lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2cccc(N3CCN(CCNC(=O)c4cccs4)CC3)c2c1
InChIKey: YFNZHCXOYLKDGU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 0.5623 nM (pChEMBL 9.25)
Descriptors: MW 395.53, ALogP 3.46, HBA 5, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1Cc3cccc4cccc1c34)CC2
InChIKey: BBOAHBVXCYBKLC-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]-orphanin FQ from human OrphaninFQ (hOFQ) receptor
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 383.5, ALogP 3.87, HBA 3, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(CCc2ccccc2)CC1)S(=O)(=O)c1cccc2cnccc12
InChIKey: ZTZSPWITMITEAK-QNGWXLTQSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonistic activity against P2X7 receptor measured as the ATP dependent calcium influx in human monocytes
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 749.92, ALogP 5.17, HBA 9, HBD 0, PSA 130.08, QED 0.16
Compound (SMILES): CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1cccc2cnccc12
InChIKey: PCTRFEFAISPTOT-BHVANESWSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor (unknown origin)
Measurement: IC50 = 65.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 735.89, ALogP 5.13, HBA 9, HBD 0, PSA 130.08, QED 0.17
Compound (SMILES): CNC(=O)[C@H](NC(=O)C(CCC(C)C)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C
InChIKey: SMXPIECMTBWEDK-AMVUTOCUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against recombinant matrix metalloprotease-1 (MMP-1).
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 514.65, ALogP 5.38, HBA 3, HBD 3, PSA 95.5, QED 0.33
Compound (SMILES): C=CCN1CN(c2ccccc2)C2(CCN(C3CCc4c(Cl)ccc(Cl)c4C3)CC2)C1=O
InChIKey: CAHRJFAYDOYKDX-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Competitive binding affinity against transfected HEK293 cells expressing human Opioid receptor like 1
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 470.44, ALogP 5.18, HBA 3, HBD 0, PSA 26.79, QED 0.58
Compound (SMILES): CN1CN(c2ccccc2)C2(CCN(C3CCc4c(Cl)ccc(Cl)c4C3)CC2)C1=O
InChIKey: KQCKYRUSOWOAAT-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Competitive binding affinity against transfected HEK293 cells expressing human Opioid receptor like 1
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 444.41, ALogP 4.62, HBA 3, HBD 0, PSA 26.79, QED 0.68
Compound (SMILES): O=C(c1ccccc1)c1ccc2c(c1)CNCC2
InChIKey: GUVHGKJGZBXGED-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro inhibitory activity against bovine adrenal phenylethanolamine N-methyl-transferase (PNMT)
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 237.3, ALogP 2.56, HBA 2, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCCNC(=O)CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: OXGFNSLGEPVGBN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Inhibition of dihydrofolate reductase (DHFR) from murine leukemia cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 525.53, ALogP 0.14, HBA 11, HBD 7, PSA 248.43, QED 0.15
Compound (SMILES): OCc1ccccc1
InChIKey: WVDDGKGOMKODPV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 108.14, ALogP 1.18, HBA 1, HBD 1, PSA 20.23, QED 0.57
Compound (SMILES): NCCCC(NC(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O
InChIKey: WNGBWNCQSARWSJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Compound was tested for its ability to inhibit purified dihydrofolate reductase(DHFR) from L1210/R81 cells
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 425.45, ALogP 0.12, HBA 10, HBD 6, PSA 208.05, QED 0.27
Compound (SMILES): CCCCCCCCCCC[C@H]1C(=O)O[C@@]2(CO)COC(=O)[C@@H]12
InChIKey: CLYFXUYFDGPOIX-RKVPGOIHSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Binding affinity (Ki) towards Protein kinase C
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 326.43, ALogP 2.98, HBA 5, HBD 1, PSA 72.83, QED 0.47
Compound (SMILES): CCCCCCCCCCCCCC(=O)C1CC(=O)O[C@H]1CO
InChIKey: VDRPZEYBPDFLJT-DAFXYXGESA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Binding affinity (Ki) towards Protein kinase C
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 326.48, ALogP 4.18, HBA 4, HBD 1, PSA 63.6, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)C2CCCc3c(OC)cccc32)CC1
InChIKey: CPGVFFIAFKTJQY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]YM-09151-2 from human Dopamine receptor D4.2 expressed in baculovirus Sf9 cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 423.56, ALogP 3.06, HBA 5, HBD 1, PSA 54.04, QED 0.74
