lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC(CCN1CCN(c2cccc3c2OCCO3)CC1)c1csc2ccc(F)cc12
InChIKey: HHHBXYJMJDRSJI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of (+)-8-OH-DPAT stimulated [35S]GTP-gamma-S, binding to 5-hydroxytryptamine 1A receptor in hippocampal membranes
Measurement: IC50 = 31.16 nM (pChEMBL 7.510000228881836)
Descriptors: MW 428.53, ALogP 4.06, HBA 6, HBD 1, PSA 45.17, QED 0.66
Compound (SMILES): OC(CCN1CCN(c2cccc3[nH]ccc23)CC1)c1csc2ccc(F)cc12
InChIKey: GWCXMTRMKIIFDL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of (+)-8-OH-DPAT stimulated [35S]GTP-gamma-S, binding to 5-hydroxytryptamine 1A receptor in hippocampal membranes
Measurement: IC50 = 16.12 nM (pChEMBL 7.789999961853027)
Descriptors: MW 409.53, ALogP 4.77, HBA 4, HBD 2, PSA 42.5, QED 0.5
Compound (SMILES): CCN(c1ncccc1CC(C)C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: GSMFRJRLFKAMMB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Reverse transcriptase (Y181C) using poly(rA)600:oligo(dT)10 as template primer.
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 497.67, ALogP 4.26, HBA 5, HBD 2, PSA 98.4, QED 0.48
Compound (SMILES): O=C(Nc1c(F)cccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1cc(Cl)ccn1
InChIKey: PYDCBYWMWBYISI-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Mus musculus
UniProt: Q9ET01
Assay: Inhibitory activity against mouse liver glycogen phosphorylase
Measurement: IC50 < 9 nM (pChEMBL 8.045999526977539)
Descriptors: MW 430.77, ALogP 4.32, HBA 5, HBD 3, PSA 125.82, QED 0.53
Compound (SMILES): CC(C)C(=O)N1CCC(C(=O)NC(C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C)[C@@H](C)c2c[nH]c3ccccc23)CC1
InChIKey: VZSXZFYCTCSIIL-HNJDVHBFSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity to hsst5 was determined
Measurement: Ki = 2858 nM (pChEMBL 5.539999961853027)
Descriptors: MW 583.77, ALogP 3.61, HBA 6, HBD 4, PSA 146.62, QED 0.22
Compound (SMILES): CC(C)Cc1cccnc1N(C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: JKPIHCSBJFLPKX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Reverse transcriptase (Y181C) using poly(rA)600:oligo(dT)10 as template primer.
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 483.64, ALogP 3.87, HBA 5, HBD 2, PSA 98.4, QED 0.53
Compound (SMILES): O=C(Nc1c(F)cccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1cccc([N+](=O)[O-])c1
InChIKey: XKPFJBJRMRYLPA-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Mus musculus
UniProt: Q9ET01
Assay: Inhibitory activity against mouse liver glycogen phosphorylase
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 440.34, ALogP 4.17, HBA 6, HBD 3, PSA 156.07, QED 0.36
Compound (SMILES): C[C@@H](c1c[nH]c2ccccc12)C(NC(=O)C1CCN(C(=O)c2ccccc2)CC1)C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C
InChIKey: SSIFKGIALREMAH-REVIUNNWSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity to hsst5 was determined
Measurement: Ki = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 617.79, ALogP 4.26, HBA 6, HBD 4, PSA 146.62, QED 0.18
Compound (SMILES): CCN(c1ncccc1COC)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: CACRBZIDSIEGGV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Reverse transcriptase (Y181C) using poly(rA)600:oligo(dT)10 as template primer.
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 485.61, ALogP 3.21, HBA 6, HBD 2, PSA 107.63, QED 0.51
Compound (SMILES): OC(CCN1CCN(c2cccc3c2OCCCO3)CC1)c1csc2ccc(F)cc12
InChIKey: RVCCCACLJWVHEM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of (+)-8-OH-DPAT stimulated [35S]GTP-gamma-S, binding to 5-hydroxytryptamine 1A receptor in hippocampal membranes
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 442.56, ALogP 4.45, HBA 6, HBD 1, PSA 45.17, QED 0.63
Compound (SMILES): OC(CCN1CCN(c2cccc3ccccc23)CC1)c1csc2ccccc12
InChIKey: SSPZTQRQPYEDFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at 5HT1A
Measurement: Ki = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 402.56, ALogP 5.3, HBA 4, HBD 1, PSA 26.71, QED 0.49
Compound (SMILES): OC(CCN1CCN(c2cnc3ccccc3c2)CC1)c1csc2ccccc12
InChIKey: FFDJMJKKWSECNE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at 5HT1A
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 403.55, ALogP 4.7, HBA 5, HBD 1, PSA 39.6, QED 0.52
Compound (SMILES): OC(CCN1CCN(c2cccc3cccnc23)CC1)c1csc2ccc(F)cc12
InChIKey: HOSAPRPVTWOIOP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at 5HT1A
Measurement: Ki = 2.692 nM (pChEMBL 8.569999694824219)
Descriptors: MW 421.54, ALogP 4.83, HBA 5, HBD 1, PSA 39.6, QED 0.5
Compound (SMILES): CCc1cccnc1N(C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: XGLHQQJIAXWDRG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Reverse transcriptase (Y181C) using poly(rA)600:oligo(dT)10 as template primer.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 455.58, ALogP 3.24, HBA 5, HBD 2, PSA 98.4, QED 0.59
Compound (SMILES): CP(=O)(O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2ccccc2)[C@H](O)C[C@@H]1O
InChIKey: RXTAVSNCEWWPED-LUQOTIDNSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: In vitro binding at EP2 human prostaglandin receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.47, ALogP 2.97, HBA 5, HBD 4, PSA 107.22, QED 0.25
Compound (SMILES): CCOc1ccc(F)c(C2CC2NC(=O)Nc2ccc(C#N)cn2)c1Cl
InChIKey: CBDHDNQKYMVBTK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: HIV-1 reverse transcriptase inhibitory activity against Cys181 mutant using (poly)rC600*(oligo)dGT as template primer.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 374.8, ALogP 3.82, HBA 4, HBD 2, PSA 87.04, QED 0.83
Compound (SMILES): COc1c(C(C)=O)ccc(F)c1CCNC(=O)Nc1ccc(Cl)cn1
InChIKey: CZVZTRQYAQOLCN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: HIV-1 reverse transcriptase inhibitory activity against Cys181 mutant using (poly)rC600*(oligo)dGT as template primer.
