lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(N2CCC(c3cnc(N)nc3N)CC2)cc1
InChIKey: VTQGRSGUJPAUPZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition constant against binding of Escherichia coli dihydrofolate reductase
Measurement: Ki = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 299.38, ALogP 2.03, HBA 6, HBD 2, PSA 90.29, QED 0.9
Compound (SMILES): CCCCCCOc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: FBTWFHMLKCKSPR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant Dihydrofolate reductase from Leishmania major.
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 300.41, ALogP 3.19, HBA 5, HBD 2, PSA 87.05, QED 0.73
Compound (SMILES): CCCCOc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: WHVMKGLHPRGZHK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Salmonella enterica subsp. enterica serovar Typhi
UniProt: Q8Z9J9
Assay: Inhibitory activity against Escherichia coli dihydrofolate reductase
Measurement: Ki = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 272.35, ALogP 2.41, HBA 5, HBD 2, PSA 87.05, QED 0.79
Compound (SMILES): COCc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: AWRSFYZUXOPKGI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Salmonella enterica subsp. enterica serovar Typhi
UniProt: Q8Z9J9
Assay: Inhibitory activity against Escherichia coli dihydrofolate reductase
Measurement: Ki = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 244.3, ALogP 1.38, HBA 5, HBD 2, PSA 87.05, QED 0.85
Compound (SMILES): CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1
InChIKey: ZAIPMKNFIOOWCQ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 347.4, ALogP 0.44, HBA 5, HBD 3, PSA 112.73, QED 0.68
Compound (SMILES): CCCCOC(C)=O
InChIKey: DKPFZGUDAPQIHT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 18869.9 nM (pChEMBL 4.71999979019165)
Descriptors: MW 116.16, ALogP 1.35, HBA 2, HBD 0, PSA 26.3, QED 0.41
Compound (SMILES): NCC(O)COc1ccccc1
InChIKey: JZEHWMUIAKALDN-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro ability to block beta-1 adrenergic receptor in guinea pig right atria.
Measurement: Kd = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 167.21, ALogP 0.38, HBA 3, HBD 2, PSA 55.48, QED 0.68
Compound (SMILES): Cc1occc(=O)c1O
InChIKey: XPCTZQVDEJYUGT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 126.11, ALogP 0.65, HBA 3, HBD 1, PSA 50.44, QED 0.55
Compound (SMILES): CCOC(=O)CCCNCC(O)COc1ccccc1
InChIKey: KDYQAVKVKSEKLG-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro ability to block beta-1 adrenergic receptor in guinea pig right atria.
Measurement: Kd = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 281.35, ALogP 1.36, HBA 5, HBD 2, PSA 67.79, QED 0.5
Compound (SMILES): CCOC(=O)CCNCC(O)COc1ccccc1
InChIKey: BGDSCKIMCCCOPQ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro ability to block beta-1 adrenergic receptor in guinea pig right atria.
Measurement: Kd = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 267.32, ALogP 0.97, HBA 5, HBD 2, PSA 67.79, QED 0.52
Compound (SMILES): CCCCCCCCS(=O)(=O)N[C@@H](CCC(=O)N1CCC(CCCC2CCNCC2)CC1)C(=O)O
InChIKey: WCMNWNKAQYJRDY-DEOSSOPVSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of [125I]- Fg binding to fibrinogen receptor of activated human platelets
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 515.76, ALogP 3.91, HBA 5, HBD 3, PSA 115.81, QED 0.25
Compound (SMILES): O=C(c1ccc2[nH]ccc2n1)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: JYLJKYYZLQWHGN-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Ability to displace [3H]oxytocin from human OT receptor (hOT)
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 376.42, ALogP 3.32, HBA 4, HBD 1, PSA 78.53, QED 0.74
Compound (SMILES): C[C@@H]1C(=O)N(CCC[N+](C)(C)CCCCCCC[N+](C)(C)CCCN2C(=O)[C@H](C)[C@@H](C)C2=O)C(=O)[C@H]1C
InChIKey: SYELZQLLNMWKKQ-IHHOGKELSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Ability to dissociate radioligand [3H]NMS from muscarinic acetylcholine receptor M2 of porcine heart
Measurement: EC50 = 12105.98 nM (pChEMBL 4.920000076293945)
Descriptors: MW 522.78, ALogP 3.15, HBA 4, HBD 0, PSA 74.76, QED 0.18
Compound (SMILES): COC(=O)CCNCC(O)COc1cccc2ccccc12
InChIKey: DSBJUVSPRLRQTR-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro ability to block beta-1 adrenergic receptor in guinea pig right atria.
Measurement: Kd = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 303.36, ALogP 1.73, HBA 5, HBD 2, PSA 67.79, QED 0.57
Compound (SMILES): CCOC(=O)CCNCC(O)COc1cccc2ccccc12
InChIKey: FJKXRAQZVPCRAI-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro ability to block beta-1 adrenergic receptor in guinea pig right atria.
