lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCSC1Oc2ccccc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: KXZQVMAYYXKOIF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity was determined against hPR-A (human progesterone receptor) using progesterone radioligand in competitive binding assay
Measurement: Ki = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 351.52, ALogP 6.5, HBA 3, HBD 1, PSA 21.26, QED 0.68
Compound (SMILES): CN1CCC23c4c5ccc(O)c4OC2c2nc(N)ncc2CC3(O)C1C5
InChIKey: KTEOARIYVZXCNX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human opioid Kappa receptor transfected into Chinese hamster ovary (CHO) cells using [3H]U-69593 as radioligand.
Measurement: Ki = 21.08 nM (pChEMBL 7.679999828338623)
Descriptors: MW 352.39, ALogP 0.68, HBA 7, HBD 3, PSA 104.73, QED 0.64
Compound (SMILES): O=C(NCCN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2)c1cccnc1
InChIKey: AHIVDMYTJFPCST-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from norepinephrine transporter (NET) of rat brain
Measurement: Ki = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 477.56, ALogP 4.89, HBA 4, HBD 1, PSA 54.46, QED 0.5
Compound (SMILES): CN1CCC23c4c5ccc(O)c4OC2c2n[nH]cc2CC3(O)C1C5
InChIKey: VGCJASRZUDMBDW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human opioid Kappa receptor transfected into Chinese hamster ovary (CHO) cells using [3H]U-69593 as radioligand.
Measurement: Ki = 11.92 nM (pChEMBL 7.920000076293945)
Descriptors: MW 325.37, ALogP 1.03, HBA 5, HBD 3, PSA 81.61, QED 0.67
Compound (SMILES): O=C(O)c1cccc2ccccc12
InChIKey: LNETULKMXZVUST-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92570
Assay: Agonist activity at human NOR-1 LBD transiently transfected in HEK293T cells incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 172.18, ALogP 2.54, HBA 1, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)CCOCC1
InChIKey: ZBRHTUMWSDPCMI-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of matrix metalloprotease-8
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 410.42, ALogP 1.95, HBA 6, HBD 3, PSA 113.96, QED 0.5
Compound (SMILES): c1ccc2sc(-c3ccncc3)nc2c1
InChIKey: PDSIQRUYAXGTJG-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 212.28, ALogP 3.36, HBA 3, HBD 0, PSA 25.78, QED 0.62
Compound (SMILES): Fc1ccc(C(OC2CC3CCC(C2)N3CCNCc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: AKCFGSWTIGIRNF-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from norepinephrine transporter (NET) of rat brain
Measurement: Ki = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 462.58, ALogP 5.86, HBA 3, HBD 1, PSA 24.5, QED 0.4
Compound (SMILES): Fc1ccc(C(OC2CC3CCC(C2)N3CCOCc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: PVLOMLBAVRLZPH-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from norepinephrine transporter (NET) of rat brain
Measurement: Ki = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 463.57, ALogP 6.28, HBA 3, HBD 0, PSA 21.7, QED 0.35
Compound (SMILES): CCCCN(CCCC)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)nn(C)c12
InChIKey: VLHIKSVDLITNMK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of Corticotropin releasing factor receptor 1-stimulated cAMP production
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 419.4, ALogP 6.66, HBA 4, HBD 0, PSA 33.95, QED 0.41
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(Cc1cccc(Oc3ccccc3)c1)CC2
InChIKey: SKVXOYIMICHFPV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 413.52, ALogP 4.41, HBA 4, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(Cc1ccc3nsnc3c1)CC2
InChIKey: QHTFQZNDPJWDIE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 379.49, ALogP 2.62, HBA 6, HBD 1, PSA 61.36, QED 0.76
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(Cc1ccc3c(c1)OCO3)CC2
InChIKey: HWOUIMXZGKRMNK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against delta-opiate receptor (human) using [3H]-DPDPE radioligand
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 365.43, ALogP 2.34, HBA 5, HBD 1, PSA 54.04, QED 0.9
Compound (SMILES): CC(=O)Nc1ccc(C(=O)O)cc1
InChIKey: QCXJEYYXVJIFCE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 179.17, ALogP 1.34, HBA 2, HBD 2, PSA 66.4, QED 0.72
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl
InChIKey: WOFMFGQZHJDGCX-ZULDAHANSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 521.44, ALogP 4.87, HBA 6, HBD 1, PSA 93.81, QED 0.45
Compound (SMILES): O=C(OC1CCc2ccccc21)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: SCVQVEVLACTYJB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against delta-opiate receptor (human) using [3H]-DPDPE radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.47, ALogP 3.24, HBA 4, HBD 1, PSA 61.88, QED 0.85
Compound (SMILES): O=C(OCc1cccc(Oc2ccccc2)c1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: GXLMYIVPJMIMFS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of human 5-hydroxytryptamine 2C receptor
Measurement: IC50 = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 457.53, ALogP 4.54, HBA 5, HBD 1, PSA 71.11, QED 0.61
Compound (SMILES): CNC(=O)CN1CN(c2ccccc2)C2(CCN(Cc3cc4c(cc3Cl)OCO4)CC2)C1=O
InChIKey: YNPHJHPQIGUKLL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of ligand binding to human delta opioid receptor.