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 365.79, ALogP 3.45, HBA 4, HBD 2, PSA 80.32, QED 0.77
Compound (SMILES): CCOc1ccc(Cl)c(C2CC2NC(=O)Nc2cc(Cl)cnn2)c1F
InChIKey: UKROUTQOUAGVLP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: HIV-1 reverse transcriptase inhibitory activity against Cys181 mutant using (poly)rC600*(oligo)dGT as template primer.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 385.23, ALogP 4, HBA 4, HBD 2, PSA 76.14, QED 0.82
Compound (SMILES): CCOc1ccc(Cl)c(C2CC2NC(=O)Nc2ccc(Cl)cn2)c1F
InChIKey: GQMFTUBBCVWGHH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: HIV-1 reverse transcriptase inhibitory activity against Cys181 mutant using (poly)rC600*(oligo)dGT as template primer.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 384.24, ALogP 4.6, HBA 3, HBD 2, PSA 63.25, QED 0.79
Compound (SMILES): CCOc1ccc(F)c(C2CC2NC(=O)Nc2ccc(Cl)cn2)c1F
InChIKey: QLRFOQAJDSEUSU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: HIV-1 reverse transcriptase inhibitory activity against Cys181 mutant using (poly)rC600*(oligo)dGT as template primer.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 367.78, ALogP 4.09, HBA 3, HBD 2, PSA 63.25, QED 0.84
Compound (SMILES): O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ncccc2N1
InChIKey: NTSBZVCEIVPKBJ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 328.17, ALogP 3.49, HBA 2, HBD 2, PSA 57.78, QED 0.66
Compound (SMILES): O=C1Cc2c([nH]c3ccc(Br)cc23)-c2cccnc2N1
InChIKey: YZVVOFLCHCBTMZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 328.17, ALogP 3.49, HBA 2, HBD 2, PSA 57.78, QED 0.66
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIKey: JVBMLUUKYDVROE-OBXRUURASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV protease enzyme.(by Dixon analysis)
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 616.72, ALogP 1.2, HBA 7, HBD 5, PSA 183.82, QED 0.21
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCC[PH](=O)O)[C@@H](O)C[C@H]1O
InChIKey: AVGLHCULUVOTRL-LYDKCQJDSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: In vitro binding at EP2 human prostaglandin receptor using [3H]PGE-2 as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.46, ALogP 3.04, HBA 4, HBD 4, PSA 97.99, QED 0.24
Compound (SMILES): C[N+]1(C)CCN(c2ccccc2)CC1
InChIKey: MKGIQRNAGSSHRV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Effective concentration against Nicotinic acetylcholine receptor alpha 7 expressed in xenopus oocytes
Measurement: EC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 191.3, ALogP 1.58, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): CC(=O)c1ccc(F)c(C2CC2NC(=O)Nc2ccc(C#N)cn2)c1O
InChIKey: MNZXPIGNPIOMFO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: HIV-1 reverse transcriptase inhibitory activity against Cys181 mutant using (poly)rC600*(oligo)dGT as template primer.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 354.34, ALogP 2.68, HBA 5, HBD 3, PSA 115.11, QED 0.73
Compound (SMILES): CCC(=O)c1ccc(F)c(C2CC2NC(=O)Nc2ccc(C#N)cn2)c1O
InChIKey: NKPHEWJJTGPRSL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: HIV-1 reverse transcriptase inhibitory activity against Cys181 mutant using (poly)rC600*(oligo)dGT as template primer.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 368.37, ALogP 3.07, HBA 5, HBD 3, PSA 115.11, QED 0.7
Compound (SMILES): O=C(O)CC(CP(=O)(O)O)C(=O)O
InChIKey: XOQVDBCNWPUEPS-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70627
Assay: Inhibitory concentration against rat brain NAALADase (Folate hydrolase)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 212.09, ALogP -0.66, HBA 3, HBD 4, PSA 132.13, QED 0.44
Compound (SMILES): CCOc1ccc(F)c(C2CC2NC(=O)Nc2cc(Cl)cnn2)c1Cl
InChIKey: FHEMHONHOPZATF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: HIV-1 reverse transcriptase inhibitory activity against Cys181 mutant using (poly)rC600*(oligo)dGT as template primer.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 385.23, ALogP 4, HBA 4, HBD 2, PSA 76.14, QED 0.82
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3ccc(Cl)s3)cc21
InChIKey: ZPKGIIOSPYKWAY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Human progesterone receptor (hPR) agonist activity in T47D human breast cancer cell line
Measurement: EC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 289.83, ALogP 5.68, HBA 2, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3cc(Br)cs3)cc21
InChIKey: QRGCGNOXVSPDPZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor (hPR) in a competitive binding assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 334.28, ALogP 5.79, HBA 2, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): CCC(=O)c1ccc(F)c(C2CC2NC(=O)Nc2ccc(Cl)cn2)c1O
InChIKey: LSOMQLHUCGDDFP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: HIV-1 reverse transcriptase inhibitory activity against Cys181 mutant using (poly)rC600*(oligo)dGT as template primer.
