lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccoc1CC/N=C(\S)Nc1ccc(Cl)cn1
InChIKey: FJELSMKNWJAVBM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Cys181) HIV-1 (IIIB) RT
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 299.76, ALogP 3.41, HBA 3, HBD 2, PSA 50.42, QED 0.52
Compound (SMILES): O=C(CCN1CCN(c2ccc(Cl)cc2)CC1)c1csc2ccccc12
InChIKey: AEOGPKNAMFVZTP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 384.93, ALogP 4.95, HBA 4, HBD 0, PSA 23.55, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCC(=O)c2csc3ccccc23)CC1
InChIKey: VFVYVWQENQPQHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Affinity at 5-hydroxytryptamine 1D receptor (For sumatriptan = Ki (nM)-12+/-1.9)
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 380.51, ALogP 4.3, HBA 5, HBD 0, PSA 32.78, QED 0.6
Compound (SMILES): O=C(CCN1CCN(c2ccccc2O)CC1)c1ccc2ccccc2c1
InChIKey: UNMXNUUYLCZEGC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at 5HT1A
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 360.46, ALogP 3.94, HBA 4, HBD 1, PSA 43.78, QED 0.7
Compound (SMILES): COc1ccc(N2CCN(CCC(Oc3ccc(C(F)(F)F)cc3)c3ccccc3)CC2)cc1
InChIKey: LDDSHOSYEDBQET-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 470.54, ALogP 6.05, HBA 4, HBD 0, PSA 24.94, QED 0.4
Compound (SMILES): COc1ccc(N2CCN(CCC(O)c3ccccc3)CC2)cc1
InChIKey: XJDBPHRIKPQDFL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 326.44, ALogP 2.94, HBA 4, HBD 1, PSA 35.94, QED 0.89
Compound (SMILES): Cc1ccc2oc(-c3ccccc3)cc(=O)c2c1
InChIKey: NOQJBXPAMJLUSS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 236.27, ALogP 3.77, HBA 2, HBD 0, PSA 30.21, QED 0.64
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3sc(C#N)cc3Br)cc21
InChIKey: CSRWPEVBPMBABI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against human progesterone receptor (hPR) in T47D human breast cancer cell line
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 359.29, ALogP 5.66, HBA 3, HBD 1, PSA 35.82, QED 0.71
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3ccc(C#N)s3)cc21
InChIKey: LSOBAHZDRVSYKZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Human progesterone receptor (hPR) agonist activity in T47D human breast cancer cell line
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 280.4, ALogP 4.89, HBA 3, HBD 1, PSA 35.82, QED 0.81
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3ccc([N+](=O)[O-])s3)cc21
InChIKey: DCFLRZWZJAAAGE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against human progesterone receptor (hPR) in T47D human breast cancer cell line
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 300.38, ALogP 4.93, HBA 4, HBD 1, PSA 55.17, QED 0.63
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)Cc2cc(NC(=O)CCCCCCCCCCCCC(=O)Nc3ccc4c(c3)N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)C4)ccc2N1C
InChIKey: QZVQSVZEEJEZSI-YXRKCGNLSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Binding affinity for human Protein kinase C alpha with [Ca2+]
Measurement: Kd = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 777.06, ALogP 5.93, HBA 8, HBD 6, PSA 163.34, QED 0.1
Compound (SMILES): O=C(CCNC(=O)c1ccccc1)OC(=O)CCNC(=O)c1ccccc1
InChIKey: CNDRARDTWAJOKU-UHFFFAOYSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Inhibitory activity against porcine pancreatic elastase (PPE)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 368.39, ALogP 1.7, HBA 5, HBD 2, PSA 101.57, QED 0.55
Compound (SMILES): COc1ccc(/C=C2\CCCN=C2c2cccnc2)c(OC)c1
InChIKey: RPYWXZCFYPVCNQ-RVDMUPIBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [125I]alpha-bungarotoxin binding to rat nicotinic acetylcholine receptor alpha7
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 308.38, ALogP 3.77, HBA 4, HBD 0, PSA 43.71, QED 0.86
Compound (SMILES): COc1cc(C[C@@H](C)N)c(OC)cc1I
InChIKey: BGMZUEKZENQUJY-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro inhibition of [125I]DOI binding to 5-hydroxytryptamine 2A receptor in rat cerebral cortex
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 321.16, ALogP 2.2, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): CC1Cn2c(O)nc3cccc(c32)CN1
InChIKey: GTNCOIIPIKEYMW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Cross Resistance (antiviral activity) with L100I (Non nucleoside reverse transcriptase inhibitor) resistant HIV isolate from cytopathic cell killing assay
Measurement: EC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 203.25, ALogP 1.23, HBA 4, HBD 2, PSA 50.08, QED 0.68
Compound (SMILES): Fc1ccc([Si]2(c3ccc(F)cc3)CCC(N3CCN(c4ccccc4)CC3)C2)cc1
InChIKey: SUBRNIMHHUWIJU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards histamine H1 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 434.61
Compound (SMILES): CCCNC1CCc2ccc(O)cc2C1
InChIKey: NBGJODUAUISAEF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity was evaluated by calculating competition for [3H]N-0437 binding on Dopamine receptor D2L of CHO K-1 cells
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 205.3, ALogP 2.25, HBA 2, HBD 2, PSA 32.26, QED 0.79
Compound (SMILES): NC1CCc2ccc(O)cc2C1
InChIKey: VIYAPIMIOKKYNF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D4.2 of CHO K-1 cells.