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 470.96, ALogP 2.46, HBA 6, HBD 1, PSA 74.35, QED 0.72
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C3(c4ccc(C(=O)O)cc4)OCCO3)ccc21
InChIKey: ZZUKALQMHNSWTK-UHFFFAOYSA-N
Target: Cytochrome P450 26B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR63
Assay: Inhibition of microsomal fraction of human CYP26B1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addition measured after 5 mins by HPLC analysis in presence of rat P450 reductase
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 380.48, ALogP 4.98, HBA 3, HBD 1, PSA 55.76, QED 0.82
Compound (SMILES): O=C(O)CN1CN(c2ccccc2)C2(CCN(C(=O)OCc3cc4c(cc3Cl)OCO4)CC2)C1=O
InChIKey: WBXZCUHXTQVAEZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand
Measurement: IC50 = 6570 nM (pChEMBL 5.179999828338623)
Descriptors: MW 501.92, ALogP 2.93, HBA 7, HBD 1, PSA 108.85, QED 0.67
Compound (SMILES): C=C(COc1nc(N)nc2nc[nH]c12)c1ccccc1
InChIKey: AMVHOPCPUFSVFC-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: concentration required to reduce AGT activity to 50% of control rate in intact HT-29 human colorectal carcinoma cells.
Measurement: IC50 = 39600 nM (pChEMBL 4.400000095367432)
Descriptors: MW 267.29, ALogP 2.03, HBA 5, HBD 2, PSA 89.71, QED 0.75
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc2c(-c3ccc(Br)cc3)nsc2c1.O=C(O)/C=C/C(=O)O
InChIKey: JSJLJATXQGZYCY-WLHGVMLRSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of human OSC expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 459.45, ALogP 6.78, HBA 4, HBD 0, PSA 25.36, QED 0.23
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)CN(CC(=O)O)C(=O)CCC(=O)O)cc3)[nH]c2n(CCC)c1=O
InChIKey: IBNZASFOCZSANB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]AB-MECA from membranes of CHO cells stably transfected with the rat adenosine A3 receptor cDNA
Measurement: Ki = 99900 nM (pChEMBL 4)
Descriptors: MW 643.65, ALogP -0.24, HBA 11, HBD 5, PSA 235.02, QED 0.11
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)CNCC(=O)O)cc3)[nH]c2n(CCC)c1=O
InChIKey: DLIFOYBZSVXZFZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]AB-MECA from membranes of CHO cells stably transfected with the rat adenosine A3 receptor cDNA
Measurement: Ki = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 543.58, ALogP -0.34, HBA 10, HBD 5, PSA 189.44, QED 0.16
Compound (SMILES): CCCCn1c(=O)c2nc[nH]c2n(Cc2ccccc2)c1=O
InChIKey: MKXAPFXXDKBXAK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]AB-MECA from membranes of CHO cells stably transfected with the rat adenosine A3 receptor cDNA
Measurement: Ki = 74200 nM (pChEMBL 4.130000114440918)
Descriptors: MW 298.35, ALogP 1.73, HBA 5, HBD 1, PSA 72.68, QED 0.78
Compound (SMILES): Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: VQFBXSRZSUJGOF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 209.25, ALogP 2.81, HBA 2, HBD 2, PSA 54.7, QED 0.61
Compound (SMILES): CN(C)CCCCN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: ZQMYUXBUDXDYTQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity at muscarinic M1 receptor in rat brain by [3H]pirenzepine displacement.