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 377.8, ALogP 3.85, HBA 4, HBD 3, PSA 91.32, QED 0.69
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)NC1CC1c1c(F)ccc(O)c1Cl
InChIKey: NTNATEYJPONKDY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: HIV-1 reverse transcriptase inhibitory activity against Cys181 mutant using (poly)rC600*(oligo)dGT as template primer.
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 356.18, ALogP 3.91, HBA 3, HBD 3, PSA 74.25, QED 0.78
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3ccc(Br)s3)cc21
InChIKey: UCFWDQPOUVOHQR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against human progesterone receptor (hPR) in T47D human breast cancer cell line
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 334.28, ALogP 5.79, HBA 2, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3sccc3C)cc21
InChIKey: KDEPJXRAESNIQG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against human progesterone receptor (hPR) in T47D human breast cancer cell line
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 269.41, ALogP 5.33, HBA 2, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3c(C)sc(C#N)c3C)cc21
InChIKey: PPWIAXBZZBHOPE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Human progesterone receptor (hPR) agonist activity in T47D human breast cancer cell line
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 308.45, ALogP 5.51, HBA 3, HBD 1, PSA 35.82, QED 0.75
Compound (SMILES): COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1
InChIKey: WUADCCWRTIWANL-UHFFFAOYSA-N
Target: Carbonyl reductase [NADPH] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16152
Assay: Binding affinity to human recombinant carbonyl reductase 1 expressed in Escherichia coli assessed as NADPH oxidation using isatin as substrate
Measurement: Ki = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3csc(C=O)c3)cc21
InChIKey: FWWISRCNTSLLKK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against human progesterone receptor (hPR) in T47D human breast cancer cell line
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 283.4, ALogP 4.84, HBA 3, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): CN(CCCCCCCCN(C)C(=O)CCCCCNCCCCC(=O)N1c2ccccc2C(=O)Nc2cccnc21)C(=O)CCCCCN
InChIKey: HUAYFBQUMUPHRC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for rat cortex Muscarinic acetylcholine receptor M1
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 691.96, ALogP 6.41, HBA 7, HBD 3, PSA 140.97, QED 0.1
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2ccccc2)[C@H](O)C[C@@H]1O
InChIKey: FAPQZCFUFGJPFI-UEAHRUCRSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Functional activity in RAT-1 cells, transiently transfected with human prostaglandin EP3 receptor
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 390.48, ALogP 2.54, HBA 5, HBD 4, PSA 107.22, QED 0.34
Compound (SMILES): CO[C@@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@@]23C1
InChIKey: ALSKYCOJJPXPFS-CZUORRHYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Compound was evaluated for functional potencies and efficacies at human Nicotinic acetylcholine receptor alpha7
Measurement: EC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 275.35, ALogP 1.81, HBA 4, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): C[C@@H]1C(OC(=O)Cc2ccncc2)CC2CC1C2(C)C
InChIKey: FYHFPSGWNXSFBI-WXPVAWKNSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Tested for inhibition of human placental Cytochrome P450 19A1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 273.38, ALogP 3.24, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3csc(C#N)c3)cc21
InChIKey: QASVQWYKHBDCLY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor (hPR) in a competitive binding assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 280.4, ALogP 4.89, HBA 3, HBD 1, PSA 35.82, QED 0.81
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3cc(C#N)sc3C)cc21
InChIKey: IUQFERNLYKKFJP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Human progesterone receptor (hPR) agonist activity in T47D human breast cancer cell line
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 294.42, ALogP 5.2, HBA 3, HBD 1, PSA 35.82, QED 0.78
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3ccsc3C#N)cc21
InChIKey: LSXYXTJXSSHPEZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against human progesterone receptor (hPR) in T47D human breast cancer cell line
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 280.4, ALogP 4.89, HBA 3, HBD 1, PSA 35.82, QED 0.81
Compound (SMILES): CC(C(=O)OC1CC2CC([C@@H]1C)C2(C)C)c1ccncc1
InChIKey: LCPONYRJSJHDHY-LHPYZWBGSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Tested for inhibition of human placental Cytochrome P450 19A1