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 317.39, ALogP 2.12, HBA 5, HBD 2, PSA 67.79, QED 0.55
Compound (SMILES): c1ccc(COCCCOc2ccc([C@H]3[C@H](COCCN4CCOCC4)CNC[C@@H]3OCc3ccc4ccccc4c3)cc2)cc1
InChIKey: BGAWAKUWOBKLJF-MINDXDAISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against purified recombinant human renin
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 624.82, ALogP 6.06, HBA 7, HBD 1, PSA 61.42, QED 0.15
Compound (SMILES): CCCCCSCC(NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O
InChIKey: AIOKZAFWWVBSMY-VUWPPUDQSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition constant of compound against binding of Yeast Glyoxalase I
Measurement: Ki = 27542.29 nM (pChEMBL 4.559999942779541)
Descriptors: MW 377.46, ALogP -0.21, HBA 6, HBD 5, PSA 158.82, QED 0.26
Compound (SMILES): CCCCOCc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: XEJJIPLFLDZYDR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase
Measurement: Ki = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 286.38, ALogP 2.55, HBA 5, HBD 2, PSA 87.05, QED 0.76
Compound (SMILES): CCCCOc1ccc(Cc2cnc(N)nc2N)cc1
InChIKey: OHYPUALOABANKC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Salmonella enterica subsp. enterica serovar Typhi
UniProt: Q8Z9J9
Assay: Inhibitory activity against Escherichia coli dihydrofolate reductase
Measurement: Ki = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 272.35, ALogP 2.41, HBA 5, HBD 2, PSA 87.05, QED 0.79
Compound (SMILES): Oc1cc(O)c2cc(-c3ccc(O)c(F)c3)sc2c1
InChIKey: FHRLXXNPJFFTRA-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human recombinant Estrogen receptor beta.
Measurement: EC50 = 7470 nM (pChEMBL 5.130000114440918)
Descriptors: MW 276.29, ALogP 3.82, HBA 4, HBD 3, PSA 60.69, QED 0.63
Compound (SMILES): Oc1ccc2cc(-c3ccc(O)c(O)c3)sc2c1
InChIKey: YOQBIOFOMPHWKI-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human recombinant Estrogen receptor beta.
Measurement: EC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 258.3, ALogP 3.69, HBA 4, HBD 3, PSA 60.69, QED 0.58
Compound (SMILES): Oc1ccc(-c2cc3ccc(O)cc3s2)cc1
InChIKey: MDGWZLQPNOETLH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin)
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 242.3, ALogP 3.98, HBA 3, HBD 2, PSA 40.46, QED 0.68
Compound (SMILES): c1ccc(Cn2ccc3cc(Nc4ncnc5ccccc45)ccc32)cc1
InChIKey: HSEFNFDMTWKPLM-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06494
Assay: Inhibition of rat Receptor protein-tyrosine kinase erbB2
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 350.43, ALogP 5.38, HBA 4, HBD 1, PSA 42.74, QED 0.47
Compound (SMILES): CN(C)c1cc2c(Nc3ccc4c(cnn4Cc4ccccc4)c3)ncnc2cn1
InChIKey: DYYZXRCFCVDSKD-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06494
Assay: Inhibition of rat Receptor protein-tyrosine kinase erbB2
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 395.47, ALogP 4.23, HBA 7, HBD 1, PSA 71.76, QED 0.48
Compound (SMILES): CCCCCCc1cccc(N2C(N)=NC(N)=NC2(C)C)c1
InChIKey: JBQZDFMQAURRMI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 301.44, ALogP 2.99, HBA 5, HBD 2, PSA 80, QED 0.79
Compound (SMILES): CCOC(=O)CCNCC(O)COc1ccccc1Cl
InChIKey: BIPINQODLSKCQG-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro ability to block beta-1 adrenergic receptor in guinea pig right atria.
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 301.77, ALogP 1.62, HBA 5, HBD 2, PSA 67.79, QED 0.54
Compound (SMILES): O[C@@H]1CNC[C@H](OCc2ccc3ccccc3c2)[C@H]1c1ccc(OCCCOCc2ccccc2)cc1
InChIKey: WQXFNPSHIWXABP-RTOKGZNSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against purified recombinant human renin
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 497.64, ALogP 5.46, HBA 5, HBD 2, PSA 59.95, QED 0.27
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(=O)O
InChIKey: LCWIGMXRGVXYCL-VQTJNVASSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity determined against ETA receptor in porcine aortic smooth muscle membrane
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 488.59, ALogP 2.73, HBA 5, HBD 5, PSA 149.62, QED 0.33
Compound (SMILES): COc1cc(OC)cc(N2CCC(c3cnc(N)nc3N)CC2)c1
InChIKey: XHGFNRYCLHOWGK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition constant against binding of Escherichia coli dihydrofolate reductase
Measurement: Ki = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 329.4, ALogP 2.04, HBA 7, HBD 2, PSA 99.52, QED 0.89
Compound (SMILES): COc1ccc(N2C3CCC2CC(c2cnc(N)nc2N)C3)cc1
InChIKey: XYCNWZBKACZMAU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition constant against binding of Escherichia coli dihydrofolate reductase
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 325.42, ALogP 2.56, HBA 6, HBD 2, PSA 90.29, QED 0.9
Compound (SMILES): COc1cc(OC)cc(N2C3CCC2CC(c2cnc(N)nc2N)C3)c1
InChIKey: JGPAZLDJBCRUKN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Candida albicans
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 355.44, ALogP 2.57, HBA 7, HBD 2, PSA 99.52, QED 0.87
Compound (SMILES): CC(=O)c1cc(-c2cc3ccc(O)cc3s2)ccc1O
InChIKey: OMWHRKOJZOAICL-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human recombinant Estrogen receptor beta.