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 163.22, ALogP 1.21, HBA 2, HBD 2, PSA 46.25, QED 0.6
Compound (SMILES): CCCN(CCc1cccs1)[C@H]1CCc2ccc(OC)cc2C1
InChIKey: OWXFTDUHWKXJTL-SFHVURJKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity was evaluated by calculating competition for [3H]N-0437 binding on Dopamine receptor D2L of CHO K-1 cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 329.51, ALogP 4.57, HBA 3, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): O[C@@H]1[C@H](NC[C@@H]2COc3ccccc3O2)CC[C@H]1Oc1ccccc1
InChIKey: STBHTUOPFMOXDX-XNFNUYLZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-hydroxy-2-(di-n-propylamino)tetralin from human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 341.41, ALogP 2.39, HBA 5, HBD 2, PSA 59.95, QED 0.87
Compound (SMILES): O[C@H]1[C@@H](NC[C@@H]2COc3ccccc3O2)CC[C@@H]1Oc1ccccc1
InChIKey: STBHTUOPFMOXDX-LPWQTFTOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-hydroxy-2-(di-n-propylamino)tetralin from human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 341.41, ALogP 2.39, HBA 5, HBD 2, PSA 59.95, QED 0.87
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)c2c(c1OC)OC(C1CC1)C=C2
InChIKey: HWJPWWYTGBZDEG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 354.41, ALogP 2.43, HBA 7, HBD 2, PSA 105.51, QED 0.85
Compound (SMILES): CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3
InChIKey: YLXDSYKOBKBWJQ-LBPRGKRZSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.35, ALogP 2.57, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): CCCNC1CCc2c(O)cccc2C1
InChIKey: VCYPZWCFSAHTQT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity was evaluated by calculating competition for [3H]N-0437 binding on Dopamine receptor D2L of CHO K-1 cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 205.3, ALogP 2.25, HBA 2, HBD 2, PSA 32.26, QED 0.79
Compound (SMILES): NC1CCc2c(O)cccc2C1
InChIKey: AUBNLLGXUCCYFZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D4.2 of CHO K-1 cells.
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 163.22, ALogP 1.21, HBA 2, HBD 2, PSA 46.25, QED 0.6
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCN4CCOCC4)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: QNIMLRHYPMIYSE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer by isolated Fibroblast growth factor receptor 1.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 522.65, ALogP 4.37, HBA 8, HBD 3, PSA 109.87, QED 0.36
Compound (SMILES): O[C@@H]1[C@H](NC[C@H]2COc3ccccc3O2)CC[C@H]1Oc1ccccc1
InChIKey: STBHTUOPFMOXDX-LNKGRISISA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-hydroxy-2-(di-n-propylamino)tetralin from human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 5.495 nM (pChEMBL 8.260000228881836)
Descriptors: MW 341.41, ALogP 2.39, HBA 5, HBD 2, PSA 59.95, QED 0.87
Compound (SMILES): O[C@H]1[C@@H](NC[C@H]2COc3ccccc3O2)CC[C@@H]1Oc1ccccc1
InChIKey: STBHTUOPFMOXDX-FVCZOJIISA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-hydroxy-2-(di-n-propylamino)tetralin from human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 0.8318 nM (pChEMBL 9.079999923706055)
Descriptors: MW 341.41, ALogP 2.39, HBA 5, HBD 2, PSA 59.95, QED 0.87
Compound (SMILES): COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C
InChIKey: YREYEVIYCVEVJK-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.45, ALogP 2.99, HBA 5, HBD 1, PSA 83.09, QED 0.49
Compound (SMILES): CN(C)CCCOc1ccc(-c2ccccc2)cc1
InChIKey: ITTYRYJIHNHJBL-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Tested for Oxidosqualene-lanosterol cyclase inhibition in Trypanosoma cruzi
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 255.36, ALogP 3.68, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): CCCN(C)C1CCc2ccc(O)cc2C1
InChIKey: UKKJJXAEHLPZSM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity was evaluated by calculating competition for [3H]N-0437 binding on Dopamine receptor D2L of CHO K-1 cells
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 219.33, ALogP 2.59, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CCN(C)C1CCc2ccc(O)cc2C1
InChIKey: MXGQNMMTNCYAQF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity was evaluated by calculating competition for [3H]N-0437 binding on Dopamine receptor D2L of CHO K-1 cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 205.3, ALogP 2.2, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): CN(C)C1CCc2ccc(O)cc2C1
InChIKey: YVQFTRVYMAREIA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity was evaluated by calculating competition for [3H]N-0437 binding on Dopamine receptor D2L of CHO K-1 cells
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 191.27, ALogP 1.81, HBA 2, HBD 1, PSA 23.47, QED 0.73