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 287.4, ALogP 3.8, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CCC(C(=O)OC1CC2CC([C@@H]1C)C2(C)C)c1ccncc1
InChIKey: BYOHYUJKKANCJA-NICGVCSZSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Tested for inhibition of human placental Cytochrome P450 19A1
Measurement: IC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 301.43, ALogP 4.19, HBA 3, HBD 0, PSA 39.19, QED 0.78
Compound (SMILES): CN(CCCCCCCCN(C)C(=O)CCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)C(=O)CCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: UDULQKDYBPGEMG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for rat cortex Muscarinic acetylcholine receptor M1
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1152.37
Compound (SMILES): C[C@@H]1CCC2C(C)(C)C3CC21CC[C@@]3(C)OC(=O)Cc1ccncc1
InChIKey: DPHKDPSHQYZTCI-NAYOJDKUSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Tested for inhibition of human placental Cytochrome P450 19A1
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 341.5, ALogP 4.8, HBA 3, HBD 0, PSA 39.19, QED 0.74
Compound (SMILES): O=C(O)CCC(CP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O
InChIKey: SGRJLTOOQLQDRH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Agonist potency against cloned Metabotropic glutamate receptor 3
Measurement: EC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 354.25, ALogP 0.39, HBA 5, HBD 5, PSA 186.5, QED 0.31
Compound (SMILES): COC(=O)N[C@]1(C(N)=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: ZQTAMPRAONLFQI-FMTWGGRWSA-N
Target: Glycogen phosphorylase, brain form (SINGLE PROTEIN), Homo sapiens
UniProt: P11216
Assay: Inhibition of rabbit glycogen phosphorylase B enzyme
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 280.23, ALogP -4, HBA 8, HBD 6, PSA 171.57, QED 0.3
Compound (SMILES): COc1ccc(/C=C/C(=O)OCCc2ccccc2)cc1OC
InChIKey: OHBFHJOQNCVEOU-PKNBQFBNSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of TTR V30M mutant (unknown origin) expressed in Escherichia coli assessed as inhibition of amyloid fibril formation by fluorescence assay
Measurement: EC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 312.36, ALogP 3.5, HBA 4, HBD 0, PSA 44.76, QED 0.58
Compound (SMILES): COc1cc(/C=C/C(=O)OCCc2ccccc2)ccc1O
InChIKey: CZQNYPBIOHVQQN-CSKARUKUSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of TTR V30M mutant (unknown origin) expressed in Escherichia coli assessed as inhibition of amyloid fibril formation by fluorescence assay
Measurement: EC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 298.34, ALogP 3.2, HBA 4, HBD 1, PSA 55.76, QED 0.66
Compound (SMILES): CC1(C)Nc2ccc(-c3csc(C#N)c3)cc2C(C)(C)C1=O
InChIKey: ZWGPOLYPUOBDPY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor (hPR) in a competitive binding assay
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 310.42, ALogP 4.34, HBA 4, HBD 1, PSA 52.89, QED 0.85
Compound (SMILES): Cc1cc(C#N)sc1-c1ccc2c(c1)C(C)CC(C)(C)N2
InChIKey: RSVKCRGCARHPAC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor (hPR) in a competitive binding assay
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 296.44, ALogP 5.29, HBA 3, HBD 1, PSA 35.82, QED 0.78
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3sc(C#N)cc3C)cc21
InChIKey: CJZROCCAPJVVQO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Human progesterone receptor (hPR) agonist activity in T47D human breast cancer cell line
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 294.42, ALogP 5.2, HBA 3, HBD 1, PSA 35.82, QED 0.78
Compound (SMILES): CC(N)Cc1c[nH]c2ccc3c(c12)CCCO3
InChIKey: VVHJUSGIUWQPIT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro inhibitory constant against [125I]DOI binding to 5-hydroxytryptamine 2A receptor in rat cerebral cortex
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 230.31, ALogP 2.38, HBA 2, HBD 2, PSA 51.04, QED 0.83
Compound (SMILES): C[C@H](N)Cc1c[nH]c2ccc3c(c12)CCCO3
InChIKey: VVHJUSGIUWQPIT-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro inhibition of [125I]DOI binding to 5-hydroxytryptamine 2A receptor in rat cerebral cortex
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 230.31, ALogP 2.38, HBA 2, HBD 2, PSA 51.04, QED 0.83
Compound (SMILES): C[C@@H](N)Cc1c[nH]c2ccc3c(c12)CCCO3
InChIKey: VVHJUSGIUWQPIT-SECBINFHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro inhibition of [125I]DOI binding to 5-hydroxytryptamine 2A receptor in rat cerebral cortex
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 230.31, ALogP 2.38, HBA 2, HBD 2, PSA 51.04, QED 0.83
Compound (SMILES): O=C(Cc1cccnc1)OC12CC3CC(CC(C3)C1)C2
InChIKey: VTQPRCUJWNYUGC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Tested for inhibition of human placental Cytochrome P450 19A1
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 271.36, ALogP 3.14, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3cc(Br)c(C#N)s3)cc21