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.34, ALogP 4.18, HBA 4, HBD 2, PSA 57.53, QED 0.69
Compound (SMILES): Oc1cccc(-c2cc3ccc(O)cc3s2)c1
InChIKey: LKYACRQMMKQRSQ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human recombinant Estrogen receptor beta.
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 242.3, ALogP 3.98, HBA 3, HBD 2, PSA 40.46, QED 0.68
Compound (SMILES): CC(C)CNCC(O)COc1cccc2ccccc12
InChIKey: BBNJVDLLHMJGCV-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro ability to block beta-1 adrenergic receptor in guinea pig right atria.
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 273.38, ALogP 2.83, HBA 3, HBD 2, PSA 41.49, QED 0.81
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
InChIKey: QADHLRWLCPCEKT-LOVVWNRFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity at human recombinant ERalpha
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 290.45, ALogP 3.67, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21
InChIKey: FTVWIRXFELQLPI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of porcine DPP4 after 30 mins by luminescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 272.26, ALogP 2.51, HBA 5, HBD 3, PSA 86.99, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCc2ccccc2C1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(=O)O
InChIKey: HDXLUIHHRNROGM-IZZNHLLZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity determined against ETA receptor in porcine aortic smooth muscle membrane
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 547.66, ALogP 2.97, HBA 4, HBD 5, PSA 143.63, QED 0.25
Compound (SMILES): C=Cc1ccccc1
InChIKey: PPBRXRYQALVLMV-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 104.15, ALogP 2.33, HBA 0, HBD 0, PSA 0, QED 0.51
Compound (SMILES): COc1nc(Br)cnc1NS(=O)(=O)c1cccc(C(=O)N(C)C)c1-c1ccc(CC(C)C)cc1
InChIKey: FPELOIHKLBXDFI-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro binding was measured by the displacement of [125I]ET1 from membranes prepared from MEL cells transfected with cloned human ETA receptors
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 547.48, ALogP 4.62, HBA 6, HBD 1, PSA 101.49, QED 0.44
Compound (SMILES): COc1nc(C)cnc1NS(=O)(=O)c1cccc(C(=O)N(C)C)c1-c1ccc(CC(C)C)cc1
InChIKey: ZKLQLUDZFNFIOA-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro binding was measured by the displacement of [125I]ET1 from membranes prepared from MEL cells transfected with cloned human ETA receptors
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 482.61, ALogP 4.16, HBA 6, HBD 1, PSA 101.49, QED 0.52
Compound (SMILES): CNC(=O)c1cccc(S(=O)(=O)Nc2ncc(Br)nc2OC)c1-c1ccc(CC(C)C)cc1
InChIKey: JIASFQMIVFBCTK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro binding was measured by the displacement of [125I]ET1 from membranes prepared from MEL cells transfected with cloned human ETA receptors
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 533.45, ALogP 4.27, HBA 6, HBD 2, PSA 110.28, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2cc(OCCN3CCOCC3)ccc2o1)C(=O)N[C@@H]1CCCN(C(=O)Cc2cccc(-c3ccccn3)c2)CC1=O
InChIKey: KRMYDWCAHQJBOD-NOCHOARKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Human cathepsin K
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 709.84, ALogP 4.27, HBA 9, HBD 2, PSA 143.31, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2cc(OCCN3CCOCC3)ccc2o1)C(=O)N[C@H]1CCCN(C(=O)Cc2cccc(-c3ccccn3)c2)CC1=O
InChIKey: KRMYDWCAHQJBOD-HEVIKAOCSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against Human cathepsin L
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 709.84, ALogP 4.27, HBA 9, HBD 2, PSA 143.31, QED 0.21
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2cc(F)c(F)cc2C1=O)CCCN1C(=O)c2ccccc2C1=O
InChIKey: RLRWLPXJRRENAS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Ability to dissociate radioligand [3H]NMS from muscarinic acetylcholine receptor M2 of porcine heart
Measurement: EC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 584.71, ALogP 4.35, HBA 4, HBD 0, PSA 74.76, QED 0.18
Compound (SMILES): C[N+](C)(CCCCCCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O)CCCN1C(=O)c2ccccc2C1=O
InChIKey: RREUUXVTJQNFDZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Ability to dissociate radioligand [3H]NMS from muscarinic acetylcholine receptor M2 of porcine heart
Measurement: EC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 604.84, ALogP 5.63, HBA 4, HBD 0, PSA 74.76, QED 0.12
Compound (SMILES): C[N+](C)(CCCCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O)CCCN1C(=O)c2ccccc2C1=O
InChIKey: AAEHSNQGNMSUAL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Ability to dissociate radioligand [3H]NMS from muscarinic acetylcholine receptor M2 of porcine heart
Measurement: EC50 = 570.16 nM (pChEMBL 6.239999771118164)
Descriptors: MW 576.78, ALogP 4.85, HBA 4, HBD 0, PSA 74.76, QED 0.15
Compound (SMILES): CC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(=O)O
InChIKey: WMZUABKVUWXPFL-LEWJYISDSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity against ETA receptor in porcine aortic smooth muscle membrane was determined
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 472.59, ALogP 2.36, HBA 4, HBD 5, PSA 140.39, QED 0.3
Compound (SMILES): N[C@@H](CCC(=O)NC(CSCc1ccccc1)C(=O)NCC(=O)O)C(=O)O
InChIKey: XYJWEQWNNKNSFU-UEWDXFNNSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition constant of compound against binding of Yeast Glyoxalase I
Measurement: Ki = 93325.43 nM (pChEMBL 4.03000020980835)
Descriptors: MW 397.45, ALogP -0.2, HBA 6, HBD 5, PSA 158.82, QED 0.32
Compound (SMILES): CCOC(=O)c1ccc(CNCC(O)COc2ccccc2C)cc1
InChIKey: ZBAOBDVQESGSSM-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro ability to block beta-1 adrenergic receptor in guinea pig right atria.