Measurement: Ki = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 428.57, ALogP 5.41, HBA 3, HBD 0, PSA 15.71, QED 0.5
Compound (SMILES): CC(C)=C(/C=C/C(C)=C/C(=O)O)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: HRGDLLOOEVWNOE-XVVAVEOZSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Effective concentrations against Retinoic acid receptor RXR-gamma
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 352.52, ALogP 6.42, HBA 1, HBD 1, PSA 37.3, QED 0.5
Compound (SMILES): C=C(c1ccc(C(=O)O)s1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: RXVCVOBCGBBMCP-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Effective concentrations against Retinoic acid receptor RXR-gamma
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 354.52, ALogP 6.17, HBA 2, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): CN(CCCOc1ccc(Cc2ccccc2)cc1)CCC(=O)O
InChIKey: HSXNVULMYZGNGF-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Binding affinity to human C-terminal his6-tagged/N-terminal T7 gene leader sequence-tagged LTA4H at 25 degC by ITC method
Measurement: Kd = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 327.42, ALogP 3.45, HBA 3, HBD 1, PSA 49.77, QED 0.68
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](CNC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3)NC(=O)CCC(=O)O
InChIKey: MLJPZDPDIBXWNY-PQQAQFJWSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Compound was evaluated for the [Ca2+] mobilization innstably transfected CHO-K1 cell lines expressing human Cholecystokinin type A receptor
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 742.92, ALogP 5.79, HBA 6, HBD 7, PSA 190.75, QED 0.09
Compound (SMILES): C/C=C(/c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: ADPKGIMONMWKST-SWNXQHNESA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Effective concentrations against Retinoic acid receptor RXR-beta
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 348.49, ALogP 6.19, HBA 1, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): Cc1cc2c(cc1C(=O)c1ccc(C(=O)O)s1)C(C)(C)CCC2(C)C
InChIKey: OHXNOKHFSUNDSU-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Effective concentrations against Retinoic acid receptor RXR-gamma
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 356.49, ALogP 5.33, HBA 3, HBD 1, PSA 54.37, QED 0.76
Compound (SMILES): O=C(OCc1cc2c(cc1[N+](=O)[O-])OCO2)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: IYMOEEOAMDVNPW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand
Measurement: IC50 = 5070 nM (pChEMBL 5.289999961853027)
Descriptors: MW 454.44, ALogP 2.39, HBA 8, HBD 1, PSA 123.48, QED 0.55
Compound (SMILES): CCCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: MFRBWXHTGUQKIS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at human AT1 overexpressed in CHO-K1 cells in presence of 10 nM [Val5-angiotensin II measured after 90 mins by HTRF based IP-one assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 418.54, ALogP 5.69, HBA 3, HBD 1, PSA 69.97, QED 0.63
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: GJBPPMVTBDRYFK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at human AT1 overexpressed in CHO-K1 cells in presence of 10 nM [Val5-angiotensin II measured after 90 mins by HTRF based IP-one assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 404.51, ALogP 5.3, HBA 3, HBD 1, PSA 69.97, QED 0.68
Compound (SMILES): COc1ccc(CN2CCC(n3c(O)nc4ccccc43)CC2)c(Cl)c1
InChIKey: NLFJWBFDRSJFQD-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against delta-opiate receptor (human) using [3H]-DPDPE radioligand
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 371.87, ALogP 4.24, HBA 5, HBD 1, PSA 50.52, QED 0.74
Compound (SMILES): CC(/C=C/C1(c2cc3c(cc2C)C(C)(C)CCC3(C)C)OCCO1)=C\C(=O)O
InChIKey: HAFGXEJYVGRDJJ-YWRSBGDESA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Effective concentrations against Retinoic acid receptor RXR-gamma
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 384.52, ALogP 5.13, HBA 3, HBD 1, PSA 55.76, QED 0.58
Compound (SMILES): Cc1ccc2nc(O)n(C3CCN(Cc4cc5c(cc4Cl)OCO5)CC3)c2c1
InChIKey: PAJSQNJPMJTKTN-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of ligand binding to human delta opioid receptor.
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 399.88, ALogP 4.27, HBA 6, HBD 1, PSA 59.75, QED 0.71
Compound (SMILES): O=C1CNc2ccccc2N1C1CCN(Cc2cc3c(cc2Cl)OCO3)CC1
InChIKey: HRTSHEXHTVTUIT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against delta-opiate receptor (human) using [3H]-DPDPE radioligand
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 399.88, ALogP 3.49, HBA 5, HBD 1, PSA 54.04, QED 0.86
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C
InChIKey: VIKNJXKGJWUCNN-XGXHKTLJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.43, ALogP 3.49, HBA 2, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): COc1ccccc1CNCCCCCCN(C)CCCCCCCCN(C)CCCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: NEXSUYYCMZKEBX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Tested for affinity constant against M1 muscarinic receptor in rat cortex using [3H]pirenzepine
Measurement: Ki = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 742.07, ALogP 8.03, HBA 8, HBD 3, PSA 102.07, QED 0.06
Compound (SMILES): Fc1ccc(C(OC2CC3CCC(C2)N3CCOCc2cccs2)c2ccc(F)cc2)cc1
InChIKey: FUXJAOQVDVQZMM-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from norepinephrine transporter (NET) of rat brain
Measurement: Ki = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 469.6, ALogP 6.34, HBA 4, HBD 0, PSA 21.7, QED 0.34
Compound (SMILES): Fc1ccc(C(OC2CC3CCC(C2)N3CCCOc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: QMNLHOYOYRYELH-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from norepinephrine transporter (NET) of rat brain
Measurement: Ki = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 463.57, ALogP 6.54, HBA 3, HBD 0, PSA 21.7, QED 0.34
Compound (SMILES): COc1ccc(C=C2c3ccccc3C(=O)c3ccccc32)c(O)c1
InChIKey: FWSIBDIGLDDXFD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of R1881-induced full length AR transcriptional activity in human LNCAP cells harboring AR2PB-eGFP construct after 72 hrs by fluorescence assay
Measurement: IC50 = 231.8 nM (pChEMBL 6.630000114440918)
Descriptors: MW 328.37, ALogP 4.53, HBA 3, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)Nc1cc(C2CC2)n[nH]1
InChIKey: RIGZCVNCFXYBEG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 291.35, ALogP 3.62, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): O=C(CCN1C2CCC1CC(OC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)C2)Nc1ccccc1
InChIKey: QSKOAZIYPXFMEG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity at muscarinic M1 receptor in rat brain by [3H]pirenzepine displacement.
