lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: PDNANSUBGUJUJY-RCEFDBTISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity was determined on delta [3H]DPDPE site in rat brain synaptosomes by radioreceptor assay
Measurement: Ki = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 782.9, ALogP -1.32, HBA 10, HBD 9, PSA 292.45, QED 0.07
Compound (SMILES): Cc1cc(NC(=O)CCc2ccc3[nH]c(-c4ccc(Br)s4)nc3c2)ccc1N1CCOCC1=O
InChIKey: NDBXXNQRXRYAOT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity of the compoumd to human coagulation factor Xa
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 539.46, ALogP 5.3, HBA 5, HBD 2, PSA 87.32, QED 0.35
Compound (SMILES): COc1cc(OC)c(CNc2ncnc3c(OC)c(OC)c(OC)cc23)c(OC)c1
InChIKey: ZOUOIRBVHPINKE-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against cyclic GMP-phosphodiesterase (PDE V) isolated from porcine aorta.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.45, ALogP 3.29, HBA 9, HBD 1, PSA 93.19, QED 0.56
Compound (SMILES): COc1cc2c(NCc3ccc4c(c3)CCC4)ncnc2c(OC)c1OC
InChIKey: RBVLYWWMOQTNTG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against cyclic GMP-phosphodiesterase (PDE V) isolated from porcine aorta.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 365.43, ALogP 3.76, HBA 6, HBD 1, PSA 65.5, QED 0.72
Compound (SMILES): COc1cc2c(NCc3ccc4c(c3)OCCO4)ncnc2c(OC)c1OC
InChIKey: VSZUBXSKWYKPFV-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against cyclic GMP-phosphodiesterase (PDE V) isolated from porcine aorta.
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 383.4, ALogP 3.04, HBA 8, HBD 1, PSA 83.96, QED 0.7
Compound (SMILES): C[C@](O)(COc1ccc(I)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: PJANTQSJBUANIU-INIZCTEOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]mibolerone from androgen receptor in intact rat ventral prostate cytosol by competitive binding assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 510.21, ALogP 3.99, HBA 5, HBD 2, PSA 101.7, QED 0.35
Compound (SMILES): CCNc1cccnc1N(CC)C1CCN(C(=O)c2cc3cc(NS(=O)(=O)C(C)C)ccc3[nH]2)CC1
InChIKey: BIQFVVHHRNCUJC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of recombinant reverse transcriptase (WT) of HIV-1 IIIB
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 512.68, ALogP 4.28, HBA 6, HBD 3, PSA 110.43, QED 0.39
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2c[nH]cn2)n1Cc1ccc(C(=O)OC)cc1
InChIKey: LLTIWGZZYQICSH-OYKKKHCWSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 54.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 518.62, ALogP 4.39, HBA 7, HBD 1, PSA 113.42, QED 0.22
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2nn[nH]n2)n1Cc1ccc(C(=O)OC)cc1
InChIKey: SKNMDFCVYBECQT-STZFKDTASA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 41.7 nM (pChEMBL 7.380000114440918)
Descriptors: MW 520.59, ALogP 3.18, HBA 9, HBD 1, PSA 139.2, QED 0.22
Compound (SMILES): CCCCCCOc1ccc(C(=O)NCC2CCCC2(C)C)cc1
InChIKey: QTRFMUNULDZMGC-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70344
Assay: Molar concentration required to inhibit 50% of the activating delayed-rectifier K+ current in isolated guinea pig ventricular myocytes
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 331.5, ALogP 5.2, HBA 2, HBD 1, PSA 38.33, QED 0.63
Compound (SMILES): CCCCCCOc1ccc(C(=O)NC2CCC(C)(C)C2)cc1
InChIKey: SPDGMSMRHOXECU-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70344
Assay: Molar concentration required to inhibit 50% of the activating delayed-rectifier K+ current in isolated guinea pig ventricular myocytes
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 317.47, ALogP 4.95, HBA 2, HBD 1, PSA 38.33, QED 0.69
Compound (SMILES): COc1cc2c(NCCc3ccc4c(c3)OCO4)ncnc2c(OC)c1OC
InChIKey: MANOKUWUMRUWHK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against cyclic GMP-phosphodiesterase (PDE V) isolated from porcine aorta.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 383.4, ALogP 3.04, HBA 8, HBD 1, PSA 83.96, QED 0.67
Compound (SMILES): CCCCc1ncc(/C=C2\C(=O)N(CCCC)C(=O)N2CCCC)n1Cc1ccc(C(=O)O)cc1