InChIKey: SVRCGCJRDDIWFL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against human progesterone receptor (hPR) in T47D human breast cancer cell line
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 359.29, ALogP 5.66, HBA 3, HBD 1, PSA 35.82, QED 0.71
Compound (SMILES): CC(C(=O)OC12CC3CC(CC(C3)C1)C2)c1cccnc1
InChIKey: BYONNYNHGZKZBP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Tested for inhibition of human placental Cytochrome P450 19A1
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 285.39, ALogP 3.7, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): C[C@@H]1C(OC(=O)C(C)(C)c2cccnc2)CC2CC1C2(C)C
InChIKey: OGLBWWJBMOOWAU-SFLNLBOUSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Tested for inhibition of human placental Cytochrome P450 19A1
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 301.43, ALogP 3.97, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): COc1ccccc1CNCCCCCC(=O)NCCCCCCCCNC(=O)CCCCCNCc1ccccc1OC
InChIKey: MMJRYNURNQIZRV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonistic potency against Muscarinic acetylcholine receptor M2
Measurement: Kd = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 610.88, ALogP 6.28, HBA 6, HBD 4, PSA 100.72, QED 0.09
Compound (SMILES): CC1(C)CCC(C)(C)c2nc(-c3cc(-c4ccc(C(=O)O)cc4)co3)cnc21
InChIKey: QSMDIKOFXUXFOR-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity for Retinoic Acid Receptor gamma (RAR gamma)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 376.46, ALogP 5.45, HBA 4, HBD 1, PSA 76.22, QED 0.66
Compound (SMILES): CC1(C)CCC(C)(C)c2nc(-c3ccc(-c4ccc(C(=O)O)cc4)s3)cnc21
InChIKey: STVFKJANDZRTDF-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity for Retinoic Acid Receptor gamma (RAR gamma)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 392.52, ALogP 5.92, HBA 4, HBD 1, PSA 63.08, QED 0.6
Compound (SMILES): C/C(=C\Cc1c(O)c(C)c2c(c1O)C(=O)OC2)CCC(=O)O
InChIKey: MHSRNZSBNXFMLF-FPYGCLRLSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH1 expressed in Escherichia coli strain BL21(DE3) after 60 mins
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 306.31, ALogP 2.43, HBA 5, HBD 3, PSA 104.06, QED 0.57
Compound (SMILES): CC(N)Cc1cn(C)c2ccc3c(c12)CCCO3
InChIKey: HPEOSNKVEAJRAK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro inhibitory constant against [125I]DOI binding to 5-hydroxytryptamine 2A receptor in rat cerebral cortex
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 244.34, ALogP 2.39, HBA 3, HBD 1, PSA 40.18, QED 0.88
Compound (SMILES): C[C@@H]1C(OC(=O)Cc2cccnc2)CC2CC1C2(C)C
InChIKey: GTRPAJWFXOHLDS-WXPVAWKNSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Tested for inhibition of human placental Cytochrome P450 19A1
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 273.38, ALogP 3.24, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CCCC(NC(=O)c1ccccc1)C(C)(C)C(=O)OC(=O)C(C)(C)C(CCC)NC(=O)c1ccccc1
InChIKey: HPGZOBMWVCIJEN-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human leukocyte cathepsin G (h-CG)
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 508.66, ALogP 5.31, HBA 5, HBD 2, PSA 101.57, QED 0.3
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)ccc21
InChIKey: HQIJOUHEHNIFNR-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity for Retinoic acid receptor gamma
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 373.5, ALogP 6.4, HBA 1, HBD 2, PSA 53.09, QED 0.56
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3ccc(I)cc23)[nH]c2ccccc12
InChIKey: WCCYEJYTLNWYCC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 activator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15078
Assay: Inhibition of Cdk5
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 403.18, ALogP 5.02, HBA 3, HBD 3, PSA 81.24, QED 0.32
Compound (SMILES): CC(C)(CNC(=O)c1ccccc1)C(=O)OC(=O)C(C)(C)CNC(=O)c1ccccc1
InChIKey: HTMCLXGHJGHVGZ-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human leukocyte cathepsin G (h-CG)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 424.5, ALogP 2.97, HBA 5, HBD 2, PSA 101.57, QED 0.5
Compound (SMILES): CCCCCC(NC(=O)CCC)C(C)(C)C(=O)OC(=O)C(C)(C)C(CCCCC)NC(=O)CCC
InChIKey: NMRBYFIBVCAQJV-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human leukocyte cathepsin G (h-CG)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 496.73, ALogP 5.84, HBA 5, HBD 2, PSA 101.57, QED 0.14
Compound (SMILES): CCCCC(NC(=O)c1ccccc1)C(C)(C)C(=O)OC(=O)C(C)(C)C(CCCC)NC(=O)c1ccccc1
InChIKey: FNQYNLSBEYGVCO-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human leukocyte cathepsin G (h-CG)
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 536.71, ALogP 6.09, HBA 5, HBD 2, PSA 101.57, QED 0.22
Compound (SMILES): CC1(C)CCC(C)(C)c2nc(-c3ccc(-c4ccc(C(=O)O)cc4)o3)cnc21