Measurement: Ki = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 509.48, ALogP 7.12, HBA 3, HBD 1, PSA 41.57, QED 0.35
Compound (SMILES): CCCSC1Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: GKVFDSTWCKBSBV-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity was determined against hPR-A (human progesterone receptor) using progesterone radioligand in competitive binding assay
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 369.51, ALogP 6.63, HBA 3, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): COC1Oc2cc(F)ccc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: DEHOTNIOLAUDNF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity was determined against hPR-A (human progesterone receptor) using progesterone radioligand in competitive binding assay
Measurement: Ki = 80.5 nM (pChEMBL 7.090000152587891)
Descriptors: MW 325.38, ALogP 5.14, HBA 3, HBD 1, PSA 30.49, QED 0.79
Compound (SMILES): CCCOC1Oc2ccc(Cl)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: UDYVQHLPMVKSOP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity was determined against hPR-A (human progesterone receptor) using progesterone radioligand in competitive binding assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 369.89, ALogP 6.43, HBA 3, HBD 1, PSA 30.49, QED 0.68
Compound (SMILES): O=C(O)c1ccc2c(c1)C(SCCNS(=O)(=O)/C=C/c1ccccc1)c1ccccc1CO2
InChIKey: QTZKOUSSPHZWGR-NTCAYCPXSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Compound was tested for its inhibitory activity against Thromboxane A2 synthase obtained from bovine platelet microsomes
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 481.6, ALogP 4.69, HBA 5, HBD 2, PSA 92.7, QED 0.45
Compound (SMILES): O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)CCCC1
InChIKey: SQQHSADBIVCBBM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 (unknown origin)
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 394.42, ALogP 2.71, HBA 5, HBD 3, PSA 104.73, QED 0.52
Compound (SMILES): O=C(O)c1cc(Cl)ccc1Cl
InChIKey: QVTQYSFCFOGITD-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 191.01, ALogP 2.69, HBA 1, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@H]12
InChIKey: JRSRZYFBWXHHNX-KKUQBAQOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]pCCK-8 specific binding to cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 559.67, ALogP 4.11, HBA 5, HBD 3, PSA 123.84, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@@H]12
InChIKey: JRSRZYFBWXHHNX-GSDHBNRESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of CCK binding to Cos-7 cells expressing human cholecystokinin 1 receptor
Measurement: IC50 = 6850 nM (pChEMBL 5.159999847412109)
Descriptors: MW 559.67, ALogP 4.11, HBA 5, HBD 3, PSA 123.84, QED 0.4
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCC(n3c(O)nc4ccccc43)CC2)c([N+](=O)[O-])cc1OC
InChIKey: AGJHOJDCPSVSPB-BQYQJAHWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand
Measurement: IC50 = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 452.47, ALogP 3.54, HBA 8, HBD 1, PSA 119.96, QED 0.34
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc1ccccc1)C(=O)NO
InChIKey: UBFGIEDUTRCMEQ-FSSWDIPSSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 471.62, ALogP 3.04, HBA 5, HBD 4, PSA 107.53, QED 0.22
Compound (SMILES): O=C(OCc1ccc2nsnc2c1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: XEUPJBNLRVRJEF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 423.5, ALogP 2.76, HBA 7, HBD 1, PSA 87.66, QED 0.7
Compound (SMILES): O=C(OCc1ccc2c(c1)OCO2)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: JLXVYABMIOJJCA-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against delta-opiate receptor (human) using [3H]-DPDPE radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.44, ALogP 2.48, HBA 6, HBD 1, PSA 80.34, QED 0.84
Compound (SMILES): O=C(OCc1cc2c(cc1Cl)OCO2)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: ZPHNPDOWNMOBPA-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against delta-opiate receptor (human) using [3H]-DPDPE radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.89, ALogP 3.13, HBA 6, HBD 1, PSA 80.34, QED 0.78
Compound (SMILES): CNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)OCc3cc4c(cc3Cl)OCO4)CC2)C1=O
InChIKey: MGQWBNMDNGXQQY-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against delta-opiate receptor (human) using [3H]-DPDPE radioligand
Measurement: IC50 = 1765 nM (pChEMBL 5.75)
Descriptors: MW 514.97, ALogP 2.59, HBA 7, HBD 1, PSA 100.65, QED 0.65
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)OCN(CC(=O)O)C(=O)OCC4c5ccccc5-c5ccccc54)cc3)[nH]c2n(CCC)c1=O
InChIKey: WHOFFZQVECYNTF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]AB-MECA from membranes of CHO cells stably transfected with the rat adenosine A3 receptor cDNA
Measurement: Ki = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 781.82, ALogP 3.89, HBA 12, HBD 4, PSA 216.18, QED 0.08
Compound (SMILES): O=[N+]([O-])c1cc2c(cc1CN1CC=C(n3c(O)nc4ccccc43)CC1)OCO2
InChIKey: BHTTXYGCLABXEE-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of ligand binding to human delta opioid receptor.