InChIKey: XYGCGZJECLFCKR-HAVVHWLPSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 480.61, ALogP 5.18, HBA 5, HBD 1, PSA 95.74, QED 0.31
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2CCCC)n1Cc1ccc(C(=O)O)cc1
InChIKey: XYGCGZJECLFCKR-QJOMJCCJSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 480.61, ALogP 5.18, HBA 5, HBD 1, PSA 95.74, QED 0.31
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2cccc3ccccc23)CC1
InChIKey: DVPUYYGAHQBZEY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity was determined against cloned 5-hydroxytryptamine 4E receptor isoform expressed in C6 glial cells incubated with 0.2 nM [3H]GR-113808
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 439.94, ALogP 4.06, HBA 6, HBD 1, PSA 68.03, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)NO)cc1
InChIKey: LESWPEHJOFXIJI-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 182.18, ALogP 1.21, HBA 3, HBD 3, PSA 70.59, QED 0.48
Compound (SMILES): CCCCC(=O)Nc1ccc(Br)c(-n2nc(C)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)cc3F)c2=O)c1
InChIKey: IJGCUOYSJNXEAC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 1 in rabbit aorta membrane preparations.
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 716.63, ALogP 6.3, HBA 9, HBD 2, PSA 141.39, QED 0.2
Compound (SMILES): CCCCC(=O)Nc1ccc(Br)c(-n2nc(CC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)c4ccccc4F)cc3F)c2=O)c1
InChIKey: RGSWLSVTRUVUDY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 1 in rabbit aorta membrane preparations.
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 752.64, ALogP 6.6, HBA 8, HBD 2, PSA 132.16, QED 0.15
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)N(CO)C(=O)N2Cc2csc(C)n2)n1Cc1ccc(C(=O)OC)cc1
InChIKey: XWDLJFUUQIEWJV-JJFYIABZSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 523.62, ALogP 3.58, HBA 9, HBD 1, PSA 117.86, QED 0.25
Compound (SMILES): COc1ccc(-c2cc(=O)c3cc(OC)c(OC)c(OC)c3o2)cc1F
InChIKey: ZMPFPACONAEPTF-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Concentration that cause a 50% inhibition in tubulin assembly as measured by an increase in turbidity using microtubule assembly assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 360.34, ALogP 3.63, HBA 6, HBD 0, PSA 67.13, QED 0.69
Compound (SMILES): COc1ccc(-c2cc(=O)c3cc(OC)c(OC)c(OC)c3o2)cc1O
InChIKey: ASLSBHINEFFCIB-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Concentration that cause a 50% inhibition in tubulin assembly as measured by an increase in turbidity using microtubule assembly assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.35, ALogP 3.2, HBA 7, HBD 1, PSA 87.36, QED 0.75
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3S[C@H]2c2ccc(OCCN3CCCCC3)c(Br)c2)cc1
InChIKey: UTBCSHYTMNCDPU-SXOMAYOGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human estrogen receptor alpha
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 558.56, ALogP 7.41, HBA 6, HBD 2, PSA 52.93, QED 0.33
Compound (SMILES): CCCc1nn(-c2cc(NC(=O)COCC)ccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIKey: WASQCAWSXGBIRX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 1 in rabbit aorta membrane preparations.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 735.76, ALogP 6.05, HBA 10, HBD 2, PSA 150.62, QED 0.17
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2cscn2)n1Cc1ccc(C(=O)OC)cc1
InChIKey: JCVFCEODVFBSJP-OYKKKHCWSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 535.67, ALogP 5.12, HBA 8, HBD 0, PSA 97.63, QED 0.18
Compound (SMILES): CCCCCCOc1ccc(C(=O)NCCC(C)(C)C)cc1
InChIKey: JPQPUSQXWSSOFH-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70344
Assay: Molar concentration required to inhibit 50% of the activating delayed-rectifier K+ current in isolated guinea pig ventricular myocytes
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 305.46, ALogP 4.81, HBA 2, HBD 1, PSA 38.33, QED 0.66
Compound (SMILES): CCCCC1CCCC(=O)OC[C@H](NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(=O)O1