InChIKey: SVBKIYBFKGTMJL-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity for Retinoic Acid Receptor gamma (RAR gamma)
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 376.46, ALogP 5.45, HBA 4, HBD 1, PSA 76.22, QED 0.66
Compound (SMILES): CCC(CC)(C(=O)OC1CC2CC([C@@H]1C)C2(C)C)c1ccncc1
InChIKey: MLHLEBGVBKWUDV-BMWKDGKBSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Tested for inhibition of human placental Cytochrome P450 19A1
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 329.48, ALogP 4.75, HBA 3, HBD 0, PSA 39.19, QED 0.73
Compound (SMILES): C[C@@H]1C(OC(=O)C(C)(C)c2ccncc2)CC2CC1C2(C)C
InChIKey: DTHXYOOKKNMAKX-SFLNLBOUSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Tested for inhibition of human placental Cytochrome P450 19A1
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 301.43, ALogP 3.97, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): C[C@@H]1CCC2C(C)(C)C3CC21CC[C@@]3(C)OC(=O)C(C)(C)c1cccnc1
InChIKey: QJVGPUYCCNEQKK-CLMAYEFCSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Tested for inhibition of human placental Cytochrome P450 19A1
Measurement: IC50 = 80500 nM (pChEMBL 4.090000152587891)
Descriptors: MW 369.55, ALogP 5.53, HBA 3, HBD 0, PSA 39.19, QED 0.66
Compound (SMILES): CC1(NC2=NS(=O)(=O)c3sc(Cl)cc3N2)CC1
InChIKey: KYSFUHHFTIGRJN-UHFFFAOYSA-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 = 320 nM (pChEMBL 6.5)
Descriptors: MW 291.79, ALogP 2.01, HBA 5, HBD 2, PSA 70.56, QED 0.83
Compound (SMILES): CC1(C)CCC(C)(C)c2nc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)cnc21
InChIKey: RREMNJZTZUKGKQ-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity for Retinoic acid receptor gamma
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 375.47, ALogP 5.19, HBA 3, HBD 2, PSA 78.87, QED 0.66
Compound (SMILES): CN(CCCCCCN)CCCCCCCCN(C)CCCCCCNCCCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: SZPRVUSSTLSOHX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for rat cortex Muscarinic acetylcholine receptor M1
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 649.97, ALogP 6.97, HBA 7, HBD 3, PSA 106.83, QED 0.09
Compound (SMILES): COc1ccccc1CNCCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCNCc1ccccc1OC
InChIKey: LNYHYEQQDYJOII-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonistic potency against Muscarinic acetylcholine receptor M2
Measurement: Kd = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 638.94, ALogP 6.96, HBA 6, HBD 2, PSA 83.14, QED 0.1
Compound (SMILES): CC(C)(C(=O)OC12CC3CC(CC(C3)C1)C2)c1cccnc1
InChIKey: UCAOECOTTLTKLR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Tested for inhibition of human placental Cytochrome P450 19A1
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 299.41, ALogP 3.87, HBA 3, HBD 0, PSA 39.19, QED 0.8
Compound (SMILES): CCCC(=O)NC(CCc1ccccc1)C(C)(C)C(=O)OC(=O)C(C)(C)C(CCc1ccccc1)NC(=O)CCC
InChIKey: DGAACZPYHKOXDE-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human leukocyte cathepsin G (h-CG)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 564.77, ALogP 5.94, HBA 5, HBD 2, PSA 101.57, QED 0.19
Compound (SMILES): CCC[C@]12c3c4ccc(OC)c3O[C@@]1(C)C(=O)C=C[C@@]2(OCCCc1ccccc1)C(NC)C4
InChIKey: JIZBEENYXGKATF-PCYNRASCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Binding affinity against Opioid receptor kappa 1 isolated from rat brain membrane was determined using [3H]U-69593 as radioligand
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 461.6, ALogP 4.56, HBA 5, HBD 1, PSA 56.79, QED 0.56
Compound (SMILES): CCC(NC(=O)c1ccccc1)C(C)(C)C(=O)OC(=O)C(C)(C)C(CC)NC(=O)c1ccccc1
InChIKey: CEAQLKDYOYEPQY-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human leukocyte cathepsin G (h-CG)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 480.61, ALogP 4.53, HBA 5, HBD 2, PSA 101.57, QED 0.38
Compound (SMILES): CCC[C@@]12c3c(ccc(OC)c3OC)CC(NC)[C@]1(OCCCc1ccccc1)C=CC(=O)[C@H]2C
InChIKey: FMSQTVFOKMCRNQ-ZMXNWCQNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Binding affinity against Opioid receptor kappa 1 isolated from rat brain membrane was determined using [3H]U-69593 as radioligand
Measurement: Ki = 2.26 nM (pChEMBL 8.649999618530273)
Descriptors: MW 477.65, ALogP 5.05, HBA 5, HBD 1, PSA 56.79, QED 0.49
Compound (SMILES): CCC[C@]12c3c4ccc(OC)c3O[C@@]1(C)C(=O)CC[C@@]2(OC)C(NC)C4
InChIKey: OYIKPBIRVBYLLZ-SSMLKLAUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Binding affinity against Opioid receptor kappa 1 isolated from rat brain membrane was determined using [3H]U-69593 as radioligand
Measurement: Ki = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 359.47, ALogP 2.78, HBA 5, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): CC(C)(C(=O)OC(=O)C(C)(C)C(NC(=O)c1ccc(C#N)cc1)c1ccccc1Cl)C(NC(=O)c1ccc(C#N)cc1)c1ccccc1Cl