Compound (SMILES): COc1ccc(-c2[nH]nc3c2C(=O)c2c(NC(=O)C(C)C)cccc2-3)cc1
InChIKey: JKYJMEJOTVNJIB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 361.4, ALogP 3.89, HBA 4, HBD 2, PSA 84.08, QED 0.58
Compound (SMILES): CCCCCCCCCCC[C@@H]1C(=O)O[C@]2(CO)COC(=O)[C@H]12
InChIKey: CLYFXUYFDGPOIX-RLFYNMQTSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Binding affinity (Ki) towards Protein kinase C
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 326.43, ALogP 2.98, HBA 5, HBD 1, PSA 72.83, QED 0.47
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCc3c(Cl)ccc(Cl)c3C1)CC2
InChIKey: GKBLBGBXCLKVGY-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Competitive binding affinity against transfected HEK293 cells expressing human Opioid receptor like 1
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 430.38, ALogP 4.28, HBA 3, HBD 1, PSA 35.58, QED 0.77
Compound (SMILES): N#Cc1cc(-c2ccc3c(c2)C2(CCCCC2)C(S)=N3)cs1
InChIKey: CRDUPEZGPAEXIK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration of progesterone receptor agonist induction of alkaline phosphatase activity in human T47D breast carcinoma cells
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 324.47, ALogP 5.46, HBA 3, HBD 1, PSA 36.15, QED 0.69
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@H]1CCc3c(Cl)ccc(Cl)c3C1)CC2
InChIKey: GKBLBGBXCLKVGY-KRWDZBQOSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Competitive binding affinity against transfected HEK293 cells expressing human Opioid receptor like 1
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 430.38, ALogP 4.28, HBA 3, HBD 1, PSA 35.58, QED 0.77
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCc3ccccc3C1)CC2
InChIKey: MYQZTWVEKPGPBV-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Competitive binding affinity against transfected HEK293 cells expressing human Opioid receptor like 1
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 361.49, ALogP 2.97, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): COC1C(CO)OC(n2c3c(Cl)cccc3c3c4c(c5c6cccc(Cl)c6[nH]c5c32)C(=O)NC4=O)C(O)C1O
InChIKey: QEHOIJJIZXRMAN-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 570.39, ALogP 3.25, HBA 8, HBD 5, PSA 146.04, QED 0.21
Compound (SMILES): Brc1ccc2c(c1)CNCC2
InChIKey: OYODEQFZAJVROF-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibition of bovine PNMT by radiochemical assay
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 212.09, ALogP 2.09, HBA 1, HBD 1, PSA 12.03, QED 0.69
Compound (SMILES): CN1C2CCC1[C@H](C(=O)C(F)(F)F)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: BZEWSQBMUDXXBU-FKZOYECMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibitory concentration against [3H]dopamine uptake
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 331.76, ALogP 4.04, HBA 2, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): CN1C2CCC1[C@H](C(O)C(F)(F)F)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: FSULAQVXMVICFX-DMRFDLNASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibitory concentration against [3H]dopamine uptake
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 333.78, ALogP 3.83, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CN1C2CCC1[C@@H]([C@@H](O)C(F)(F)F)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: FSULAQVXMVICFX-FJGURNMVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibitory concentration against [3H]dopamine uptake
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 333.78, ALogP 3.83, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIKey: QFMFYDYACBTMIQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in human CYP3A4 assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 365.44, ALogP 1.67, HBA 6, HBD 0, PSA 69.64, QED 0.57
Compound (SMILES): CCCCCCCCCCCCC1C(=O)O[C@@H](CO)[C@@]12CCC(=O)O2
InChIKey: LAVVYZYXBINMBD-KKOVZHJLSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Binding affinity (Ki) towards Protein kinase C
Measurement: Ki = 75300 nM (pChEMBL 4.119999885559082)
Descriptors: MW 354.49, ALogP 3.91, HBA 5, HBD 1, PSA 72.83, QED 0.42
Compound (SMILES): COc1ccccc1N1CCN(CCCCC2CCCc3c(OC)cccc32)CC1
InChIKey: FKAHRAYTSLFRRL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity measured on serotonin 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand.