InChIKey: DUXACQJRHUDRNF-YNAQIGMBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin inhibition (at pH 7.4)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 673.85, ALogP 4.25, HBA 9, HBD 4, PSA 169.36, QED 0.21
Compound (SMILES): CC(C)CC1CCC(=O)OC[C@H](NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(=O)O1
InChIKey: PXHMLCBAGUJPKY-HZTNGUQMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin inhibition (at pH 7.4)
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 659.82, ALogP 3.72, HBA 9, HBD 4, PSA 169.36, QED 0.23
Compound (SMILES): CCCCCCOc1ccc(C(=O)NCCN(CC)CC)cc1
InChIKey: ZVGROIFLIDCWLT-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70344
Assay: Molar concentration required to inhibit 50% of the activating delayed-rectifier K+ current in isolated guinea pig ventricular myocytes
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 320.48, ALogP 3.72, HBA 3, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): CCOC(=O)N1CCN(CCOC(=O)c2cc(Cl)c(N)cc2OC)CC1
InChIKey: MKJUSWFBSFKEPH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity was determined against cloned 5-hydroxytryptamine 4E receptor isoform expressed in C6 glial cells incubated with 0.2 nM [3H]GR-113808
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 385.85, ALogP 1.86, HBA 7, HBD 1, PSA 94.33, QED 0.59
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2ccccc2F)CC1
InChIKey: LZSQXRQOXNBANQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity was determined against cloned 5-hydroxytryptamine 4E receptor isoform expressed in C6 glial cells incubated with 0.2 nM [3H]GR-113808
Measurement: Ki = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 407.87, ALogP 3.05, HBA 6, HBD 1, PSA 68.03, QED 0.59
Compound (SMILES): CCN(CC)CC1CCCC(=O)OC[C@H](NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(=O)O1
InChIKey: MBXIQNNQZWUDGS-PXSNYUHUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin inhibition (at pH 7.4)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 702.89, ALogP 3.4, HBA 10, HBD 4, PSA 172.6, QED 0.2
Compound (SMILES): CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N[C@H]1COC(=O)CCCC(CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
InChIKey: HANAVPDNPGTSDP-PXSNYUHUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin inhibition (at pH 7.4)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 716.87, ALogP 2.39, HBA 11, HBD 4, PSA 181.83, QED 0.22
Compound (SMILES): COc1cc2c(Nc3ccc4c(c3)OCO4)ncnc2c(OC)c1OC
InChIKey: LZOYBIPMMGHUQV-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against cyclic GMP-phosphodiesterase (PDE V) isolated from porcine aorta.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 355.35, ALogP 3.13, HBA 8, HBD 1, PSA 83.96, QED 0.75
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)N(COC)C(=O)N2Cc2csc(C)n2)n1Cc1ccc(C(=O)OC)cc1
InChIKey: APFZDDCRSZUWSL-FMCGGJTJSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 47.8 nM (pChEMBL 7.320000171661377)
Descriptors: MW 537.64, ALogP 4.23, HBA 9, HBD 0, PSA 106.86, QED 0.2
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)N(CCCO)C(=O)N2Cc2csc(C)n2)n1Cc1ccc(C(=O)OC)cc1
InChIKey: FMSLROBRJCJOHN-OYKKKHCWSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 47.9 nM (pChEMBL 7.320000171661377)
Descriptors: MW 551.67, ALogP 4.01, HBA 9, HBD 1, PSA 117.86, QED 0.21
Compound (SMILES): CC(C)(C)CCNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: KKIJCHVXXASCHI-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70344
Assay: Molar concentration required to inhibit 50% of the activating delayed-rectifier K+ current in isolated guinea pig ventricular myocytes
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 281.4, ALogP 4.52, HBA 1, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: JZBQTPFUQPRRKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity was determined against cloned 5-hydroxytryptamine 4E receptor isoform expressed in C6 glial cells incubated with 0.2 nM [3H]GR-113808
Measurement: Ki = 199.2 nM (pChEMBL 6.699999809265137)