Measurement: Kd = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 343.42, ALogP 2.7, HBA 5, HBD 2, PSA 67.79, QED 0.69
Compound (SMILES): COCCNC(=O)c1cccc(S(=O)(=O)Nc2ncc(Br)nc2OC)c1-c1ccc(CC(C)C)cc1
InChIKey: NBHBMAIIYLOAKT-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro binding was measured by the displacement of [125I]ET1 from membranes prepared from MEL cells transfected with cloned human ETA receptors
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 577.5, ALogP 4.29, HBA 7, HBD 2, PSA 119.51, QED 0.33
Compound (SMILES): N[C@@H](CCC(=O)NC(CSCCCCc1ccccc1)C(=O)NCC(=O)O)C(=O)O
InChIKey: SPNPDBZHKQLXQG-VYRBHSGPSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition constant of compound against binding of Yeast Glyoxalase I
Measurement: Ki = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 439.53, ALogP 0.62, HBA 6, HBD 5, PSA 158.82, QED 0.25
Compound (SMILES): N[C@@H](CCC(=O)NC(CSCCCc1ccccc1)C(=O)NCC(=O)O)C(=O)O
InChIKey: XXFHHLLTANPROX-MLCCFXAWSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition constant of compound against binding of Yeast Glyoxalase I
Measurement: Ki = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 425.51, ALogP 0.23, HBA 6, HBD 5, PSA 158.82, QED 0.26
Compound (SMILES): CCCc1cc(-c2cc3ccc(O)cc3s2)ccc1O
InChIKey: DAYMYZZIEYQKPM-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human recombinant Estrogen receptor beta.
Measurement: EC50 = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 284.38, ALogP 4.93, HBA 3, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): CCc1cc(-c2cc3ccc(O)cc3s2)ccc1O
InChIKey: ARGUEPADMHUSFC-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human recombinant Estrogen receptor beta.
Measurement: EC50 = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 270.35, ALogP 4.54, HBA 3, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): COCCOc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: RBGDXCYSDUHWLX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Salmonella enterica subsp. enterica serovar Typhi
UniProt: Q8Z9J9
Assay: Inhibitory activity against Escherichia coli dihydrofolate reductase
Measurement: Ki = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 274.32, ALogP 1.26, HBA 6, HBD 2, PSA 96.28, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)Nc1cccc(Cl)c1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(=O)O
InChIKey: UUFKMZAVQRCRDK-XZOQPEGZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity against ETA receptor in porcine aortic smooth muscle membrane
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 542.04, ALogP 3.68, HBA 4, HBD 6, PSA 152.42, QED 0.21
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)NCCC(=O)O)c1
InChIKey: DTSNLCNXOUHPFT-BJKOFHAPSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity against ETA receptor in porcine aortic smooth muscle membrane
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 521.62, ALogP 3.33, HBA 4, HBD 6, PSA 152.42, QED 0.22
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)C(=O)c2ccccc2[C@@H]2[C@H](C(=O)O)[C@H](C(=O)O)[C@H]32)cc1
InChIKey: ZGXRPHUWXAFFDA-GSPCLOLRSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards cloned human ETA receptor
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 412.44, ALogP 4.49, HBA 3, HBD 2, PSA 91.67, QED 0.66
Compound (SMILES): CC(O)CO
InChIKey: DNIAPMSPPWPWGF-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 76.1, ALogP -0.64, HBA 2, HBD 2, PSA 40.46, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(=O)O
InChIKey: ZLWNKQVWHKWFSP-LHEMBZLFSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity determined against ETA receptor in porcine aortic smooth muscle membrane
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 565.72, ALogP 3.47, HBA 4, HBD 6, PSA 152.42, QED 0.23
Compound (SMILES): COc1ccccc1COCCCOc1ncc([C@H]2CCNC[C@@H]2OCc2cc(OC)c3ccccc3c2OC)cn1
InChIKey: UNMOYPMWHBXSEG-NEEKEDPPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against purified recombinant human renin
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 573.69, ALogP 5.3, HBA 9, HBD 1, PSA 93.19, QED 0.2
Compound (SMILES): CC[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O
InChIKey: PZMNKWWUZKLTQN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Ability to dissociate radioligand [3H]NMS from muscarinic acetylcholine receptor M2 of porcine heart
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 389.58, ALogP 3.41, HBA 2, HBD 0, PSA 37.38, QED 0.31
Compound (SMILES): C[N+](C)(CCCN1C(=O)c2ccccc2C1=O)CCCN1C(=O)c2ccccc2C1=O
InChIKey: WZSFQQFIWVDJHH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Ability to dissociate radioligand [3H]NMS from muscarinic acetylcholine receptor M2 of porcine heart
Measurement: EC50 = 8810.49 nM (pChEMBL 5.050000190734863)