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O
InChIKey: IJHCWGDIGBABKC-RFAQCYHYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards Cholecystokinin type B receptor (CCK-B) receptor was determined
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 1075.19
Compound (SMILES): COC(=O)c1c(O)cccc1OC/C=C/c1cccc(-c2cc(C(=O)O)no2)c1
InChIKey: UBNWPQXLFRMMEI-GQCTYLIASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B using pNPP as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 395.37, ALogP 3.62, HBA 7, HBD 2, PSA 119.09, QED 0.58
Compound (SMILES): CN1c2ccccc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: DLFBCHSYAZBTSS-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Synergistic activity towards retinoid X receptor-gamma
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 438.57, ALogP 6.98, HBA 3, HBD 1, PSA 52.9, QED 0.47
Compound (SMILES): Cc1cc(O)cc(C)c1[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)(C)S)C(C)(C)S
InChIKey: FKKHZZDLSPFFPR-IFBOTDGJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: In vitro bioassay data to determine the effective concentration required for antagonistic activity against Opioid receptor delta 1 in functional assay, MVD
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 689.9, ALogP 1.75, HBA 9, HBD 9, PSA 199.95, QED 0.13
Compound (SMILES): CC1(C)CCC(C)(C)c2cc3c(cc21)Oc1ccccc1N=C3c1ccc(C(=O)O)cc1
InChIKey: VHWRWWJQWCDHLB-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Synergistic activity towards retinoid X receptor-beta
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 425.53, ALogP 7.01, HBA 3, HBD 1, PSA 58.89, QED 0.38
Compound (SMILES): COc1cc2cccc(OC)c(=O)c2c(OC)c1OC
InChIKey: ZEEDZJJOWWIIFH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 276.29, ALogP 2.23, HBA 5, HBD 0, PSA 53.99, QED 0.86
Compound (SMILES): CC1(C)CCC(C)(C)c2cc3c(cc21)Sc1ccccc1N=C3c1ccc(C(=O)O)cc1
InChIKey: PFGCWQPTOKPRRK-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Synergistic activity towards retinoid X receptor-beta
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 441.6, ALogP 7.37, HBA 3, HBD 1, PSA 49.66, QED 0.35
Compound (SMILES): CC(C)CC(N)C(O)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)O)C(C)C
InChIKey: DEDGWGRBYGQEIJ-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Effect of inhibitor structure on the slow binding inhibition of aminopeptidase M was determined and Ki* was reported which is obtained by the equation Ki[k4/(k3 + k4)]
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 375.42, ALogP -1.09, HBA 6, HBD 6, PSA 179.05, QED 0.26
Compound (SMILES): CCCN1C=CC(C)=C2C(=O)NC(N)N=C21
InChIKey: YWSKAQWSPONVPP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Apparent dissociation constant at pH 6.6 for human dihydrofolate reductase in the presence of cofactor NADPH
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 220.28, ALogP 0.31, HBA 4, HBD 2, PSA 70.72, QED 0.7
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KKPFQTRKARZYLE-DQTAUTPRSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards Cholecystokinin type B receptor (CCK-B) receptor was determined
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 960.1, ALogP 1.5, HBA 10, HBD 10, PSA 308.24, QED 0.04
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KSAGKPZDJHLHBS-AWSJBNSNSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards Cholecystokinin type B receptor (CCK-B) receptor was determined
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 869.98, ALogP -0.11, HBA 10, HBD 10, PSA 308.24, QED 0.04
Compound (SMILES): CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C
InChIKey: HJLSLZFTEKNLFI-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 247.28, ALogP 0.53, HBA 6, HBD 0, PSA 95.1, QED 0.56
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KJQHRGYUFQCLJG-WUUXXMBLSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards Cholecystokinin type B receptor (CCK-B) receptor was determined
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 926.08, ALogP 1.45, HBA 10, HBD 10, PSA 308.24, QED 0.04
Compound (SMILES): NC1N=C2C(=CC=CN2Cc2ccccc2)C(=O)N1
InChIKey: BIAHJMNFQFOCFO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Apparent dissociation constant at pH 6.6 for human dihydrofolate reductase in the presence of cofactor NADPH
Measurement: Kd = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 254.29, ALogP 0.71, HBA 4, HBD 2, PSA 70.72, QED 0.82
Compound (SMILES): CC(C)CCNC(=O)[C@H](O)[C@@H](N)Cc1ccccc1
InChIKey: WABAJXKDQWZIOJ-UONOGXRCSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Effect of inhibitor structure on the slow binding inhibition of Aminopeptidase M from porcine kidney was determined and Ki was reported which is obtained by the equation Ki[k4/(k3 + k4)]