Descriptors: MW 457.88, ALogP 3.93, HBA 6, HBD 1, PSA 68.03, QED 0.52
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2ccccc2OC)CC1
InChIKey: VDFVGSSOSOLGGL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity was determined against cloned 5-hydroxytryptamine 4E receptor isoform expressed in C6 glial cells incubated with 0.2 nM [3H]GR-113808
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 419.91, ALogP 2.92, HBA 7, HBD 1, PSA 77.26, QED 0.55
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](NC=O)C(N)=O)cc1
InChIKey: BTABKZCJZXLEMX-YTSWYTFXSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of binding of radiolabeled histrelin to Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary gland membranes
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 1562.24
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@@H]2C(=O)N[C@H](NC=O)C(N)=O)cc1
InChIKey: BTABKZCJZXLEMX-GHSRHIAPSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of binding of radiolabeled histrelin to Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary gland membranes
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 1562.24
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2cc(C)on2)n1Cc1ccc(C(=O)OC)cc1
InChIKey: HLGVRYPDTCEHSD-XYGWBWBKSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 533.63, ALogP 4.96, HBA 8, HBD 0, PSA 110.77, QED 0.18
Compound (SMILES): C[C@](O)(CSc1ccc(NC(=O)C(F)(F)F)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: BLSRHMKMXLKAGL-KRWDZBQOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of [3H]mibolerone binding to cytosolic androgen receptor of rat ventral prostate
Measurement: Ki = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 511.4, ALogP 4.6, HBA 6, HBD 3, PSA 121.57, QED 0.22
Compound (SMILES): CC(=O)Nc1ccc(SC[C@@](C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1
InChIKey: NDPHFBYLOVVWLR-GOSISDBHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of [3H]mibolerone binding to cytosolic androgen receptor of rat ventral prostate
Measurement: Ki = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 457.43, ALogP 4.05, HBA 6, HBD 3, PSA 121.57, QED 0.33
Compound (SMILES): CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSC4CCCC4)C3CC12
InChIKey: OKIUTKPINBNARN-HANPYULSSA-N
Target: Multidrug transporter MdfA (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEY8
Assay: Inhibition of [3H]tetracycline uptake into everted membrane vesicles, prepared from tetracycline resistant Escherichia coli D1-209
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 528.63, ALogP 2.18, HBA 9, HBD 5, PSA 161.39, QED 0.36
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3S[C@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: HRVIOIRMUAIGBG-RRPNLBNLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human estrogen receptor alpha
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 479.67, ALogP 6.64, HBA 6, HBD 2, PSA 52.93, QED 0.41
Compound (SMILES): CN(CCc1ccccc1)C(=O)Cn1cc(C=O)c2cc(OCc3ccccc3)ccc21
InChIKey: QIDZSYZQYOITCV-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Compound was evaluated for Leukotriene B4 receptor binding, obtained from radioligand binding assay using guinea pig spleen cell membrane
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 426.52, ALogP 4.73, HBA 4, HBD 0, PSA 51.54, QED 0.36
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2ccno2)n1Cc1ccc(C(=O)OC)cc1
InChIKey: BWQUWUIRBWFDHQ-JLPGSUDCSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 519.6, ALogP 4.65, HBA 8, HBD 0, PSA 110.77, QED 0.19
Compound (SMILES): CC(C)CC1CCCC(=O)OC[C@H](NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(=O)O1
InChIKey: HODFMANXJCFDSE-YNAQIGMBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin inhibition (at pH 7.4)
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 673.85, ALogP 4.11, HBA 9, HBD 4, PSA 169.36, QED 0.22
Compound (SMILES): CN1C(=O)[C@H](NC(=O)/C=C/c2ccc(Cl)cc2Cl)N=C(c2ccccc2)c2ccccc21
InChIKey: BYULDQRRUINTAA-SWDTZWKESA-N
Target: Potassium voltage-gated channel subfamily KQT member 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70344