Measurement: IC50 = 1.73 nM (pChEMBL 8.760000228881836)
Descriptors: MW 408.59, ALogP 5.12, HBA 4, HBD 0, PSA 24.94, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)C2CCCc3cccc(OC)c32)CC1
InChIKey: FQRDAWJJGHRRCG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]YM-09151-2 from human Dopamine receptor D4.2 expressed in baculovirus Sf9 cells
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 437.58, ALogP 3.45, HBA 5, HBD 1, PSA 54.04, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(CCC(=O)NC2CCCc3c(OC)cccc32)CC1
InChIKey: HGOXUQUWFDSTAA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]YM-09151-2 from human Dopamine receptor D4.2 expressed in baculovirus Sf9 cells
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 423.56, ALogP 3.41, HBA 5, HBD 1, PSA 54.04, QED 0.74
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccccc2)N2CC(C)NC(C)C2)cc1
InChIKey: GLCMBKIBJVASLX-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of binding of [3H]- -naltrindole (0.15 nM) to membranes from CHO cells expressing Opioid receptor delta 1
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 379.55, ALogP 3.94, HBA 3, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccccc2)N2CCNC3CCCCC32)cc1
InChIKey: KGERRRVIMYMABD-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of binding of [3H]- -naltrindole (0.15 nM) to membranes from CHO cells expressing Opioid receptor delta 1
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 405.59, ALogP 4.47, HBA 3, HBD 1, PSA 35.58, QED 0.77
Compound (SMILES): COc1cc(F)cc(-c2ccc3c(c2)C2(CCCCC2)C(S)=N3)c1
InChIKey: MLPXJNYJKQYTRC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration of progesterone receptor agonist induction of alkaline phosphatase activity in human T47D breast carcinoma cells
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 341.45, ALogP 5.68, HBA 2, HBD 1, PSA 21.59, QED 0.7
Compound (SMILES): Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C
InChIKey: PXWLVJLKJGVOKE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 230.31, ALogP 2.61, HBA 3, HBD 0, PSA 26.93, QED 0.78
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@@H](O)C1
InChIKey: BIIVYFLTOXDAOV-TYJDENFWSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of cyclin B activated Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): CC(=O)NCCCC(NC(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O
InChIKey: RQVSBXOGFNAFLR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Inhibition of dihydrofolate reductase (DHFR) from murine leukemia cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 467.49, ALogP 0.3, HBA 10, HBD 6, PSA 211.13, QED 0.22
Compound (SMILES): COc1ccccc1N1CCN(Cc2cccc(-c3ccccc3)c2)CC1
InChIKey: DVCLODHTUKEJQG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]YM-09151-2 from human Dopamine receptor D4.2 expressed in baculovirus Sf9 cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 358.49, ALogP 4.68, HBA 3, HBD 0, PSA 15.71, QED 0.66
Compound (SMILES): c1cc2c(c(N3CCNCC3)c1)OCCO2
InChIKey: WVLHGCRWEHCIOT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A receptor
Measurement: Ki = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 220.27, ALogP 0.87, HBA 4, HBD 1, PSA 33.73, QED 0.76
Compound (SMILES): CC(C)N1CCN(c2cccc3ccoc23)CC1
InChIKey: QWKFIUGESANBKT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of radioligand [3H]2-(di-N-propylamino)-8-hydroxytetralin from 5-hydroxytryptamine 1A receptor in rat frontal cortex homogenate
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 244.34, ALogP 2.96, HBA 3, HBD 0, PSA 19.62, QED 0.81
Compound (SMILES): O=C(O)CCCC/C=C(\c1ccccc1)c1cccnc1
InChIKey: UWPBQLKEHGGKKD-GZTJUZNOSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibitory activity against human microsomal thromboxane synthase.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 281.36, ALogP 4.16, HBA 2, HBD 1, PSA 50.19, QED 0.78
Compound (SMILES): Cc1c(Cn2ccnc2)c2ccccc2n1CCC(=O)O
InChIKey: DEQLGSOHGTZKFB-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: Compound was tested for TXA2 receptor antagonism by measuring its ability to inhibit contraction of rat aorta induced by the stable TXA2 agonist U-46,619 at 1 umol
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 283.33, ALogP 2.67, HBA 4, HBD 1, PSA 60.05, QED 0.78
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1Cc3ccccc3C1)CC2
InChIKey: CQRVSNCDRSTFOM-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Competitive binding affinity against transfected HEK293 cells expressing human Opioid receptor like 1
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 347.46, ALogP 2.58, HBA 3, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): O=C(CN1CN(c2ccccc2)C2(CCN(C3CCc4cccc(Cl)c4C3)CC2)C1=O)c1ccccc1
InChIKey: XDBSOVFDSPYHQJ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Competitive binding affinity against transfected HEK293 cells expressing human Opioid receptor like 1