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 264.37, ALogP 1.08, HBA 3, HBD 3, PSA 75.35, QED 0.69
Compound (SMILES): CC1=C2C(=O)NC(N)N=C2N(CCC(C)C)C=C1
InChIKey: NAWLBWMUPRTSGE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Apparent dissociation constant at pH 6.6 for human dihydrofolate reductase in the presence of cofactor NADPH
Measurement: Kd = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 248.33, ALogP 0.95, HBA 4, HBD 2, PSA 70.72, QED 0.78
Compound (SMILES): CC1=C2C(=O)NC(N)N=C2N(CC(C)C)C=C1
InChIKey: JFHPIYDRBRORCK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Apparent dissociation constant at pH 6.6 for human dihydrofolate reductase in the presence of cofactor NADPH
Measurement: Kd = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 234.3, ALogP 0.56, HBA 4, HBD 2, PSA 70.72, QED 0.73
Compound (SMILES): CC(C)N1C=CC=C2C(=O)NC(N)N=C21
InChIKey: UYEHZVYJLCINRQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Apparent dissociation constant at pH 6.6 for human dihydrofolate reductase in the presence of cofactor NADPH
Measurement: Kd = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 206.25, ALogP -0.08, HBA 4, HBD 2, PSA 70.72, QED 0.63
Compound (SMILES): CC(C)CN1C=CC=C2C(=O)NC(N)N=C21
InChIKey: UTLUAUJSXNWJNN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Apparent dissociation constant at pH 6.6 for human dihydrofolate reductase in the presence of cofactor NADPH
Measurement: Kd = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 220.28, ALogP 0.17, HBA 4, HBD 2, PSA 70.72, QED 0.7
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: LGRKVVHGUJOXEN-RFAQCYHYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards Cholecystokinin type B receptor (CCK-B) receptor was determined
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 1032.16
Compound (SMILES): CC1=CC=C2C(=O)NC(N)N=C2N1C
InChIKey: QORTUZFRDCQSSV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Apparent dissociation constant at pH 6.6 for human dihydrofolate reductase in the presence of cofactor NADPH
Measurement: Kd = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 192.22, ALogP -0.47, HBA 4, HBD 2, PSA 70.72, QED 0.54
Compound (SMILES): CCN1C=CC=C2C(=O)NC(N)N=C21
InChIKey: FVWLPLVHCKQEFU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Apparent dissociation constant at pH 6.6 for human dihydrofolate reductase in the presence of cofactor NADPH
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 192.22, ALogP -0.47, HBA 4, HBD 2, PSA 70.72, QED 0.59
Compound (SMILES): COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c12
InChIKey: OKGPFTLYBPQBIX-CQSZACIVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant CYP1A2
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 406.44, ALogP 2.13, HBA 5, HBD 1, PSA 95.6, QED 0.53
Compound (SMILES): COc1cccc2c1CCCC2CCCN1CCCCC1
InChIKey: OECXRJKGMSAVLR-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H](+/-)-emopamil from EBP in Dunkin guinea pig liver membrane by radioreceptor binding assay
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 287.45, ALogP 4.38, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): N[C@H](Cc1c([Se][Se]c2[nH]c3ccccc3c2C[C@H](N)C(=O)NCc2ccccc2)[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIKey: NHZUIHJUVWDGGV-RNPORBBMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGFr) autophosphorylation
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 742.64
Compound (SMILES): CCCN1C(C)=CC=C2C(=O)NC(N)N=C21
InChIKey: AAAKPBKWFMPTSQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Apparent dissociation constant at pH 6.6 for human dihydrofolate reductase in the presence of cofactor NADPH
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 220.28, ALogP 0.31, HBA 4, HBD 2, PSA 70.72, QED 0.7
Compound (SMILES): CC1=CN(C(C)C)C2=NC(N)NC(=O)C2=C1
InChIKey: CTFGANGSIIDBSJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Apparent dissociation constant at pH 6.6 for human dihydrofolate reductase in the presence of cofactor NADPH
Measurement: Kd = 18000 nM (pChEMBL 4.75)
Descriptors: MW 220.28, ALogP 0.31, HBA 4, HBD 2, PSA 70.72, QED 0.67
Compound (SMILES): Cc1cn(C/C=C/COC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O
InChIKey: BHMZJUVAVWRNLN-VAWYXSNFSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Inhibitory concentration against HSV-1 TK (A167Y) catalyzed [3H]-GCV phosphorylation
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 438.53, ALogP 4.41, HBA 4, HBD 1, PSA 64.09, QED 0.33
Compound (SMILES): N#CC(Cc1ccc(O)cc1)c1ccc(O)cc1
InChIKey: GHZHWDWADLAOIQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Transcriptional potency (EC50) at Human estrogen receptor alpha
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 239.27, ALogP 2.95, HBA 3, HBD 2, PSA 64.25, QED 0.87
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@H](C(=O)Nc1nccs1)[C@H](C)CC/N=C(/N)NS(C)(=O)=O)[C@H](C(C)C)N(O)C=O
InChIKey: MQLHBSAEUUVJRX-BDXSIMOUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-3
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 561.73, ALogP 0.99, HBA 9, HBD 5, PSA 196.18, QED 0.07
Compound (SMILES): COc1ccc2[nH]cc(C[C@@H]3CCCN3C)c2c1
InChIKey: MKEGUJPBCIXABO-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60484
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 244.34, ALogP 2.81, HBA 2, HBD 1, PSA 28.26, QED 0.9
Compound (SMILES): COC(=O)C(Cc1cccc(C(=N)N)c1)NC(=O)CNS(=O)(=O)c1ccc(C)cc1
InChIKey: YAEIKQDHLCFGAA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against Coagulation factor X
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 432.5, ALogP 0.46, HBA 6, HBD 4, PSA 151.44, QED 0.26
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Cl)cc2)c(F)c1.O=C(O)/C=C/C(=O)O
InChIKey: MYYNQQRVUHCMBA-WLHGVMLRSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Tested for Oxidosqualene-lanosterol cyclase inhibition in Trypanosoma cruzi
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 403.93, ALogP 5.77, HBA 3, HBD 0, PSA 29.54, QED 0.26
Compound (SMILES): CCOC(=O)C(Cc1cccc(C(=N)N)c1)NC(=O)CNS(=O)(=O)c1ccc(C(=N)S)cc1
InChIKey: YFHANJZAFYUYQQ-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory activity against the anticoagulant Activated protein C
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 491.6, ALogP 0.79, HBA 7, HBD 6, PSA 175.29, QED 0.12
Compound (SMILES): CC1CCC(C[C@@H](C(=O)N[C@@H](CCC/N=C(/N)N[N+](=O)[O-])C(=O)Nc2nccs2)[C@H](C(C)C)N(O)C=O)CC1
InChIKey: VNCIHKLPBWTDIP-PBDJWPIDSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-3
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 568.7, ALogP 2.15, HBA 9, HBD 5, PSA 205.18, QED 0.04
Compound (SMILES): CC1(C)CCC(C)(C)c2cc3c(cc21)Cc1ccccc1N=C3c1ccc(C(=O)O)cc1
InChIKey: HCPMHAXDEBOVBE-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Synergistic activity towards retinoid X receptor-beta
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 423.56, ALogP 6.81, HBA 2, HBD 1, PSA 49.66, QED 0.39
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@H](C(=O)Nc1nccs1)[C@H](C)CC/N=C(/N)NS(C)(=O)=O)[C@H](CCC(F)(F)F)N(O)C=O
InChIKey: KIKBZIXCMWKZEI-NCOADZHNSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-3
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 615.7, ALogP 1.68, HBA 9, HBD 5, PSA 196.18, QED 0.06
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CN1CCc3ccccc3C1)CC2
InChIKey: USVQLBNHBWWMGD-GMUIIQOCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at human Dopamine receptor D2 (hD2) using [3H]spiperone radioligand.
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 295.38, ALogP 3.14, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CCCN(CCc1cccs1)C1CCc2ccc(O)cc2C1
InChIKey: FKPNKWMJMHRBGE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity was evaluated by calculating competition for [3H]N-0437 binding on Dopamine receptor D2L of CHO K-1 cells
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 315.48, ALogP 4.27, HBA 3, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CCC[C@@H]([C@@H](Cc1ccc(C)s1)C(=O)N[C@@H](CCC/N=C(/N)N[N+](=O)[O-])C(=O)Nc1nccs1)N(O)C=O
InChIKey: JEFVBTZAXMPPTH-SQNIBIBYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-3
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 568.68, ALogP 1.69, HBA 10, HBD 5, PSA 205.18, QED 0.04
Compound (SMILES): CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@@H](CCC/N=C(/N)N[N+](=O)[O-])C(=O)Nc1nccs1)N(O)C=O
InChIKey: YKVNFNGMIAJYOQ-PMPSAXMXSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-3
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 514.61, ALogP 1.12, HBA 9, HBD 5, PSA 205.18, QED 0.04
Compound (SMILES): Cc1cc(O)cc(C)c1[C@@H](C)[C@@H](N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)(C)S)C(C)(C)S
InChIKey: FKKHZZDLSPFFPR-NNPYHWQPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: In vitro bioassay data to determine the effective concentration required for antagonistic activity against Opioid receptor delta 1 in functional assay, MVD
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 689.9, ALogP 1.75, HBA 9, HBD 9, PSA 199.95, QED 0.13
Compound (SMILES): CCOC(=O)C(Cc1cccc(C(=N)N)c1)NC(=O)CNS(=O)(=O)c1ccc(C)cc1
InChIKey: DXPBRYSUDXIFKV-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against Trypsin.