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 394.39, ALogP 3.13, HBA 8, HBD 1, PSA 102.89, QED 0.54
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCC(=O)O)cc3)[nH]c2n(CCC)c1=O
InChIKey: UJHTWPCTUKHPBY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]AB-MECA from membranes of CHO cells stably transfected with the rat adenosine A3 receptor cDNA
Measurement: Ki = 58500 nM (pChEMBL 4.230000019073486)
Descriptors: MW 443.46, ALogP 0.95, HBA 8, HBD 3, PSA 148.31, QED 0.42
Compound (SMILES): Cc1ccccc1C(=O)O
InChIKey: ZWLPBLYKEWSWPD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 136.15, ALogP 1.69, HBA 1, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): O=[N+]([O-])c1cc2c(cc1CN1CCC(n3c(O)nc4ccccc43)CC1)OCO2
InChIKey: QNZYTMYANPSPES-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 396.4, ALogP 3.22, HBA 8, HBD 1, PSA 102.89, QED 0.53
Compound (SMILES): Oc1nc2ccccc2n1CCCNCc1cc2c(cc1Cl)OCO2
InChIKey: PXWAOPCHLIOXQZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of ligand binding to human delta opioid receptor.
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 359.81, ALogP 3.3, HBA 6, HBD 2, PSA 68.54, QED 0.66
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)CCC(=O)O)cc3)[nH]c2n(CCC)c1=O
InChIKey: OIAISWGRXLQNOC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]AB-MECA from membranes of CHO cells stably transfected with the rat adenosine A3 receptor cDNA
Measurement: Ki = 40600 nM (pChEMBL 4.389999866485596)
Descriptors: MW 528.57, ALogP 0.85, HBA 9, HBD 4, PSA 177.41, QED 0.22
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
InChIKey: AXRYRYVKAWYZBR-GASGPIRDSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.039 nM (pChEMBL 10.40999984741211)
Descriptors: MW 704.87, ALogP 4.21, HBA 9, HBD 5, PSA 171.22, QED 0.15
Compound (SMILES): COc1cc(CC(=O)N2CCC(n3c(O)nc4ccccc43)CC2)c([N+](=O)[O-])cc1OC
InChIKey: SRLUSKSRBCDEPX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 440.46, ALogP 3.07, HBA 8, HBD 1, PSA 119.96, QED 0.46
Compound (SMILES): Cc1ccc2nc(O)n(C3CCN(C(=O)OCc4cc5c(cc4Cl)OCO5)CC3)c2c1
InChIKey: AVZYITTXCBCGLR-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of ligand binding to human delta opioid receptor.
Measurement: IC50 = 5640 nM (pChEMBL 5.25)
Descriptors: MW 443.89, ALogP 4.41, HBA 7, HBD 1, PSA 86.05, QED 0.65
Compound (SMILES): O=C(OCc1cc2c(cc1Cl)OCO2)N1CCC(N2C(=O)CNc3ccccc32)CC1
InChIKey: XQXOVBCTCSGNPM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against delta-opiate receptor (human) using [3H]-DPDPE radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.89, ALogP 3.63, HBA 6, HBD 1, PSA 80.34, QED 0.78
Compound (SMILES): O=C(c1c(O)nc2cc(Cl)ccc2c1O)C1CC1
InChIKey: MXEFWCFPCLDOOG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 263.68, ALogP 2.89, HBA 4, HBD 2, PSA 70.42, QED 0.82
Compound (SMILES): Oc1nc2ccccc2n1C1CCN(Cc2cc3c(cc2Cl)OCO3)CC1
InChIKey: QETCNYZNLBVXLI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against mu opiate receptor
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 385.85, ALogP 3.96, HBA 6, HBD 1, PSA 59.75, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: SUEBJDNLBVTIQP-LLVKDONJSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity to stromelysin-1 catalytic domain
Measurement: Kd = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 302.35, ALogP 0.5, HBA 5, HBD 3, PSA 104.73, QED 0.52
Compound (SMILES): O=C(NCCCn1c(O)nc2ccccc21)OCc1cc2c(cc1Cl)OCO2
InChIKey: JJXREGYWYMPRSA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 403.82, ALogP 3.44, HBA 7, HBD 2, PSA 94.84, QED 0.61