Descriptors: MW 420.49, ALogP 2.44, HBA 4, HBD 0, PSA 74.76, QED 0.49
Compound (SMILES): COc1nc(Br)cnc1NS(=O)(=O)c1cccc(C(N)=O)c1-c1ccc(CC(C)C)cc1
InChIKey: UKZIIQJFSMYSEP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro binding was measured by the displacement of [125I]ET1 from membranes prepared from MEL cells transfected with cloned human ETA receptors
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 519.42, ALogP 4.01, HBA 6, HBD 2, PSA 124.27, QED 0.46
Compound (SMILES): c1ccc(COCCCOc2ccc([C@H]3CCNC[C@@H]3OCc3ccc4cccnc4c3)cc2)cc1
InChIKey: SNGHUEZYHHPFDQ-VEEOACQBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against purified recombinant human renin
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 482.62, ALogP 5.88, HBA 5, HBD 1, PSA 52.61, QED 0.27
Compound (SMILES): CC(C)C[C@H](NC(=O)NCC(C)(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(=O)O
InChIKey: RJBXDYQFSZSRDW-LEWJYISDSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity determined against ETA receptor in porcine aortic smooth muscle membrane
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 501.63, ALogP 2.55, HBA 4, HBD 6, PSA 152.42, QED 0.26
Compound (SMILES): Cc1cc2cc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)ccc2[nH]1
InChIKey: CBFKPANXJWRIIF-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Ability to displace [3H]oxytocin from human OT receptor (hOT)
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 389.45, ALogP 4.24, HBA 3, HBD 1, PSA 65.64, QED 0.71
Compound (SMILES): Cn1ccc2cc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)ccc21
InChIKey: WYTAFYBKADHPGJ-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Ability to displace [3H]oxytocin from human OT receptor (hOT)
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 389.46, ALogP 3.94, HBA 4, HBD 0, PSA 54.78, QED 0.67
Compound (SMILES): Nc1ncc(Cc2cccc(O)c2)c(N)n1
InChIKey: QBQBQHCSEMOJAW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Salmonella enterica subsp. enterica serovar Typhi
UniProt: Q8Z9J9
Assay: Inhibitory activity against Escherichia coli dihydrofolate reductase
Measurement: Ki = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 216.24, ALogP 0.94, HBA 5, HBD 3, PSA 98.05, QED 0.69
Compound (SMILES): COCCOc1ccc(Cc2cnc(N)nc2N)cc1
InChIKey: IPNRBRMBXBDEFP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase
Measurement: Ki = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 274.32, ALogP 1.26, HBA 6, HBD 2, PSA 96.28, QED 0.77
Compound (SMILES): Nc1ncc(Cc2ccc(C(F)(F)F)cc2)c(N)n1
InChIKey: CJMXTBKLHYYCNQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition constant against binding of Escherichia coli dihydrofolate reductase
Measurement: Ki = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 268.24, ALogP 2.25, HBA 4, HBD 2, PSA 77.82, QED 0.88
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(=O)O
InChIKey: QAMIWBVQNOICHO-XZOQPEGZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity determined against ETA receptor in porcine aortic smooth muscle membrane
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 513.64, ALogP 2.79, HBA 4, HBD 5, PSA 143.63, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCC(C)CC1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(=O)O
InChIKey: GSRUXCOSJXLLMZ-XZOQPEGZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity determined against ETA receptor in porcine aortic smooth muscle membrane
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 513.64, ALogP 2.64, HBA 4, HBD 5, PSA 143.63, QED 0.31
Compound (SMILES): O=C(O)[C@H](CCC(=O)N1CCC(CCCC2CCNCC2)CC1)NS(=O)(=O)c1ccccc1
InChIKey: FSGURCKBGLLGFL-QFIPXVFZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of [125I]- Fg binding to fibrinogen receptor of activated human platelets
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 479.64, ALogP 2.61, HBA 5, HBD 3, PSA 115.81, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccn2)CC1
InChIKey: QWAMQPRHXWOEJC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of binding of [125I]8-OH-PIPAT ligand to 5-hydroxytryptamine 1A receptor of rat hippocampal homogenates
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 461.52, ALogP 3.47, HBA 7, HBD 0, PSA 92.05, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)NC(C)(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(=O)O
InChIKey: ASRMTGCQSRDGBE-VQTJNVASSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity determined against ETA receptor in porcine aortic smooth muscle membrane
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 487.6, ALogP 2.3, HBA 4, HBD 6, PSA 152.42, QED 0.29
Compound (SMILES): Oc1ccc2cc(-c3ccccc3)sc2c1
InChIKey: BTCAHHDEULKYID-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human recombinant Estrogen receptor beta.