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 514.07, ALogP 5.22, HBA 4, HBD 0, PSA 43.86, QED 0.44
Compound (SMILES): CN1CC=C(c2c[nH]c3ccc(C#N)cc23)CC1
InChIKey: HNOKHIURIJOQKM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 237.31, ALogP 2.76, HBA 2, HBD 1, PSA 42.82, QED 0.83
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]cc(C3=CCNCC3)c2c1
InChIKey: KGYMINZNPVBXCA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat cortex 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 243.27, ALogP 2.45, HBA 3, HBD 2, PSA 70.96, QED 0.63
Compound (SMILES): CN1CC=C(c2c[nH]c3ccc(-c4ccc(F)cc4)cc23)CC1
InChIKey: ZEULFOJMAYGJNV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 69.02 nM (pChEMBL 7.159999847412109)
Descriptors: MW 306.38, ALogP 4.69, HBA 1, HBD 1, PSA 19.03, QED 0.73
Compound (SMILES): c1ccc(C2(c3ccccc3)OCC(C3CCCCN3)O2)cc1
InChIKey: HGKAMARNFGKMLC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 opioid receptor from guinea pig brain cortex after 150 mins by scintillation counting
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 309.41, ALogP 3.45, HBA 3, HBD 1, PSA 30.49, QED 0.94
Compound (SMILES): COc1cccc(C(=O)CCCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: ZWHFVXLGTWFJQQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]YM-09151-2 from human Dopamine receptor D4.2 expressed in baculovirus Sf9 cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 382.5, ALogP 3.88, HBA 5, HBD 0, PSA 42.01, QED 0.49
Compound (SMILES): c1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: RAQPOZGWANIDQT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity was determined at the Serotonin transporter labeled with radioligand [125 I] RTI-55
Measurement: IC50 = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 414.59, ALogP 5.04, HBA 3, HBD 0, PSA 15.71, QED 0.46
Compound (SMILES): COc1ccccc1N1CCN(CCCCNCc2ccccc2)CC1
InChIKey: AOGPYABYOBPYIK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 353.51, ALogP 3.39, HBA 4, HBD 1, PSA 27.74, QED 0.7
Compound (SMILES): O=C1N(CCO)CN(c2ccccc2)C12CCN(C1CCc3cccc(Cl)c3C1)CC2
InChIKey: WYIKDGQRKDCMOA-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Competitive binding affinity against transfected HEK293 cells expressing human Opioid receptor like 1
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 439.99, ALogP 3.33, HBA 4, HBD 1, PSA 47.02, QED 0.79
Compound (SMILES): O=C1N(Cc2ccccc2)CN(c2ccccc2)C12CCN(C1CCc3c(Cl)ccc(Cl)c3C1)CC2
InChIKey: RZYITGJRSITIGE-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Competitive binding affinity against transfected HEK293 cells expressing human Opioid receptor like 1
Measurement: Ki = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 520.5, ALogP 6.19, HBA 3, HBD 0, PSA 26.79, QED 0.41
Compound (SMILES): CCCCCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(=O)O[C@H]1CO
InChIKey: JNFFRDGWOKMCKH-YADHBBJMSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Binding affinity (Ki) towards Protein kinase C
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 412.61, ALogP 5.86, HBA 5, HBD 1, PSA 72.83, QED 0.21
Compound (SMILES): COc1cccc(C(=O)CCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: XGXUWJSIDSMGFX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]YM-09151-2 from human Dopamine receptor D4.2 expressed in baculovirus Sf9 cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 368.48, ALogP 3.49, HBA 5, HBD 0, PSA 42.01, QED 0.67
Compound (SMILES): CCCCCCCCCCC(=O)O[C@@H]1CC(=O)O[C@H]1CO
InChIKey: XURQHWANHULUKZ-KGLIPLIRSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Binding affinity (Ki) towards Protein kinase C
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 300.4, ALogP 2.74, HBA 5, HBD 1, PSA 72.83, QED 0.47
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc13)CCCC2
InChIKey: OPHRUEOXIZROLM-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against human transporter MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 422.48, ALogP 3.28, HBA 6, HBD 0, PSA 60.98, QED 0.65
Compound (SMILES): COc1ccc(CCN2CCN(c3ncnc4c(C#N)c5n(c34)CCCC5)CC2)cc1
InChIKey: MLKDONXIFXRJQV-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory concentration against multidrug resistance associated protein 1
Measurement: IC50 >= 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 416.53, ALogP 3.01, HBA 7, HBD 0, PSA 70.21, QED 0.64
Compound (SMILES): CSc1ncnc2c1ncn2C1OC(CO)C(O)C1O
InChIKey: ZDRFDHHANOYUTE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 298.32, ALogP -0.84, HBA 9, HBD 3, PSA 113.52, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccn(-c3ccccc3)c2)CC1
InChIKey: UPXJKNQVKALXKP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity was measured at the cloned human Dopamine receptor D4.2 using [3H]YM-09151-2 as radioligand.