Assay: Molar concentration required to inhibit 50% of the activating delayed-rectifier K+ current in isolated guinea pig ventricular myocytes
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 464.35, ALogP 4.96, HBA 3, HBD 1, PSA 61.77, QED 0.56
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN2CCCCC2)cc1
InChIKey: WXYWMSOSIIBMMM-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70344
Assay: Molar concentration required to inhibit 50% of the activating delayed-rectifier K+ current in isolated guinea pig ventricular myocytes
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 317.47, ALogP 4.7, HBA 3, HBD 0, PSA 29.54, QED 0.46
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: AHSZYFPXZMOGPF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity was determined against cloned 5-hydroxytryptamine 4E receptor isoform expressed in C6 glial cells incubated with 0.2 nM [3H]GR-113808
Measurement: Ki = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 407.87, ALogP 3.05, HBA 6, HBD 1, PSA 68.03, QED 0.59
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(O)c2)oc2ccccc12
InChIKey: KPGMHZQXQVDYNT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): O=C1CC(c2ccccc2)(c2ccccc2)OC(O)=C1SCCc1ccccc1
InChIKey: OYOJXGMENLRLGF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 402.52, ALogP 5.62, HBA 4, HBD 1, PSA 46.53, QED 0.58
Compound (SMILES): O=C1CC(c2ccccc2)(c2ccccc2)OC(O)=C1SCc1ccccc1
InChIKey: BJWGSMUYUWDHOF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 388.49, ALogP 5.58, HBA 4, HBD 1, PSA 46.53, QED 0.62
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)C[C@](C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1
InChIKey: BEMXSWLOMCOYSK-SFHVURJKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of [3H]mibolerone binding to cytosolic androgen receptor of rat ventral prostate
Measurement: Ki = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 489.43, ALogP 2.74, HBA 7, HBD 3, PSA 155.71, QED 0.4
Compound (SMILES): CC(C)c1ccccc1SC1=C(O)OC(CCc2ccccc2)(c2ccccc2)CC1=O
InChIKey: HLRRGLREOQOOKF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease at pH 4.7
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 444.6, ALogP 7.15, HBA 4, HBD 1, PSA 46.53, QED 0.42
Compound (SMILES): CC(C)CCC1(c2ccccc2)CC(=O)C(SCc2ccccc2)=C(O)O1
InChIKey: RTSSMJQWDNNOCX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 382.52, ALogP 5.97, HBA 4, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2CCc2ccccc2)n1Cc1ccc(C(=O)OC)cc1
InChIKey: CXFPZCWCMDELAK-HFTWOUSFSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 542.68, ALogP 5.71, HBA 6, HBD 0, PSA 84.74, QED 0.16
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(Cc2ccccc2)CC1
InChIKey: SHBKNTDLSDWDFF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity was determined against cloned 5-hydroxytryptamine 4E receptor isoform expressed in C6 glial cells incubated with 0.2 nM [3H]GR-113808
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 403.91, ALogP 2.91, HBA 6, HBD 1, PSA 68.03, QED 0.57
Compound (SMILES): CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSC(C)(C)C)C3[C@H](O)C12
InChIKey: JZEGWEVJSMZTCF-RJRXTTTASA-N
Target: Multidrug transporter MdfA (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEY8
Assay: Inhibition of [3H]tetracycline uptake into everted membrane vesicles, prepared from tetracycline resistant Escherichia coli D1-209
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 532.62, ALogP 1.01, HBA 10, HBD 6, PSA 181.62, QED 0.31
Compound (SMILES): CC(C)CSC[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3[C@@H](O)C21
InChIKey: KZESLXRHSKLLBC-RTBKZBSSSA-N
Target: Multidrug transporter MdfA (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEY8
Assay: Inhibition of [3H]tetracycline uptake into everted membrane vesicles, prepared from tetracycline resistant Escherichia coli D1-209
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 532.62, ALogP 1.02, HBA 10, HBD 6, PSA 181.62, QED 0.29