Measurement: EC50 = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 226.3, ALogP 4.27, HBA 2, HBD 1, PSA 20.23, QED 0.66
Compound (SMILES): Cc1cc(-c2cc3c(O)cc(O)cc3s2)ccc1O
InChIKey: JBURDFWPYJNVPN-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human recombinant Estrogen receptor beta.
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 272.32, ALogP 3.99, HBA 4, HBD 3, PSA 60.69, QED 0.63
Compound (SMILES): CCCCOCCO
InChIKey: POAOYUHQDCAZBD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 118.18, ALogP 0.8, HBA 2, HBD 1, PSA 29.46, QED 0.54
Compound (SMILES): COc1ccc(CCOC(=O)CCNCC(O)COc2ccccc2)cc1OC
InChIKey: XGNZYEDDYSKZHR-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro ability to block beta-1 adrenergic receptor in guinea pig right atria.
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 403.48, ALogP 2.21, HBA 7, HBD 2, PSA 86.25, QED 0.39
Compound (SMILES): COC(=O)c1ccc(CNCC(O)COc2ccccc2C)cc1
InChIKey: VDNLNZJFAHPCND-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro ability to block beta-1 adrenergic receptor in guinea pig right atria.
Measurement: Kd = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 329.4, ALogP 2.31, HBA 5, HBD 2, PSA 67.79, QED 0.73
Compound (SMILES): Nc1cc2c(Nc3ccc4[nH]c(Cc5ccccc5)nc4c3)ncnc2cn1
InChIKey: HRXDZJIGRRYXTC-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06494
Assay: Inhibition of rat Receptor protein-tyrosine kinase erbB2
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 367.42, ALogP 3.82, HBA 6, HBD 3, PSA 105.4, QED 0.45
Compound (SMILES): Nc1cc2c(Nc3ccc4c(cnn4Cc4ccccc4)c3)ncnc2cn1
InChIKey: OITXPRQFNDGVOT-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06494
Assay: Inhibition of rat Receptor protein-tyrosine kinase erbB2
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 367.42, ALogP 3.75, HBA 7, HBD 2, PSA 94.54, QED 0.5
Compound (SMILES): Nc1cc2c(Nc3ccc4c(ccn4Cc4ccccc4)c3)ncnc2cn1
InChIKey: UMINLXGACJNLIC-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06494
Assay: Inhibition of rat Receptor protein-tyrosine kinase erbB2
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 366.43, ALogP 4.35, HBA 6, HBD 2, PSA 81.65, QED 0.49
Compound (SMILES): N[C@@H](CCC(=O)NC(CSCc1ccc(Cl)cc1)C(=O)NCC(=O)O)C(=O)O
InChIKey: IQORHLMJMXHNJX-UEWDXFNNSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition constant of compound against binding of Yeast Glyoxalase I
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 431.9, ALogP 0.45, HBA 6, HBD 5, PSA 158.82, QED 0.32
Compound (SMILES): O=C(c1ccc2ccoc2c1)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: LGVVOIKNYFMTNS-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Ability to displace [3H]oxytocin from human OT receptor (hOT)
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 376.41, ALogP 4.19, HBA 4, HBD 0, PSA 62.99, QED 0.67
Compound (SMILES): O=C1c2ccccc2[C@@H]2[C@H](C(=O)O)[C@H](C(=O)O)[C@@H]2c2ccc(-c3cccc4ccccc34)cc21
InChIKey: IINURLQUSCGKMH-ROXDYWFKSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards cloned human ETA receptor
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 448.47, ALogP 5.33, HBA 3, HBD 2, PSA 91.67, QED 0.44
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1
InChIKey: UXIGZRQVLGFTOU-VQXQMPIVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Binding affinity against aspartic protease renin.