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 347.46, ALogP 3.81, HBA 4, HBD 0, PSA 20.64, QED 0.7
Compound (SMILES): COc1ccccc1/C=C/c1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIKey: XCIGERFQHDEQOA-MDZDMXLPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity against Adenosine A1 receptor in rat brain using [3H]- PIA as radioligand
Measurement: Ki = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 326.36, ALogP 1.15, HBA 7, HBD 0, PSA 71.05, QED 0.72
Compound (SMILES): CN(C)CCc1c[nH]c2ccc3c(c12)CCCO3
InChIKey: RMMYVKPVLLBYDW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro inhibitory concentration required against [3H]8-OH-DPAT binding to cloned human 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 562 nM (pChEMBL 6.25)
Descriptors: MW 244.34, ALogP 2.6, HBA 2, HBD 1, PSA 28.26, QED 0.9
Compound (SMILES): COc1cccc2c1CC(N1CCCCC1)CC2
InChIKey: HCJYDYHERNLKNX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 245.37, ALogP 3.04, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): COc1cc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc(OC)c1OC(C)=O
InChIKey: PRJMFEGTCRNAOU-BQYQJAHWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity against Adenosine A1 receptor in rat brain using [3H]- PIA as radioligand
Measurement: Ki = 6330 nM (pChEMBL 5.199999809265137)
Descriptors: MW 414.42, ALogP 1.08, HBA 10, HBD 0, PSA 106.58, QED 0.45
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1cccc(-c2c(OS(=O)(=O)C(F)(F)F)cccc2OS(=O)(=O)C(F)(F)F)c1-3
InChIKey: PNFSZBQKXYOEES-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5-HT from rat 5-hydroxytryptamine 7 receptor expressed in CHO cells
Measurement: Ki = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 607.55, ALogP 5.56, HBA 7, HBD 0, PSA 89.98, QED 0.21
Compound (SMILES): O=C(NCC(F)(F)F)C1(CCCCP(=O)(OCc2ccccn2)OCc2ccccn2)c2ccccc2-c2ccccc21
InChIKey: ISWOQHZTAOFRKD-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Bos taurus
UniProt: P55156
Assay: Inhibitory activity against microsomal triglyceride transfer protein (MTP)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 609.59, ALogP 7.22, HBA 6, HBD 1, PSA 90.41, QED 0.13
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(NCc2ccncc2)cc1-c1cccc2ccccc12)C(=O)O
InChIKey: UPLOQONPZIFQRI-MHZLTWQESA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: In vitro inhibition of [3H]GGPP incorporation into H-Ras-CVLL by Geranylgeranyl transferase type I
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 467.57, ALogP 5.74, HBA 4, HBD 3, PSA 91.32, QED 0.29
Compound (SMILES): O=CC(Cc1ccccc1)NC(=O)c1ccccc1CCc1ccccc1
InChIKey: IUSFYNHYZUZLBF-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of calpain, using human mu-calpain isolated from erythrocytes and Suc-Leu-Tyr-AMC as the fluorogenic substrate
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 357.45, ALogP 4.01, HBA 2, HBD 1, PSA 46.17, QED 0.62
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCc3ccccc31)CC2
InChIKey: NKJVDKFKDYMREK-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Competitive binding affinity against transfected HEK293 cells expressing Opioid receptor like 1
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 361.49, ALogP 3.49, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): Cn1c(=O)c2nc(-c3ccc(OCC(=O)O)cc3)[nH]c2n(C)c1=O
InChIKey: FDRWMRLSMYCJTH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat cerebral cortical membranes by [3H]cyclohexyladenosine displacement.
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 330.3, ALogP 0.09, HBA 7, HBD 2, PSA 119.21, QED 0.7
Compound (SMILES): Cc1cccc(CCCOP(=O)(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)OCCCc2cccc(C)n2)n1
InChIKey: AGWYBRTZZKJKPD-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Bos taurus
UniProt: P55156
Assay: Inhibitory activity against microsomal triglyceride transfer protein (MTP)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 693.75, ALogP 8.7, HBA 6, HBD 1, PSA 90.41, QED 0.09
Compound (SMILES): Cc1ccc(NC(=O)COc2ccc(-c3nc4c(=O)n(C)c(=O)n(C)c4[nH]3)cc2)cc1
InChIKey: JTUSFHCKBNBIHL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat cerebral cortical membranes by [3H]cyclohexyladenosine displacement.
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 419.44, ALogP 1.95, HBA 7, HBD 2, PSA 111.01, QED 0.51
Compound (SMILES): CCCCOP(=O)(CCCSc1nc2ccc(OCC)cc2n1C)OCCCC
InChIKey: RMFHCQRPSVYERQ-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Bos taurus
UniProt: P55156
Assay: Inhibitory activity against microsomal triglyceride transfer protein (MTP)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 442.56, ALogP 6.28, HBA 7, HBD 0, PSA 62.58, QED 0.18
Compound (SMILES): CCCCOP(=O)(CCCSc1nc2cc(OCC)ccc2[nH]1)OCCCC
InChIKey: VIUMCZBURCXGGD-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Bos taurus
UniProt: P55156
Assay: Inhibitory activity against microsomal triglyceride transfer protein (MTP)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 428.54, ALogP 6.27, HBA 6, HBD 1, PSA 73.44, QED 0.2
Compound (SMILES): CCCCOP(=O)(CCCSc1nc2ccc(OCC)cc2o1)OCCCC
InChIKey: FEIDTVFIQDHLML-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Bos taurus
UniProt: P55156
