[C@@H]3CO)nc21
InChIKey: AYNMLENGSDFFOL-MRXNPFEDSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 366.47, ALogP 2.98, HBA 7, HBD 2, PSA 79.1, QED 0.7
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3)nc(N[C@@H](C)CO)nc21
InChIKey: PEIHEIMZOKGNHC-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 340.43, ALogP 2.81, HBA 7, HBD 3, PSA 87.89, QED 0.61
Compound (SMILES): N#Cc1c(Br)n([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c2ncnc(N)c12
InChIKey: BDPJWRZJFZYRCG-GTPRZXKGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: antiviral activity in Human immunodeficiency virus-1 as reverse transcriptase activity in culture supernatant
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 372.15, ALogP 0.24, HBA 8, HBD 3, PSA 130.21, QED 0.69
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)[C@H](C)c1c[nH]c2ccccc12
InChIKey: LWLWLSWDXYMACR-QBQLWZAUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Binding affinity towards Cholecystokinin type A receptor was determined in guinea pig pancreatic membranes using [125I]-BH-CCK-8 as radioligand
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 1089.22
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)[C@@H](C)c1c[nH]c2ccccc12
InChIKey: LWLWLSWDXYMACR-ABHUVUBFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Binding affinity towards Cholecystokinin type A receptor was determined in guinea pig pancreatic membranes using [125I]-BH-CCK-8 as radioligand
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 1089.22
Compound (SMILES): CCC(C1=C(O)C2CCCCC2OC1=O)c1cccc(NS(=O)(=O)c2ccc(C#N)cn2)c1
InChIKey: OQUNIFYWRKCRGN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity towards HIV protease was determined
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 467.55, ALogP 4.18, HBA 7, HBD 2, PSA 129.38, QED 0.61
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)NCC[C@H](NC(=O)CCC(=O)O)c1ccccc1
InChIKey: QCVHVATWUZWEJD-MWNROURFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Half-maximal inhibition of specific binding of [125I]bolton hunter CCK-8 to mouse cerebral cortex cholecystokinin type B receptor
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 628.77, ALogP 5.25, HBA 5, HBD 5, PSA 149.62, QED 0.17
Compound (SMILES): CC[C@@H](C)NC1=NS(=O)(=O)c2sc(Cl)cc2N1
InChIKey: KGNPNVWVGXSHJT-RXMQYKEDSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Inhibition of [3H]glibenclamide binding to HEK293 cells co-expressing human Sulfonylurea receptor SUR1 and Inward rectifier K+ channel Kir6.2 at high affinity state with 2 mM MgATP
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 293.8, ALogP 2.26, HBA 5, HBD 2, PSA 70.56, QED 0.88
Compound (SMILES): NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CC(O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N[C@H]1CSc2ccccc2N(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C1=O
InChIKey: MXJQZOZFDCAXRY-SWDVZYMBSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity against human cloned Bradykinin receptor B2 expressed in CHO cells using [3H]-bradykinin as radioligand
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 1228.43
Compound (SMILES): C=C[C@@H](C=O)O[C@@H](C=O)n1cnc2c(N)ncnc21
InChIKey: OLCSAIWMKVBNCC-YUMQZZPRSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition constant against Adenosine deaminase was determined from calf intestinal mucosa
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 261.24, ALogP -0.12, HBA 8, HBD 1, PSA 112.99, QED 0.57
Compound (SMILES): NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CC(O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N[C@@H]1CCc2cccc3c2N(C1=O)[C@@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)O)C3
InChIKey: IZAXWIYFWPIURS-RQEUWDEKSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human cloned Bradykinin receptor B2 expressed in CHO cells by [3H]bradykinin displacement.
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1222.4
Compound (SMILES): N#C/C(=C/c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: UAUCPJKNJJZFOE-LCYFTJDESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Transcriptional potency (EC50) at Human estrogen receptor alpha
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 237.26, ALogP 3.16, HBA 3, HBD 2, PSA 64.25, QED 0.62
Compound (SMILES): Oc1ccc2c3c1OC1[C@@H](OCc4ccc5ccccc5c4)CCC4(O)C(C2)N(CC2CC2)CCC314
InChIKey: ZSXCQUHBSATCCZ-JXZAGIHRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Tested for the binding affinity against the Mu opioid receptor in guinea pig brain using [3H]-DAMGO
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 483.61, ALogP 4.69, HBA 5, HBD 2, PSA 62.16, QED 0.55
Compound (SMILES): Oc1ccc2c3c1OC1[C@@H](OCc4cccc5ccccc45)CCC4(O)C(C2)N(CC2CC2)CCC314
InChIKey: SFXSYZVVJJLJLE-JXZAGIHRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Tested for the binding affinity against the Mu opioid receptor in guinea pig brain using [3H]-DAMGO
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 483.61, ALogP 4.69, HBA 5, HBD 2, PSA 62.16, QED 0.55
Compound (SMILES): Oc1ccc2c3c1OC1[C@@H](OCc4ccc(-c5ccccc5)cc4)CCC4(O)C(C2)N(CC2CC2)CCC314
InChIKey: OZBNFFZIMBTLAB-BEAPVZRPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Tested for the binding affinity against the Mu opioid receptor in guinea pig brain using [3H]-DAMGO
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 509.65, ALogP 5.21, HBA 5, HBD 2, PSA 62.16, QED 0.48
Compound (SMILES): Oc1ccc2c3c1OC1[C@@H](OCc4ccccc4)CCC4(O)C(C2)N(CC2CC2)CCC314
InChIKey: LLYKFTJDMLXUDK-PQYJYHFLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Tested for the binding affinity against the Mu opioid receptor in guinea pig brain using [3H]-DAMGO
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 433.55, ALogP 3.54, HBA 5, HBD 2, PSA 62.16, QED 0.76
Compound (SMILES): Oc1ccc2c3c1OC1[C@@H](OCc4c5ccccc5cc5ccccc45)CCC4(O)C(C2)N(CC2CC2)CCC314
InChIKey: IBSRUZNQVVJFNR-XGTRXYSZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Tested for the binding affinity against the Mu opioid receptor in guinea pig brain using [3H]-DAMGO
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 533.67, ALogP 5.85, HBA 5, HBD 2, PSA 62.16, QED 0.32
Compound (SMILES): CC(=O)O[C@@H]1CCC[C@@]2(C)C1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: WJINZNWBMZDWPK-YBKKEEBTSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase activity in human placental microsomes determined by radiometric assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 330.47, ALogP 4.45, HBA 3, HBD 0, PSA 43.37, QED 0.53
Compound (SMILES): CCCN(CCC)C(=O)/C=C1/c2nc3ccccc3cc2C(=O)N1c1ccc(Cl)cc1
InChIKey: NXVPVFGSKVBDIO-JWGURIENSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against peripheral benzodiazepine receptor( PBR).