InChIKey: GCAVMNHOWDAVHA-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human leukocyte cathepsin G (h-CG)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 695.6, ALogP 7.5, HBA 7, HBD 2, PSA 149.15, QED 0.13
Compound (SMILES): CN1C(=O)c2ccccc2S1(=O)=O
InChIKey: DDIIAJRLFATEEE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 197.22, ALogP 0.46, HBA 3, HBD 0, PSA 54.45, QED 0.61
Compound (SMILES): O=C(Nc1ccccc1)c1cnc(Cl)nc1C(F)(F)F
InChIKey: JLOWJSCEKDRUFL-UHFFFAOYSA-N
Target: Cyclic AMP-dependent transcription factor ATF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18846
Assay: In vitro inhibitory activity against human Jurkat T-Cells stably transfected with activating transcription factor 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.65, ALogP 3.4, HBA 3, HBD 1, PSA 54.88, QED 0.86
Compound (SMILES): CC(C)(C(=O)OC(=O)C(C)(C)C(NC(=O)c1ccc(C#N)cc1)c1ccccc1)C(NC(=O)c1ccc(C#N)cc1)c1ccccc1
InChIKey: CNSJDSROLZSDCN-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human leukocyte cathepsin G (h-CG)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 626.71, ALogP 6.19, HBA 7, HBD 2, PSA 149.15, QED 0.16
Compound (SMILES): Cc1ccccc1C(NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)OC(=O)C(C)(C)C(NC(=O)c1ccc(C#N)cc1)c1ccccc1C
InChIKey: BFPDTPAHEKIKHN-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human leukocyte cathepsin G (h-CG)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 654.77, ALogP 6.81, HBA 7, HBD 2, PSA 149.15, QED 0.14
Compound (SMILES): CCC[C@H](C)C1C[C@@]23C=C[C@]1(OC)[C@@H]1Oc4cccc5c4[C@@]12CCN(C)[C@@H]3C5
InChIKey: ZWGNEGKIHHCRAQ-XMFPHNBZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Binding affinity against Opioid receptor kappa 1 isolated from rat brain membrane was determined using [3H]U-69593 as radioligand
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 379.54, ALogP 4.34, HBA 3, HBD 0, PSA 21.7, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCc1ccccc1
InChIKey: WWVKQTNONPWVEL-VQHVLOKHSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant N-terminus His6-tagged AKR1B1 expressed in Escherichia coli BL21 DE3 assessed as pyridine-3-aldehyde reduction by spectrometric analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 270.28, ALogP 2.85, HBA 4, HBD 2, PSA 66.76, QED 0.51
Compound (SMILES): CC(C)(C(=O)OC(=O)C(C)(C)C(CCc1ccccc1)NC(=O)c1ccccc1)C(CCc1ccccc1)NC(=O)c1ccccc1
InChIKey: AZTARPFJXYNPTC-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human leukocyte cathepsin G (h-CG)
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 632.8, ALogP 6.97, HBA 5, HBD 2, PSA 101.57, QED 0.12
Compound (SMILES): O=C(/C=C/c1cc(O)ccc1O)OCCc1ccccc1
InChIKey: OQKRMXDGEFRBAJ-RMKNXTFCSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL cells assessed as reduction in leukotriene formation preincubated for 5 mins followed by thapsigargin stimulation measured after 15 mins by RP-HPLC analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3cccs3)cc21
InChIKey: BHNUPBIVKPEBRD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against human progesterone receptor (hPR) in T47D human breast cancer cell line
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 255.39, ALogP 5.02, HBA 2, HBD 1, PSA 12.03, QED 0.75
Compound (SMILES): Cc1cc(C#N)sc1-c1ccc2c(c1)C(C)(C)C(=O)C(C)(C)N2
InChIKey: MWIXIWILHMYRGD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor (hPR) in a competitive binding assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 324.45, ALogP 4.65, HBA 4, HBD 1, PSA 52.89, QED 0.83
Compound (SMILES): CNCC/C=C/c1cccnc1
InChIKey: JUOSGGQXEBBCJB-GORDUTHDSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 162.24, ALogP 1.7, HBA 2, HBD 1, PSA 24.92, QED 0.68
Compound (SMILES): CC(C)(C(=O)OC(=O)C(C)(C)C(NC(=O)c1ccc(C#N)cc1)C1CC=CCC1)C(NC(=O)c1ccc(C#N)cc1)C1CC=CCC1
InChIKey: QMMNPJKVOZYGDW-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human leukocyte cathepsin G (h-CG)
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 634.78, ALogP 6.16, HBA 7, HBD 2, PSA 149.15, QED 0.18
Compound (SMILES): CCCCCC(NC(=O)c1ccccc1)C(C)(C)C(=O)OC(=O)C(C)(C)C(CCCCC)NC(=O)c1ccccc1
InChIKey: WYMWGQYFGRDOEW-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human leukocyte cathepsin G (h-CG)
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 564.77, ALogP 6.87, HBA 5, HBD 2, PSA 101.57, QED 0.13
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3ccc(C=O)s3)cc21
InChIKey: HWLNCOANDVUZLE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against human progesterone receptor (hPR) in T47D human breast cancer cell line
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 283.4, ALogP 4.84, HBA 3, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): CCCCCCC(NC(=O)c1ccccc1)C(C)(C)C(=O)OC(=O)C(C)(C)C(CCCCCC)NC(=O)c1ccccc1