Assay: Inhibitory activity against microsomal triglyceride transfer protein (MTP)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 429.52, ALogP 6.54, HBA 7, HBD 0, PSA 70.79, QED 0.18
Compound (SMILES): CN1CC=C(c2c[nH]c3ccc(OCc4ccccc4)cc23)CC1
InChIKey: OCAMKBXBVVFIRI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 110.92 nM (pChEMBL 6.960000038146973)
Descriptors: MW 318.42, ALogP 4.47, HBA 2, HBD 1, PSA 28.26, QED 0.77
Compound (SMILES): CN1CC=C(c2c[nH]c3ccc(CO)cc23)CC1
InChIKey: BLPACQACEQEYPL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 242.32, ALogP 2.38, HBA 2, HBD 2, PSA 39.26, QED 0.85
Compound (SMILES): CN1CC=C(c2c[nH]c3ccccc23)CC1
InChIKey: IUENQRYBZHHPBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 145.88 nM (pChEMBL 6.840000152587891)
Descriptors: MW 212.3, ALogP 2.89, HBA 1, HBD 1, PSA 19.03, QED 0.77
Compound (SMILES): CCCn1c(=O)c2c(nc(/C=C/c3cccc([N+](=O)[O-])c3)n2C)n(CCC)c1=O
InChIKey: FSQZXSLHVPLXTR-MDZDMXLPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity against Adenosine A1 receptor in rat brain using [3H]- PIA as radioligand
Measurement: Ki = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 397.44, ALogP 2.8, HBA 8, HBD 0, PSA 104.96, QED 0.45
Compound (SMILES): CN[C@H](CS)CCC(=O)O
InChIKey: ZIGWTPVREAUSPY-YFKPBYRVSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q07075
Assay: Inhibition of aminopeptidase A (APA)
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 163.24, ALogP 0.37, HBA 3, HBD 3, PSA 49.33, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(NCc2ncc[nH]2)cc1-c1cccc2ccccc12)C(=O)O
InChIKey: WKLYKVGIWYWSHH-DEOSSOPVSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: In vitro inhibition of [3H]GGPP incorporation into H-Ras-CVLL by Geranylgeranyl transferase type I
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 456.55, ALogP 5.07, HBA 4, HBD 4, PSA 107.11, QED 0.28
Compound (SMILES): N[C@@H](CS)CCC(=O)O
InChIKey: AOIHJKREJFPKDL-SCSAIBSYSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q07075
Assay: Inhibition of aminopeptidase A (APA)
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 149.22, ALogP 0.11, HBA 3, HBD 3, PSA 63.32, QED 0.5
Compound (SMILES): N[C@H](CS)CCC(=O)O
InChIKey: AOIHJKREJFPKDL-BYPYZUCNSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q07075
Assay: Inhibition of aminopeptidase A (APA)
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 149.21, ALogP 0.11, HBA 3, HBD 3, PSA 63.32, QED 0.5
Compound (SMILES): CC1c2cc3c(C(F)(F)F)cc(O)nc3cc2NC[C@@H]1C
InChIKey: GRGCFVNQPFBNIA-JAMMHHFISA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity to the human androgen receptor (hAR) in CV-1 cells
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 296.29, ALogP 4.12, HBA 3, HBD 2, PSA 45.15, QED 0.77
Compound (SMILES): O=CC(Cc1ccccc1)NC(=O)c1ccccc1OCc1ccc2ccccc2c1
InChIKey: PWLXPCOJWHTVMB-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of calpain, using human mu-calpain isolated from erythrocytes and Suc-Leu-Tyr-AMC as the fluorogenic substrate
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 409.49, ALogP 4.96, HBA 3, HBD 1, PSA 55.4, QED 0.42
Compound (SMILES): O=CC(Cc1ccccc1)NC(=O)c1ccccc1Cc1ccccc1
InChIKey: WTIJOIQDGSVDFV-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of calpain, using human mu-calpain isolated from erythrocytes and Suc-Leu-Tyr-AMC as the fluorogenic substrate
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 343.43, ALogP 3.82, HBA 2, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): O=CC(Cc1ccccc1)NC(=O)c1ccccc1Cc1ccc2ccccc2c1
InChIKey: OKDFLTXGPQUTTG-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of calpain, using human mu-calpain isolated from erythrocytes and Suc-Leu-Tyr-AMC as the fluorogenic substrate
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 393.49, ALogP 4.97, HBA 2, HBD 1, PSA 46.17, QED 0.45
Compound (SMILES): COc1cccc(OC)c1-c1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: CCSCYJFJDDPPKK-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5-HT from rat 5-hydroxytryptamine 7 receptor expressed in CHO cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 371.48, ALogP 5.12, HBA 3, HBD 0, PSA 21.7, QED 0.64
Compound (SMILES): C=C[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)cc1)N2C
InChIKey: IABCSXAJRAMENM-PWUWZPNHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibitory concentration against [3H]dopamine uptake
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 261.8, ALogP 4.09, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): C=CCn1c(=O)c2c(nc(/C=C/c3cc(OC)c(OC)c(OC)c3)n2C)n(CC=C)c1=O
InChIKey: PKXGLVDAOOCYSL-MDZDMXLPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor from guinea pig forebrain membranes, using N6-[3H]cyclohexyladenosine as radioligand.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 438.48, ALogP 2.46, HBA 9, HBD 0, PSA 89.51, QED 0.48
Compound (SMILES): Cn1c(=O)c2nc(/C=C/c3cccc(C(F)(F)F)c3)[nH]c2n(C)c1=O
InChIKey: IVFJCYAWKDYFHF-VOTSOKGWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity against Adenosine A1 receptor in rat brain using [3H]- PIA as radioligand
Measurement: Ki = 881 nM (pChEMBL 6.050000190734863)
Descriptors: MW 350.3, ALogP 2.15, HBA 5, HBD 1, PSA 72.68, QED 0.77