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 446.53, ALogP 0.85, HBA 6, HBD 4, PSA 151.44, QED 0.24
Compound (SMILES): N=C(N)c1ccc(CC(NC(=O)CNS(=O)(=O)c2ccc(C(=N)N)cc2)C(=O)O)cc1
InChIKey: MREBMJAXNFLJHN-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against Plasmin.
Measurement: Ki = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 446.49, ALogP -0.65, HBA 6, HBD 7, PSA 212.31, QED 0.18
Compound (SMILES): CCOC(=O)C(Cc1ccc(C(=N)N)cc1)NC(=O)CNS(=O)(=O)c1ccc(C(=N)S)cc1
InChIKey: XUBBHZIMNINHAR-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibitory activity against plasma kallikrein
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 491.6, ALogP 0.79, HBA 7, HBD 6, PSA 175.29, QED 0.12
Compound (SMILES): CCOC(=O)C(Cc1cccc(C(=N)N)c1)NC(=O)CNS(=O)(=O)c1ccc(C(=N)N)cc1
InChIKey: PQBCMKLFEMRYGK-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory activity against the anticoagulant Activated protein C
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 474.54, ALogP -0.18, HBA 7, HBD 6, PSA 201.31, QED 0.15
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@H](C(=O)Nc1nccs1)[C@H](C)CC/N=C(/N)NS(C)(=O)=O)[C@H](C)N(O)C=O
InChIKey: QUEIBYWBRFSDLX-QXSJWSMHSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-3
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 533.68, ALogP 0.35, HBA 9, HBD 5, PSA 196.18, QED 0.07
Compound (SMILES): CCOC(=O)C(Cc1ccc(C(=N)N)cc1)NC(=O)CNS(=O)(=O)c1ccc(C#N)cc1
InChIKey: CMUBVICFNAQVEP-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibitory activity against plasma kallikrein
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 457.51, ALogP 0.41, HBA 7, HBD 4, PSA 175.23, QED 0.23
Compound (SMILES): CCOC(=O)C(Cc1ccc(C(=N)N)cc1)NC(=O)CNS(=O)(=O)c1ccc(C(=N)N)cc1
InChIKey: RHXBSZXVGSHOPS-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory activity against the anticoagulant Activated protein C
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 474.54, ALogP -0.18, HBA 7, HBD 6, PSA 201.31, QED 0.15
Compound (SMILES): O=C(O)C(=O)O.Oc1cc2c(cc1Cl)CC[C@@H](CNCc1ccccc1)O2
InChIKey: GOHZILRCASNQHS-UQKRIMTDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at human Dopamine receptor D2 (hD2) using [3H]spiperone radioligand.
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 303.79, ALogP 3.53, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): O=C(O)C(=O)O.Oc1cc2c(cc1Cl)CC[C@H](CNCc1ccccc1)O2
InChIKey: GOHZILRCASNQHS-PFEQFJNWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at human Dopamine receptor D2 (hD2) using [3H]spiperone radioligand.
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 303.79, ALogP 3.53, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): N#CC(c1ccc(O)cc1)C(C#N)c1ccc(O)cc1
InChIKey: CVYGUAJDEHYTCH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Transcriptional potency (EC50) at Human estrogen receptor Beta
Measurement: EC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 264.28, ALogP 3.01, HBA 4, HBD 2, PSA 88.04, QED 0.89
Compound (SMILES): CNC(=O)c1c([Se][Se]c2c(C(=O)NC)c3ccccc3n2C)n(C)c2ccccc12
InChIKey: KKTAXCWCKSLCHF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGFr) using peptide substrate
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 532.36
Compound (SMILES): CCCN(CCC)[C@@H]1Cc2ccc(O)cc2[C@H]1c1ccccc1
InChIKey: BVGDNYUHGIMUDM-NHCUHLMSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at Dopamine receptor D2 in rat striatal homogenate by [3H]-spiperone displacement.
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 309.45, ALogP 4.57, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): C=CCN(C)[C@@H]1Cc2ccc(O)cc2[C@H]1c1ccccc1
InChIKey: XWQIFHFKVSCKAY-RTBURBONSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at Dopamine receptor D2 in rat striatal homogenate by [3H]-spiperone displacement.
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 279.38, ALogP 3.57, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CC(=O)/C(C)=N\O
InChIKey: FSEUPUDHEBLWJY-HYXAFXHYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 101.11, ALogP 0.43, HBA 3, HBD 1, PSA 49.66, QED 0.3
Compound (SMILES): CCOC(=O)C(Cc1cccc(C(=N)N)c1)NC(=O)CNS(=O)(=O)c1ccc(C#N)cc1
InChIKey: KKUDJWAGBDOUJA-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory activity against the anticoagulant Activated protein C
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 457.51, ALogP 0.41, HBA 7, HBD 4, PSA 175.23, QED 0.23
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCc1ccccc1)CO2
InChIKey: GEOKEKDIFTYNMR-UQKRIMTDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at human Dopamine receptor D2 (hD2) using [3H]spiperone radioligand.