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 630.85, ALogP 3.1, HBA 7, HBD 5, PSA 161.48, QED 0.2
Compound (SMILES): COc1cccc(-c2ccc3c(c2)C(=O)c2ccccc2[C@@H]2[C@H](C(=O)O)[C@H](C(=O)O)[C@H]32)c1
InChIKey: KLCWPVZQNLUMTN-GSPCLOLRSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards cloned human ETA receptor
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 428.44, ALogP 4.19, HBA 4, HBD 2, PSA 100.9, QED 0.65
Compound (SMILES): Cc1ccccc1-c1ccc2c(c1)C(=O)c1ccccc1[C@@H]1[C@H](C(=O)O)[C@H](C(=O)O)[C@H]21
InChIKey: FPPSDLIYYVXVBW-GSPCLOLRSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards cloned human ETA receptor
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 412.44, ALogP 4.49, HBA 3, HBD 2, PSA 91.67, QED 0.66
Compound (SMILES): N[C@@H](CCC(=O)NC(CSCCC(=O)c1ccccc1)C(=O)NCC(=O)O)C(=O)O
InChIKey: SFDCSAYAWIDXIJ-LSLKUGRBSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition constant of compound against binding of Yeast Glyoxalase I
Measurement: Ki = 38904.51 nM (pChEMBL 4.409999847412109)
Descriptors: MW 439.49, ALogP -0.13, HBA 7, HBD 5, PSA 175.89, QED 0.2
Compound (SMILES): N[C@@H](CCC(=O)NC(CSCCc1ccccc1)C(=O)NCC(=O)O)C(=O)O
InChIKey: FINBIIVGUYXZNL-LSLKUGRBSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition constant of compound against binding of Yeast Glyoxalase I
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 411.48, ALogP -0.16, HBA 6, HBD 5, PSA 158.82, QED 0.28
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12
InChIKey: XHEFDIBZLJXQHF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 2308 nM (pChEMBL 5.639999866485596)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.51
Compound (SMILES): O=C1COC(C#Cc2ccccc2)(C(F)(F)F)c2cc(Cl)ccc2N1
InChIKey: ZMIOLCLUEBCNKV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for its ability to inhibit HIV-1 Reverse Transcriptase in an in vitro enzyme assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 365.74, ALogP 4.12, HBA 2, HBD 1, PSA 38.33, QED 0.71
Compound (SMILES): CCCN(C/C=C/I)C1CCc2cccc(O)c2C1
InChIKey: QBXHUZJZYDSLRH-RUDMXATFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of binding of [125I]8-OH-PIPAT ligand to 5-hydroxytryptamine 1A receptor of rat hippocampal homogenates
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 371.26, ALogP 3.91, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)NCc1ccc2ccccc2n1)NS(C)(=O)=O
InChIKey: DCQUVLOVMMTUEM-OWHBQTKESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required for in vitro inhibitory activity against HIV-1 protease
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 673.84, ALogP 3.02, HBA 7, HBD 5, PSA 166.59, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=O)CC1CCCC1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(=O)O
InChIKey: HZGVXEXSXITKMU-XZOQPEGZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity determined against ETA receptor in porcine aortic smooth muscle membrane
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 498.62, ALogP 2.9, HBA 4, HBD 5, PSA 140.39, QED 0.29
Compound (SMILES): CCCCC(CC)CO
InChIKey: YIWUKEYIRIRTPP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 130.23, ALogP 2.2, HBA 1, HBD 1, PSA 20.23, QED 0.6
Compound (SMILES): CC(C)CNCC(O)COc1ccccc1
InChIKey: ZCSOJUBZNQXUFB-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro ability to block beta-1 adrenergic receptor in guinea pig right atria.
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 223.32, ALogP 1.67, HBA 3, HBD 2, PSA 41.49, QED 0.74
Compound (SMILES): COc1cc2ncnc(Nc3ccc4nc(Cc5ccccc5)[nH]c4c3)c2cc1OC
InChIKey: HKZADGIXTKBZTF-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06494
Assay: Inhibition of rat Receptor protein-tyrosine kinase erbB2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 411.47, ALogP 4.86, HBA 6, HBD 2, PSA 84.95, QED 0.42
Compound (SMILES): N[C@@H](CCC(=O)NC(CSCc1ccc(F)cc1)C(=O)NCC(=O)O)C(=O)O
InChIKey: BNCZVMRBYISWMD-UEWDXFNNSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition constant of compound against binding of Yeast Glyoxalase I
Measurement: Ki = 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 415.44, ALogP -0.06, HBA 6, HBD 5, PSA 158.82, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCC1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(=O)O
InChIKey: SSLBUOVBFKPQMF-FCHUYYIVSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity determined against ETA receptor in porcine aortic smooth muscle membrane
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 499.61, ALogP 2.4, HBA 4, HBD 5, PSA 143.63, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCC1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(=O)O
InChIKey: VAZFQLZHXLXVSD-LEWJYISDSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity determined against ETA receptor in porcine aortic smooth muscle membrane
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 485.59, ALogP 2.01, HBA 4, HBD 5, PSA 143.63, QED 0.33
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CN2CCC1CC2
InChIKey: FEROPKNOYKURCJ-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Relaxation of carbachol induced contractions of rat tunica muscularis mucosae