Compound (SMILES): COc1ccccc1/C=C/c1nc2c(=O)n(C)c(=O)n(C)c2[nH]1
InChIKey: CMMKZOTUODHMLR-CMDGGOBGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity against Adenosine A1 receptor in rat brain using [3H]- PIA as radioligand
Measurement: Ki = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 312.33, ALogP 1.14, HBA 6, HBD 1, PSA 81.91, QED 0.79
Compound (SMILES): COc1cccc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1
InChIKey: MPNIDJAZNSFKDZ-CMDGGOBGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity against Adenosine A1 receptor in rat brain using [3H]- PIA as radioligand
Measurement: Ki = 5430 nM (pChEMBL 5.260000228881836)
Descriptors: MW 326.36, ALogP 1.15, HBA 7, HBD 0, PSA 71.05, QED 0.72
Compound (SMILES): CCCN(CCC)C1CCc2cccc(C)c2C1
InChIKey: LHGMAZXBORAQSD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 245.41, ALogP 3.97, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CCCN(CCC)C1CCc2cccc(CO)c2C1
InChIKey: CLSQJKUQFIXCRI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 261.41, ALogP 3.16, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): CC(=O)Oc1ccc2[nH]cc(C3=CCN(C)CC3)c2c1
InChIKey: VUSHUJJMAWIKFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 270.33, ALogP 2.81, HBA 3, HBD 1, PSA 45.33, QED 0.67
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4c(c5ccccc5n4Cc4cccc(N=C=S)c4)C[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: JQKFCNUCPHRFHS-KZRDDEGVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Tested for binding affinity against delta1 opioid receptor using [3H]-DPDPE as a radioligand in the guinea pig brain membranes.
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 561.71, ALogP 5.83, HBA 7, HBD 2, PSA 70.22, QED 0.24
Compound (SMILES): CCn1c(=O)c2c(nc(/C=C/c3cc(OC)c(OC)c(OC)c3)n2C)n(CC)c1=O
InChIKey: ZUVCBMUGYDVTKR-MDZDMXLPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity against Adenosine A1 receptor in rat brain using [3H]- PIA as radioligand
Measurement: Ki = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 414.46, ALogP 2.13, HBA 9, HBD 0, PSA 89.51, QED 0.59
Compound (SMILES): NC(CS)CC1CCC(C(=O)O)CC1
InChIKey: RLDUDDHTMXECQI-UHFFFAOYSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q07075
Assay: Inhibition of aminopeptidase A (APA)
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 217.33, ALogP 1.52, HBA 3, HBD 3, PSA 63.32, QED 0.63
Compound (SMILES): NC(CS)c1cccc(C(=O)O)c1
InChIKey: XXFXAJCNQGKIDX-UHFFFAOYSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q07075
Assay: Inhibition of aminopeptidase A (APA)
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 197.26, ALogP 1.31, HBA 3, HBD 3, PSA 63.32, QED 0.64
Compound (SMILES): CCn1c(=O)c2nc(/C=C/c3cc(OC)c(OC)c(OC)c3)[nH]c2n(CC)c1=O
InChIKey: LQQAQBSWFBFMOU-CMDGGOBGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity against Adenosine A1 receptor in rat brain using [3H]- PIA as radioligand
Measurement: Ki = 852 nM (pChEMBL 6.070000171661377)
Descriptors: MW 400.44, ALogP 2.12, HBA 8, HBD 1, PSA 100.37, QED 0.65
Compound (SMILES): NC(CC(=O)NO)Cc1ccccc1
InChIKey: KCSLYCLCRVWUOZ-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of [3H]Leu-enkephalin binding to Aminopeptidase N from hog kidney
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 194.23, ALogP 0.45, HBA 3, HBD 3, PSA 75.35, QED 0.48
Compound (SMILES): CCC1(CC)CCNc2cc3nc(O)cc(C(F)(F)F)c3cc21
InChIKey: CZKZCZAZGXEUOT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity to the human androgen receptor (hAR) in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.35, ALogP 4.83, HBA 3, HBD 2, PSA 45.15, QED 0.83
Compound (SMILES): CC1(C)CCNc2cc3nc(O)cc(C(F)(F)F)c3cc21
InChIKey: MRXWVIQNUDAZDD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity to the human androgen receptor (hAR) in CV-1 cells
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 296.29, ALogP 4.05, HBA 3, HBD 2, PSA 45.15, QED 0.77
Compound (SMILES): Oc1cc(C(F)(F)F)c2cc3c(cc2n1)NCCC3c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ZTMLPPUXYPZSFW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity to the human androgen receptor (hAR) in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.33, ALogP 6.94, HBA 3, HBD 2, PSA 45.15, QED 0.37
Compound (SMILES): Cc1cccc(C#N)c1-c1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: APEZAWGOFKUHCA-JOCHJYFZSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human 5-hydroxytryptamine 7 receptor
Measurement: Ki = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 350.47, ALogP 5.29, HBA 2, HBD 0, PSA 27.03, QED 0.6
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2ncccn2)CC1
InChIKey: XLQQUUINDFSCOH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 357.46, ALogP 1.31, HBA 6, HBD 0, PSA 69.64, QED 0.76
Compound (SMILES): OC(Cc1ccccc1)CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: GJDQYWYMCFMZIM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 466.57, ALogP 4.29, HBA 4, HBD 1, PSA 35.94, QED 0.48
Compound (SMILES): COc1ccccc1CCCN(C)C
InChIKey: WMSXHWSCPPUPIG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of compound towards 5-hydroxytryptamine 1A receptor in rat striatal membranes by [3H]OH-DPAT displacement.