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 271.32, ALogP 2.32, HBA 4, HBD 2, PSA 50.72, QED 0.9
Compound (SMILES): CC1=C2C(=O)NC(N)N=C2N(C)C=C1
InChIKey: SAKRAQLCQWKSKE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Apparent dissociation constant at pH 6.6 for human dihydrofolate reductase in the presence of cofactor NADPH
Measurement: Kd = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 192.22, ALogP -0.47, HBA 4, HBD 2, PSA 70.72, QED 0.54
Compound (SMILES): CCCN1C=CC=C2C(=O)NC(N)N=C21
InChIKey: GMLQXCJLQFOMRX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Apparent dissociation constant at pH 6.6 for human dihydrofolate reductase in the presence of cofactor NADPH
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 206.25, ALogP -0.08, HBA 4, HBD 2, PSA 70.72, QED 0.66
Compound (SMILES): CC1=CN(C)C2=NC(N)NC(=O)C2=C1
InChIKey: BVYZVVHRQPDCLG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Apparent dissociation constant at pH 6.6 for human dihydrofolate reductase in the presence of cofactor NADPH
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 192.22, ALogP -0.47, HBA 4, HBD 2, PSA 70.72, QED 0.54
Compound (SMILES): C/C(=N/O)[C@H]1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C
InChIKey: WGIMTKVWTJMLDA-YAUGWMLNSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of Human steroid 5-alpha-reductase type I expressed in HEK293 cells
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 329.48, ALogP 4.98, HBA 3, HBD 1, PSA 49.66, QED 0.42
Compound (SMILES): CO/N=C(\C#N)[C@@H]1CN2CC[C@H]1C2
InChIKey: COFRKLYXCWVCKM-WGRRCAOGSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: In vitro affinity is evaluated, using quinuclidynyl benzylate (QNB) as radioligand in human cloned Muscarinic acetylcholine receptor M4
Measurement: IC50 = 975 nM (pChEMBL 6.010000228881836)
Descriptors: MW 179.22, ALogP 0.46, HBA 4, HBD 0, PSA 48.62, QED 0.46
Compound (SMILES): CN1CCC=C(c2nsnc2OCCOCCOCCOCCOc2nsnc2C2=CCCN(C)C2)C1
InChIKey: NHUURXLCGOCXHZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibitory activity was evaluated against Muscarinic acetylcholine receptor M2 expressed in A9 L cells
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 552.72, ALogP 2.33, HBA 13, HBD 0, PSA 104.19, QED 0.29
Compound (SMILES): CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@H](C(=O)Nc1nccs1)[C@H](C)CC/N=C(/N)NS(C)(=O)=O)N(O)C=O
InChIKey: FUDBZSGMQCENEH-BDXSIMOUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-3
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 561.73, ALogP 1.14, HBA 9, HBD 5, PSA 196.18, QED 0.07
Compound (SMILES): CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@@H](CCC/N=C(/N)NS(=O)(=O)c1ccccn1)C(=O)Nc1nccs1)N(O)C=O
InChIKey: JERYKMOBMXUTFQ-AABGKKOBSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-3
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 610.76, ALogP 1.71, HBA 10, HBD 5, PSA 209.07, QED 0.04
Compound (SMILES): CCC[C@@H]([C@@H](Cc1ccc(C)s1)C(=O)N[C@@H](CCC/N=C(/N)NS(=O)(=O)c1ccccn1)C(=O)Nc1nccs1)N(O)C=O
InChIKey: VUYBRUBUOZYSQS-FSSWDIPSSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-3
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 664.84, ALogP 2.28, HBA 11, HBD 5, PSA 209.07, QED 0.04
Compound (SMILES): CO/N=C(\C#N)C12CCN(CC1)C2
InChIKey: LRXMLERJAJTUBK-DHZHZOJOSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: In vitro affinity is evaluated, using quinuclidynyl benzylate (QNB) as radioligand in human cloned Muscarinic acetylcholine receptor M4
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 179.22, ALogP 0.61, HBA 4, HBD 0, PSA 48.62, QED 0.46
Compound (SMILES): CC1CCC(C[C@@H](C(=O)N[C@@H](CCC/N=C(/N)NS(=O)(=O)c2ccccn2)C(=O)Nc2nccs2)[C@H](C(C)C)N(O)C=O)CC1
InChIKey: UBBKFTZMBAKVDC-OSBIAPMOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-3
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 664.86, ALogP 2.74, HBA 10, HBD 5, PSA 209.07, QED 0.04
Compound (SMILES): CCC[C@@H]([C@@H](CC1CCC(C)CC1)C(=O)N[C@@H](CCC/N=C(/N)NS(=O)(=O)c1ccccn1)C(=O)Nc1nccs1)N(O)C=O
InChIKey: QXSADLFWPARWTP-QSBPQZLJSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-3
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 664.86, ALogP 2.88, HBA 10, HBD 5, PSA 209.07, QED 0.04
Compound (SMILES): CC1CCC(C[C@@H](C(=O)N[C@@H](CCC/N=C(/N)NS(C)(=O)=O)C(=O)Nc2nccs2)[C@H](C(C)C)N(O)C=O)CC1
InChIKey: ZAUSLRXPYLUTHB-KJFGXLEFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-3
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 601.8, ALogP 1.92, HBA 9, HBD 5, PSA 196.18, QED 0.05
Compound (SMILES): COc1ccccc1N1CCN(CCC(Oc2cccc3ccccc23)c2ccsc2)CC1
InChIKey: FCNUZSYKUANYNY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Affinity at 5-hydroxytryptamine 2 receptor from rat frontal cortex using [3H]ketanserin as radioligand (For ketanserin = Ki(nM)=0.7+/-0.09)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 458.63, ALogP 6.24, HBA 5, HBD 0, PSA 24.94, QED 0.31
Compound (SMILES): CCCN(C)[C@@H]1Cc2ccc(O)cc2[C@H]1c1ccccc1
InChIKey: JSEXLEGBBZMMOQ-RTBURBONSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at Dopamine receptor D2 in rat striatal homogenate by [3H]-spiperone displacement.