Measurement: ED50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 309.8, ALogP 1.75, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): NC(C/C=C(\c1ccsc1)c1ccc(F)cc1F)C(=O)[O-].[Na+]
InChIKey: WEPXGJOEDSBVKK-KODGKZAJSA-M
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: In vitro glycine reuptake inhibitory activity against glycine transporter type-1 isoform C (GlyT-1c) transporter cells after incubation at 30 degrees for 30 min in presence of 50 nM [3H]glycine.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.34, ALogP 3.26, HBA 3, HBD 2, PSA 63.32, QED 0.89
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIKey: RHADMHOBZRGRTJ-OIFRRMEBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 609.73, ALogP 3.07, HBA 6, HBD 5, PSA 163.51, QED 0.17
Compound (SMILES): O=C(O)C(S)C(S)C(=O)O
InChIKey: ACTRVOBWPAIOHC-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  75870 nM (pChEMBL 4.119999885559082)
Descriptors: MW 182.22, ALogP -0.25, HBA 4, HBD 4, PSA 74.6, QED 0.45
Compound (SMILES): O=C(O)CNc1ccccc1C(=O)O
InChIKey: PJUXPMVQAZLJEX-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 195.17, ALogP 0.88, HBA 3, HBD 3, PSA 86.63, QED 0.66
Compound (SMILES): CC(C)c1ccc(C(=CCC(N)C(=O)[O-])c2ccc(C(C)C)cc2)cc1.[Na+]
InChIKey: OUEDNIWBYZFWMY-UHFFFAOYSA-M
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: In vitro glycine reuptake inhibitory activity against glycine transporter type-1 isoform C (GlyT-1c) transporter cells after incubation at 30 degrees for 30 min in presence of 50 nM [3H]glycine.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.49, ALogP 5.17, HBA 2, HBD 2, PSA 63.32, QED 0.72
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)CN12)C(=O)C(=O)NCc1ccccc1
InChIKey: YZSIAGKEGXROBU-NDIVSWGXSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory concentration against trypsin.
Measurement: Ki = 0.073 nM (pChEMBL 10.140000343322754)
Descriptors: MW 548.69, ALogP 0.26, HBA 7, HBD 6, PSA 169.67, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)CN12)C(=O)C(=O)NCCc1ccccc1
InChIKey: PYTGVMNMEXWEOU-SAGWHXFDSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory concentration against trypsin.
Measurement: Ki = 0.027 nM (pChEMBL 10.569999694824219)
Descriptors: MW 562.72, ALogP 0.3, HBA 7, HBD 6, PSA 169.67, QED 0.09
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIKey: JVHAASOSSONHOU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibition of [3H]spiperone binding to 5-hydroxytryptamine 1A receptor from rat hippocampal tissue.
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 381.48, ALogP 1.19, HBA 6, HBD 0, PSA 69.64, QED 0.42
Compound (SMILES): O=C1CCCCC1CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: PFWYQMRPYJCLKX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards rat serotonin transporter (SERT)
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 406.57, ALogP 4.17, HBA 4, HBD 0, PSA 32.78, QED 0.66
Compound (SMILES): O=C1c2ccccc2CN1CCCCN1CCC(c2ccccc2)C1
InChIKey: ILQNTXCJQDSEDV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity against 5-HT2A receptor of rat cerebral cortex using [3H]ketanserin
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 334.46, ALogP 3.91, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): CC(C)C[C@@H](N)[C@H](O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C)C(C)C
InChIKey: QFAADIRHLBXJJS-ZAZJUGBXSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Compound was evaluated for the inhibition of Aminopeptidase M (AP-M) and the inhibition constant was determined after preincubating the enzyme and inhibitor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 474.56, ALogP -0.95, HBA 7, HBD 7, PSA 208.15, QED 0.17
Compound (SMILES): O=C(NO)[C@H]1C[C@@H](O)CCN1S(=O)(=O)c1ccc(OCc2ccccc2Cl)cc1
InChIKey: RIYWMJMELHHCTR-KBXCAEBGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF-alpha release was determined in LPS-stimulated human whole blood assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 440.91, ALogP 1.94, HBA 6, HBD 3, PSA 116.17, QED 0.47
Compound (SMILES): COC(=O)[C@@H]1CCN(S(=O)(=O)c2ccc(OCc3ccc(F)cc3)cc2)[C@@H](C(=O)NO)C1
InChIKey: LBWSTPFPCOJWNQ-DNVCBOLYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against Matrix metalloprotease-1 was determined
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 466.49, ALogP 1.85, HBA 7, HBD 2, PSA 122.24, QED 0.36
Compound (SMILES): CN1C(=O)c2c(nc(-c3ccc(C4CCCCC4)cc3)n2Cc2ccccc2)N2CC3(CCCC3)N=C12
InChIKey: COWBACSJPXQWNS-UHFFFAOYSA-N
Target: Phosphodiesterase 3B (SINGLE PROTEIN), Bos taurus
UniProt: E1BN64
Assay: Inhibition of bovine heart phosphodiesterase 3
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 493.66, ALogP 6.22, HBA 5, HBD 0, PSA 53.73, QED 0.43
Compound (SMILES): O=C(CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1cccc(F)c1
InChIKey: YCMFUDYAPRZFNK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards rat serotonin transporter (SERT)
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 482.55, ALogP 5.1, HBA 4, HBD 0, PSA 32.78, QED 0.38