InChIKey: KJWGUGYELVNALG-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human leukocyte cathepsin G (h-CG)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 592.82, ALogP 7.65, HBA 5, HBD 2, PSA 101.57, QED 0.11
Compound (SMILES): CC(C)N1/C(=C\c2cc[n+](C(C)C)c3ccccc23)C=Cc2ccccc21
InChIKey: TYFOKKOWQOKKCH-UHFFFAOYSA-N
Target: Solute carrier family 22 member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0W2
Assay: TP_TRANSPORTER: inhibition of Noradrenaline uptake in OCT2-expressing HEK293 cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 355.51, ALogP 5.99, HBA 1, HBD 0, PSA 7.12, QED 0.52
Compound (SMILES): COc1ccccc1CNCCCCCCNCCCCCNCCCCCCNCc1ccccc1OC
InChIKey: QHXIAJIYLGAPSH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonistic potency against Muscarinic acetylcholine receptor M2
Measurement: Kd = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 540.84, ALogP 6.05, HBA 6, HBD 4, PSA 66.58, QED 0.11
Compound (SMILES): COc1ccccc1CNCCCCCCNCCCCCCCNCCCCCCNCc1ccccc1OC
InChIKey: DCPJIWWEBRXADV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonistic potency against Muscarinic acetylcholine receptor M2
Measurement: Kd = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 568.89, ALogP 6.83, HBA 6, HBD 4, PSA 66.58, QED 0.08
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)N1CC2CCN(C(=O)[C@@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCCN)C(C)C)C2C1=O)C(N)=O
InChIKey: VBHQHDIZNTVKGN-IVBZIRHGSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: In vitro agonistic activity against tachykinin receptor 3 of everted rat protal vein.
Measurement: EC50 = 2722 nM (pChEMBL 5.570000171661377)
Descriptors: MW 947.17, ALogP -2.06, HBA 13, HBD 10, PSA 338.78, QED 0.04
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](CC(C)C)N1C[C@H]2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)CCCCN)[C@H]2C1=O)C(N)=O
InChIKey: URIRKOHAMZPMCD-VYFUELDASA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: In vitro agonistic activity against tachykinin receptor 3 of everted rat protal vein.
Measurement: EC50 > 47000 nM (pChEMBL 4.328000068664551)
Descriptors: MW 764.01, ALogP 1.77, HBA 8, HBD 5, PSA 197.03, QED 0.12
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(CO)C[C@H]21
InChIKey: SSQJFGMEZBFMNV-PMACEKPBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor expressed in CHO cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 386.58, ALogP 6.22, HBA 3, HBD 2, PSA 49.69, QED 0.43
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(N)cc3nc2NC(=O)Nc2ccccc2)c1
InChIKey: GVPPAUNFTPWQSI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer by isolated avian c-Src protein.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 415.45, ALogP 4.54, HBA 6, HBD 3, PSA 111.39, QED 0.44
Compound (SMILES): CNC(=O)Nc1nc2cc(N)ncc2cc1-c1cc(OC)cc(OC)c1
InChIKey: QBBDXJPRXHFUCL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer by isolated avian c-Src protein.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 353.38, ALogP 2.65, HBA 6, HBD 3, PSA 111.39, QED 0.66
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2ccccc2C2=N[C@H]3CCCC[C@@H]3N21
InChIKey: KLRMDPMJYLBCKY-IJXZTRCJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [125I]- RTI -55 binding at the Serotonin transporter sites on HEK-hSERT cells
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 338.84, ALogP 3.92, HBA 3, HBD 1, PSA 35.83, QED 0.86
Compound (SMILES): NC(=O)c1c[nH]c2ccc(-c3ccc(Nc4nccc(-c5ccc(S(=O)(=O)N6CCNCC6)cc5)n4)cc3)cc12
InChIKey: VAYBIKAXZPWVBH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IKK1
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 553.65, ALogP 3.73, HBA 7, HBD 4, PSA 146.1, QED 0.24
Compound (SMILES): C/C(=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O)CC/C=C(\C)[C@@H]1CC(=O)C(C)(C)O1
InChIKey: VGYPZLGWVQQOST-JUERRSSISA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH expressed in Escherichia coli BL21(DE3) cells by microplate reader analysis
Measurement: IC50 = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 420.93, ALogP 5.22, HBA 5, HBD 2, PSA 83.83, QED 0.47
Compound (SMILES): c1cncc(OC[C@H]2CCN2)c1
InChIKey: XKFMBGWHHBCWCD-MRVPVSSYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Compound was evaluated for functional activation from channel currents at human Nicotinic acetylcholine receptor alpha-7 expressed in oocytes.
Measurement: EC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 164.21, ALogP 0.82, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): COc1cccc2c1C(O)(c1ccc(Cl)cc1)N1CCN=C21
InChIKey: YPRKQXGDPALXAP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human Norepinephrine transporter expressed in HEK cells
Measurement: Ki = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 314.77, ALogP 2.62, HBA 4, HBD 1, PSA 45.06, QED 0.93