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 281.4, ALogP 3.79, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): CCN(CC)c1cc(C)nc2ncnn12
InChIKey: GSNOZLZNQMLSKJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.26, ALogP 1.28, HBA 5, HBD 0, PSA 46.32, QED 0.76
Compound (SMILES): CCCN(C/C=C/I)C1COc2c(O)cccc2C1
InChIKey: ONVPKPUWGYFERX-QPJJXVBHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for the inhibitory activity against 5-hydroxytryptamine 1A receptor in rat hippocampal
Measurement: Ki = 619 nM (pChEMBL 6.210000038146973)
Descriptors: MW 373.23, ALogP 3.36, HBA 3, HBD 1, PSA 32.7, QED 0.8
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCc1ccccc1)CC2
InChIKey: USCDQJSWUSGRCX-PKLMIRHRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 3.18 nM (pChEMBL 8.5)
Descriptors: MW 269.34, ALogP 2.88, HBA 3, HBD 2, PSA 41.49, QED 0.9
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)OC(CN1CCc3ccccc3C1)CC2
InChIKey: USVQLBNHBWWMGD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Compound was tested to inhibit Dopa accumulation in to Dopamine receptor D2 at 10 mg/kg, sc
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 295.38, ALogP 3.14, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): N=C(N)c1ccc(S(=O)(=O)NCC(=O)NC(Cc2cccc(C(=N)N)c2)C(=O)O)cc1
InChIKey: ALBBEOUDFZPYNJ-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against Trypsin.
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 446.49, ALogP -0.65, HBA 6, HBD 7, PSA 212.31, QED 0.18
Compound (SMILES): NC(Cc1c(SSc2[nH]c3ccccc3c2CC(N)C(=O)NCc2ccccc2)[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIKey: MCNYLFAPBYIPPD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGFr) using peptide substrate
Measurement: Ki = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 648.86, ALogP 5.82, HBA 6, HBD 6, PSA 141.82, QED 0.09
Compound (SMILES): N[C@@H]1Cc2ccc(O)cc2[C@H]1c1ccccc1
InChIKey: FLDPVLFJZMQUDO-HUUCEWRRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at Dopamine receptor D2 in rat striatal homogenate by [3H]-spiperone displacement.
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 225.29, ALogP 2.41, HBA 2, HBD 2, PSA 46.25, QED 0.78
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@H](CN1CCc3ccccc3C1)CC2
InChIKey: USVQLBNHBWWMGD-FERBBOLQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at human Dopamine receptor D2 (hD2) using [3H]spiperone radioligand.
Measurement: Ki = 73.9 nM (pChEMBL 7.130000114440918)
Descriptors: MW 295.38, ALogP 3.14, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CCCN(C/C=C/I)C1CCc2c(O)cccc2C1
InChIKey: LYFXQSOWXVVQIV-RUDMXATFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for the inhibitory activity against 5-hydroxytryptamine 1A receptor in rat hippocampal
Measurement: Ki = 47.9 nM (pChEMBL 7.320000171661377)
Descriptors: MW 371.26, ALogP 3.91, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CCCN(C/C=C/I)C1CCc2cc(O)ccc2C1
InChIKey: AQKFTLWWZGTUKW-FPYGCLRLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for the inhibitory activity against 5-hydroxytryptamine 1A receptor in rat hippocampal
Measurement: Ki = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 371.26, ALogP 3.91, HBA 2, HBD 1, PSA 23.47, QED 0.79