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 433.94, ALogP 5.54, HBA 3, HBD 0, PSA 53.51, QED 0.48
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)Nc2ccccc2Cl)N=C(c2ccccc2)c2ccccc21
InChIKey: MJFGMRJCVGUNKW-OAQYLSRUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 418.88, ALogP 4.3, HBA 3, HBD 2, PSA 73.8, QED 0.67
Compound (SMILES): CO[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)Nc1ccccn1)C(C)(C)C
InChIKey: WORSVFBVUCBRIP-VNQPRFMTSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 408.5, ALogP 1.73, HBA 6, HBD 4, PSA 129.65, QED 0.36
Compound (SMILES): O=C1CN2CCOC2(c2ccccc2Cl)c2cc(Cl)ccc2N1
InChIKey: ZIXNZOBDFKSQTC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Discontinuous Radiometric Assay: Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in E. coli. In each case, a discontinuous radiometric assay may be used to monitor the inhibition of progesterone reduction (20-ketosteroid reduction) catalyzed by AKR1C1, the inhibition of Δ4-AD reduction (17-ketosteroid reduction) catalyzed by AKR1C3, and the inhibition of 5α-DHT reduction (3-ketosteroid reduction) catalyzed by AKR1C2 and AKR1C4 (by measuring the formation of 20α-hydroxyprogesterone, testosterone or 3α-androstanediol by radiochromatography). Secondary screens of the compounds of interest include: (a) a full-screen against all nine human recombinant AKR enzymes to ensure there are no-intended off-target effects (in this context AKR1B10 (retinal reductase; SEQ ID NO:5) has been shown to be potently inhibited by N-phenylanthranilates) (Endo et al., 2010, Biol. Pharm. Bull. 33:886-90); (b) a screen against COX-1 and COX-2 to reaffirm that compounds do not act as NSAIDs; and (c) an expanded screen against other nuclear receptors (especially other steroid hormone receptors).
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 349.22, ALogP 3.48, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): C[C@H]1[C@H]2C(=O)c3ccc(O)cc3[C@]1(C)CCN2CC1CC1
InChIKey: HQBZLVPZOGIAIQ-SDDDUWNISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Radioligand Competition Binding Assay: Competition binding experiments were conducted by incubating membrane protein to equilibrium in triplicate in the presence of a fixed concentration of radioligand and increasing concentrations of test compound for evaluation of binding to KOR or single concentration (10 μM) of test compound for evaluation of binding to MOR in 101 μL final volume. Reaction in 50 mM Tris-HCl (pH 7.5), 5 mM MgCl2, 0.05% BSA at room temperature for 1 h with shaking. Following incubations, the membranes were rapidly filtered through GF/B filter plate (presoaked with 0.5% polyethyleneimine), washed five times with cold 50 mM Tris-HCl, pH 7.5, and the bound radioactivity was then measured by liquid scintillation counting. Non-specific binding was measured in the presence of excess ligand; this value was subtracted from the total binding to yield the specific binding at each test concentration.
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 285.39, ALogP 2.97, HBA 3, HBD 1, PSA 40.54, QED 0.91
Compound (SMILES): COC(=O)/C=C/C(=O)OC
InChIKey: LDCRTTXIJACKKU-ONEGZZNKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 144.13, ALogP -0.11, HBA 4, HBD 0, PSA 52.6, QED 0.4
Compound (SMILES): Cl.Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: UUADYKVKJIMIPA-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of recombinant human PKCalpha using myelin basic protein as substrate incubated for 60 mins in presence of 33p-ATP and ATP by microbeta scintillation counter analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 515.62, ALogP 4.93, HBA 6, HBD 1, PSA 72.16, QED 0.34
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: AUFUWRKPQLGTGF-FMKGYKFTSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.31, ALogP -1.14, HBA 10, HBD 1, PSA 142.99, QED 0.5