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(Oc3ccc(C(=O)O)cc3)ccc21
InChIKey: VVSWRFRXKFKGRJ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Effective concentrations against Retinoic acid receptor RXR-gamma
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 324.42, ALogP 5.53, HBA 2, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): CCCCCCCCc1ccc(NC(=O)[C@H](N)COP(=O)(O)O)cc1.O=C(O)C(F)(F)F
InChIKey: RJKVTCBRUQDHFV-PKLMIRHRSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: In vitro binding affinity towards human Sphingosine 1-phosphate receptor 4 expressed in HEK293T cells using [gamma-35S]-GTP as radioligand
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 372.4, ALogP 2.96, HBA 4, HBD 4, PSA 121.88, QED 0.33
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCC3(CC2)C(=O)NCN3c2ccccc2)c([N+](=O)[O-])cc1OC
InChIKey: KQASXGJWNYGSNV-CMDGGOBGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against delta-opiate receptor (human) using [3H]-DPDPE radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.49, ALogP 2.58, HBA 7, HBD 1, PSA 114.25, QED 0.4
Compound (SMILES): CNC1CCN(C(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](CSC)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(=O)OC(C)C)CC1
InChIKey: QGEPSKOURWVCMJ-BTURHGITSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory concentration against human cathepsin D.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 646.89, ALogP 3.06, HBA 8, HBD 4, PSA 137.07, QED 0.2
Compound (SMILES): CCCCCCCCCCc1ccc(NC(=O)[C@H](N)COP(=O)(O)O)cc1.O=C(O)C(F)(F)F
InChIKey: WXQWUAYKXPTRAM-GMUIIQOCSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: In vitro binding affinity towards human Sphingosine 1-phosphate receptor 4 expressed in HEK293T cells using [gamma-35S]-GTP as radioligand
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 400.46, ALogP 3.74, HBA 4, HBD 4, PSA 121.88, QED 0.28
Compound (SMILES): O=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: FRJDODAXILSQRN-VOTSOKGWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against delta-opiate receptor (human) using [3H]-DPDPE radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.45, ALogP 2.29, HBA 7, HBD 1, PSA 114.25, QED 0.43
Compound (SMILES): CN(CCSC1c2ccccc2COc2ccc(C(=O)O)cc21)S(=O)(=O)c1ccccc1
InChIKey: GODBHXSVNOESLI-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of the thromboxane A2 receptor assayed by binding to guinea pig platelets using [3H]U-46619 as radioligand
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 469.58, ALogP 4.42, HBA 5, HBD 1, PSA 83.91, QED 0.55
Compound (SMILES): O=C(O)c1ccc2c(c1)C(SCCNS(=O)(=O)c1ccccc1)c1ccccc1CO2
InChIKey: WBPHAIFIMCCUJM-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity at TXA2 receptor by measuring its ability to displace [3H]U-46619 from guinea pig platelets
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 455.56, ALogP 4.08, HBA 5, HBD 2, PSA 92.7, QED 0.52
Compound (SMILES): O=C(NCCN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2)c1ccccc1
InChIKey: CZMZTJBQMHRZQI-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from norepinephrine transporter (NET) of rat brain
Measurement: Ki = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 476.57, ALogP 5.5, HBA 3, HBD 1, PSA 41.57, QED 0.47
Compound (SMILES): NCCCCN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: VYRDPBDLAQLRSZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity at muscarinic M1 receptor in rat brain by [3H]pirenzepine displacement.