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 193.29, ALogP 2.19, HBA 2, HBD 0, PSA 12.47, QED 0.71
Compound (SMILES): Cn1c(=O)c2c(nc(/C=C/c3cccc(C(F)(F)F)c3)n2C)n(C)c1=O
InChIKey: HLLDMHFNBJJFDH-BQYQJAHWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity against Adenosine A1 receptor in rat brain using [3H]- PIA as radioligand
Measurement: Ki = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 364.33, ALogP 2.16, HBA 6, HBD 0, PSA 61.82, QED 0.7
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCCP(=O)(O)O)C(=O)O)cc3)cnc2n1
InChIKey: KXKMDFKRBKTDDZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Inhibition of dihydrofolate reductase (DHFR) in mouse L1210 leukemia cells
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 490.42, ALogP 0.34, HBA 10, HBD 7, PSA 239.56, QED 0.19
Compound (SMILES): CC[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)cc1)N2C
InChIKey: JTJFHBTZULUOQN-PWUWZPNHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibitory concentration against [3H]dopamine uptake
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 263.81, ALogP 4.32, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1cccc2ccccc12
InChIKey: XVWPFYDMUFBHBF-CLOONOSVSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition binding constant Geranylgeranyl transferase type I
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 479.65, ALogP 4.49, HBA 6, HBD 4, PSA 93.45, QED 0.25
Compound (SMILES): NC(CS)Cc1cccc(C(=O)O)c1
InChIKey: DVXKPHBACCWBAL-UHFFFAOYSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q07075
Assay: Inhibition of aminopeptidase A (APA)
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 211.29, ALogP 1.18, HBA 3, HBD 3, PSA 63.32, QED 0.66
Compound (SMILES): COc1ccc(N2C(=O)[C@@H]3C(c4ccccc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1
InChIKey: WSYVCAZLQKSAFH-LGTSYYJHSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Streptococcus pyogenes serotype M18 (strain MGAS8232)
UniProt: Q8P1K1
Assay: Inhibitory activity against phenylalanyl-tRNA synthetase from Enterococcus faecalis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 453.45, ALogP 3.39, HBA 6, HBD 0, PSA 89.98, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(N)cc2)CC1
InChIKey: YEBRKBPRLIBJQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor of rat hippocampus using [3H]-8-hydroxy-2-(di-n-propylamine) tetralin (8-OH-DPAT) as a radioligand
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 382.51, ALogP 2.61, HBA 5, HBD 2, PSA 70.83, QED 0.54
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2ccccn2)CC1
InChIKey: UTDJMLXGDUTUMF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 400.5, ALogP 1.83, HBA 6, HBD 0, PSA 73.82, QED 0.69
Compound (SMILES): CC/N=C(\S)N/N=C/c1cc2c(c(O)c1C(=O)O)-c1c(O)c3c(c(OC)c1CC2)C(=O)c1c(cc(O)c(C)c1O)C3=O
InChIKey: KWQPUWOZNMLMEM-LODFRUGASA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity againist Estrone sulfatase from MCF-7 cells (placental microsomes)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 591.6, ALogP 3.29, HBA 10, HBD 7, PSA 198.34, QED 0.08
Compound (SMILES): CCC/N=C(\S)N/N=C/c1cc2c(c(O)c1C(=O)O)-c1c(O)c3c(c(OC)c1CC2)C(=O)c1c(cc(O)c(C)c1O)C3=O
InChIKey: CHYCYRDKCWPBIP-INRUPRTJSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity againist Estrone sulfatase from MCF-7 cells (placental microsomes)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 605.62, ALogP 3.68, HBA 10, HBD 7, PSA 198.34, QED 0.07
Compound (SMILES): CN/C(S)=N/N=C/c1cc2c(c(O)c1C(=O)O)-c1c(O)c3c(c(OC)c1CC2)C(=O)c1c(cc(O)c(C)c1O)C3=O
InChIKey: GNMGEMXJINLKFD-BEJOPBHTSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity againist Estrone sulfatase from MCF-7 cells (placental microsomes)
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 577.57, ALogP 2.9, HBA 10, HBD 7, PSA 198.34, QED 0.08