Measurement: Ki = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 400.51, ALogP 4.81, HBA 3, HBD 1, PSA 38.49, QED 0.65
Compound (SMILES): Fc1ccc(C(OC2CC3CCC(C2)N3CCOCCN2CCOCC2)c2ccc(F)cc2)cc1
InChIKey: ABQQJUQDHRDZGR-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from norepinephrine transporter (NET) of rat brain
Measurement: Ki = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 486.6, ALogP 4.42, HBA 5, HBD 0, PSA 34.17, QED 0.46
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: IJVGQGLSIIVNAQ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against delta-opiate receptor (human) using [3H]-DPDPE radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.46, ALogP 2.05, HBA 5, HBD 2, PSA 83.14, QED 0.81
Compound (SMILES): O=C(OCc1cccnc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: GZRBSUJJSIHKKU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 366.42, ALogP 2.15, HBA 5, HBD 1, PSA 74.77, QED 0.9
Compound (SMILES): CCCCCCc1ccc(NC(=O)[C@H](N)COP(=O)(O)O)cc1.O=C(O)C(F)(F)F
InChIKey: QOKNSPYJJVCLSW-PFEQFJNWSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: In vitro binding affinity towards human Sphingosine 1-phosphate receptor 5 expressed in HEK293T cells using [gamma-35S]-GTP as radioligand
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 344.35, ALogP 2.18, HBA 4, HBD 4, PSA 121.88, QED 0.38
Compound (SMILES): CCCCCCCCCCCCNC(=O)[C@@H](N)COP(=O)(O)O.O=C(O)C(F)(F)F
InChIKey: LQTGIRMBAYSEJU-UQKRIMTDSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: In vitro binding affinity towards human Sphingosine 1-phosphate receptor 3 expressed in HEK293T cells using [gamma-35S]-GTP as radioligand
Measurement: EC50 = 845.4 nM (pChEMBL 6.070000171661377)
Descriptors: MW 352.41, ALogP 2.46, HBA 4, HBD 4, PSA 121.88, QED 0.27
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(C)c(CCC(=O)O)n(C)c1C
InChIKey: OSPNFBMKODBJJE-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant mPGES-1 in assessed as conversion of PGH2 into PGE2 at 20 degC after 5 mins by HPLC-UV analysis
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 363.54, ALogP 5.76, HBA 3, HBD 1, PSA 59.3, QED 0.34
Compound (SMILES): O=C(O)C(CCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)NC[C@H](O)C(=O)O
InChIKey: QAQRHURCJWHRJU-MNNMKWMVSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Tested for binding affinity against neutral endopeptidase (NEP)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 414.46, ALogP 0.84, HBA 5, HBD 5, PSA 135.96, QED 0.35
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)[C@@H](N)COP(=O)(O)O.O=C(O)C(F)(F)F
InChIKey: XGYCMNDXIOZMGJ-FERBBOLQSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: In vitro binding affinity towards human Sphingosine 1-phosphate receptor 3 expressed in HEK293T cells using [gamma-35S]-GTP as radioligand
Measurement: EC50 = 878.6 nM (pChEMBL 6.059999942779541)
Descriptors: MW 408.52, ALogP 4.02, HBA 4, HBD 4, PSA 121.88, QED 0.19
Compound (SMILES): CCCCCCCCCCCCCCNC(=O)[C@@H](N)COP(=O)(O)O.O=C(O)C(F)(F)F
InChIKey: BVDDKKFUHSGVTL-NTISSMGPSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: In vitro binding affinity towards human Sphingosine 1-phosphate receptor 3 expressed in HEK293T cells using [gamma-35S]-GTP as radioligand
Measurement: EC50 = 862.4 nM (pChEMBL 6.059999942779541)
Descriptors: MW 380.47, ALogP 3.24, HBA 4, HBD 4, PSA 121.88, QED 0.23
Compound (SMILES): O=C(OCc1cc2c(cc1[N+](=O)[O-])OCO2)N1CCC(n2c(O)nc3ccccc32)CC1
InChIKey: NUSBDTNJOHWHOM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against delta-opiate receptor (human) using [3H]-DPDPE radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.41, ALogP 3.35, HBA 9, HBD 1, PSA 129.19, QED 0.48
Compound (SMILES): O=C(OCc1cc2c(cc1Cl)OCO2)N1CCC(n2c(O)nc3ccccc32)CC1
InChIKey: HLZHNRNWOPIWCL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of ligand binding to human delta opioid receptor.
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 429.86, ALogP 4.1, HBA 7, HBD 1, PSA 86.05, QED 0.67
Compound (SMILES): CCCCCCCCCCCCCCONC(=O)[C@@H](N)COP(=O)(O)O.O=C(O)C(F)(F)F
InChIKey: WGEZURZHFRGUCB-NTISSMGPSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: In vitro binding affinity towards human Sphingosine 1-phosphate receptor 3 expressed in HEK293T cells using [gamma-35S]-GTP as radioligand
Measurement: EC50 = 601.9 nM (pChEMBL 6.21999979019165)
Descriptors: MW 396.47, ALogP 3.17, HBA 5, HBD 4, PSA 131.11, QED 0.16
Compound (SMILES): C=CCOc1nc(N)nc2nc[nH]c12
InChIKey: HJMGFQNIHIHSCQ-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: concentration required to reduce AGT activity to 50% of control rate in intact HT-29 human colorectal carcinoma cells. 
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 191.19, ALogP 0.5, HBA 5, HBD 2, PSA 89.71, QED 0.69
Compound (SMILES): Cc1ccc(CN2CCC(n3c(O)nc4ccccc43)CC2)c(Cl)c1
InChIKey: KTQASNDGWLUTPN-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of ligand binding to human delta opioid receptor.
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 355.87, ALogP 4.54, HBA 4, HBD 1, PSA 41.29, QED 0.75
Compound (SMILES): O=c1[nH]c2ccccc2n(C2CCN(Cc3cc4c(cc3Cl)OCO4)CC2)c1=O
InChIKey: VPZVRDLFBIYDOY-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of ligand binding to human delta opioid receptor.
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 413.86, ALogP 2.91, HBA 6, HBD 1, PSA 76.56, QED 0.67
Compound (SMILES): CCCCn1c(=O)c2nc(/C=C/C(=O)O)[nH]c2n(CCCC)c1=O
InChIKey: ZWYGMFUZAACFIF-BQYQJAHWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]AB-MECA from membranes of CHO cells stably transfected with the rat adenosine A3 receptor cDNA
Measurement: Ki = 73700 nM (pChEMBL 4.130000114440918)
Descriptors: MW 334.38, ALogP 1.58, HBA 6, HBD 2, PSA 109.98, QED 0.71
Compound (SMILES): O=C(NCCn1c(O)nc2ccccc21)OCc1cc2c(cc1Cl)OCO2
InChIKey: BFBUFMBUKHOCLP-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against delta-opiate receptor (human) using [3H]-DPDPE radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.8, ALogP 3.05, HBA 7, HBD 2, PSA 94.84, QED 0.7
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3cccc(Br)c3)c2cc1NC(=O)C#CCN(C)C
InChIKey: XVHPHLVYCRDHSU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 90011.91 nM (pChEMBL 4.050000190734863)
Descriptors: MW 478.35, ALogP 4.12, HBA 6, HBD 2, PSA 90.28, QED 0.54
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)C(O)CP(=O)(O)O)cc1
InChIKey: BGPIKLDZOZBUEW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 5 expressed on CHO cell membranes
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 371.46, ALogP 3.39, HBA 3, HBD 4, PSA 103.78, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
InChIKey: QXHNYZQKWOKULQ-QPGFMSSHSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 705.65, ALogP 1.57, HBA 8, HBD 6, PSA 201.84, QED 0.13
Compound (SMILES): COC(=O)C[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCCC1C(=O)N[C@H]1CCCN(C(=N)N)C1O
InChIKey: UGHLKQNIUZUTIT-IRDVNMAFSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory concentration required to inhibit human serine protease enzyme human trypsin by 50%
Measurement: IC50 = 2.58 nM (pChEMBL 8.59000015258789)
Descriptors: MW 538.63, ALogP -1.18, HBA 8, HBD 5, PSA 195.22, QED 0.15
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)CCP(=O)(O)O)cc1
InChIKey: AAEVPRISMKXZKU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 5 expressed on CHO cell membranes
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 355.46, ALogP 4.42, HBA 2, HBD 3, PSA 83.55, QED 0.36
Compound (SMILES): CC[C@H]1CN(c2ccc(-c3ccnc(Nc4cc(OC)c(OC)c(OC)c4)n3)cn2)CCN1
InChIKey: YTOUFEQLXOWLSL-KRWDZBQOSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of csk tyrosine kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.54, ALogP 3.5, HBA 9, HBD 2, PSA 93.66, QED 0.53
Compound (SMILES): CCCCOc1ccc(-n2ccnc2)cc1
InChIKey: QJWFZZZHWWOBNM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of cytochrome P450 CYP2C19
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 216.28, ALogP 3.05, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): c1ccc(COc2ccc(-n3ccnc3)cc2)nc1
InChIKey: IMJROXJEYNKELD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of cytochrome P450 2D6
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 251.29, ALogP 2.85, HBA 4, HBD 0, PSA 39.94, QED 0.72
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)(CO)COP(=O)(O)O)cc1
InChIKey: LRFKWQGGENFBFO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 5 expressed on CHO cell membranes
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 387.46, ALogP 3.32, HBA 4, HBD 4, PSA 113.01, QED 0.29
Compound (SMILES): CCCCCCOc1ccc(-n2ccnc2)cn1
InChIKey: DCDHWTNKKCKJLQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of cytochrome P450 2D6
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 245.33, ALogP 3.23, HBA 4, HBD 0, PSA 39.94, QED 0.7
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)(CO)CCP(=O)(O)O)cc1
InChIKey: XDSPSYJWGHPIAZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 5 expressed on CHO cell membranes
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 385.49, ALogP 3.78, HBA 3, HBD 4, PSA 103.78, QED 0.29
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)COP(=O)(O)O)cc1
InChIKey: JBPVYJJIRRUCJU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 5 expressed on CHO cell membranes
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 357.43, ALogP 3.96, HBA 3, HBD 3, PSA 92.78, QED 0.37
Compound (SMILES): CCOC(=O)N1CCN(CCOc2ccc(-n3ccnc3)cc2)CC1
InChIKey: GGPFRXPJXXCZQB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of cytochrome P450 2D6
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 344.42, ALogP 2.03, HBA 6, HBD 0, PSA 59.83, QED 0.8
Compound (SMILES): CN(C)CCCOc1ccc(-n2ccnc2)cc1
InChIKey: QEYKJWXDJGDHTK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of cytochrome P450 2D6
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 245.33, ALogP 2.2, HBA 4, HBD 0, PSA 30.29, QED 0.73