Compound (SMILES): CCCCSC[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3[C@@H](O)C21
InChIKey: AXVDAFVBOYJDPC-RTBKZBSSSA-N
Target: Multidrug transporter MdfA (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEY8
Assay: Inhibition of [3H]tetracycline uptake into everted membrane vesicles, prepared from tetracycline resistant Escherichia coli D1-209
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 532.62, ALogP 1.17, HBA 10, HBD 6, PSA 181.62, QED 0.22
Compound (SMILES): CC(C)SC[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3[C@@H](O)C21
InChIKey: PZDIQVQQLPUURG-BPCIZGIYSA-N
Target: Multidrug transporter MdfA (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEY8
Assay: Inhibition of [3H]tetracycline uptake into everted membrane vesicles, prepared from tetracycline resistant Escherichia coli D1-209
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 518.59, ALogP 0.77, HBA 10, HBD 6, PSA 181.62, QED 0.3
Compound (SMILES): CCN(CC)CCOc1ccc(C(C)(C)CC(C)(C)C)cc1
InChIKey: SIIOBLZIIKTITJ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70344
Assay: Molar concentration required to inhibit 50% of the activating delayed-rectifier K+ current in isolated guinea pig ventricular myocytes
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 305.51, ALogP 5.12, HBA 2, HBD 0, PSA 12.47, QED 0.66
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2csc(C)n2)n1Cc1ccc(C(=O)OC)cc1
InChIKey: PCJLKHNHECWWOF-MYYYXRDXSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 549.7, ALogP 5.43, HBA 8, HBD 0, PSA 97.63, QED 0.17
Compound (SMILES): Nc1ncnc2c1ncn2C1OC(CO)[C@H](NC(=O)CCCCc2ccccc2)C1O
InChIKey: UJEDGPKFDAGKNP-LYSMVYBYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor was determined, in the absence of GTP in rat cortical membrane.
Measurement: Ki = 7840 nM (pChEMBL 5.110000133514404)
Descriptors: MW 426.48, ALogP 0.56, HBA 9, HBD 4, PSA 148.41, QED 0.38
Compound (SMILES): CC(C)c1ccccc1SC1=C(O)OC(c2ccccc2)(c2ccccc2)CC1=O
InChIKey: ZUOZJACWRCPJQD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 416.54, ALogP 6.56, HBA 4, HBD 1, PSA 46.53, QED 0.51
Compound (SMILES): Nc1ccc(CNc2ncnc3cc(N)ncc23)cc1
InChIKey: HIWFHPSOFUPDSH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation by full length Epidermal growth factor receptor from human A431 carcinoma cells.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.31, ALogP 1.8, HBA 6, HBD 3, PSA 102.74, QED 0.62
Compound (SMILES): Nc1cc2ncnc(NCc3ccc([N+](=O)[O-])cc3)c2cn1
InChIKey: WHFXKHSZKZPINP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation by full length Epidermal growth factor receptor from human A431 carcinoma cells.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.29, ALogP 2.13, HBA 7, HBD 2, PSA 119.86, QED 0.56
Compound (SMILES): CCNc1cccnc1N(C(C)C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: YOVNAFJLQDNTNC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of recombinant reverse transcriptase (WT) of HIV-1 IIIB
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 498.65, ALogP 3.89, HBA 6, HBD 3, PSA 110.43, QED 0.43
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2ncccn2)CC1
InChIKey: QZWGOZASIAHHGS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity was determined against cloned 5-hydroxytryptamine 4E receptor isoform expressed in C6 glial cells incubated with 0.2 nM [3H]GR-113808
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 391.86, ALogP 1.7, HBA 8, HBD 1, PSA 93.81, QED 0.59
Compound (SMILES): CN1CCCN(c2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)CC1
InChIKey: PDIHJJKJNCYFNK-IZZNHLLZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human estrogen receptor alpha
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 448.59, ALogP 5.21, HBA 6, HBD 2, PSA 56.17, QED 0.57
Compound (SMILES): COc1cccc(N2CCN(CCOC(=O)c3cc(Cl)c(N)cc3OC)CC2)c1
InChIKey: VUPLWNSHTPTZLS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity was determined against cloned 5-hydroxytryptamine 4E receptor isoform expressed in C6 glial cells incubated with 0.2 nM [3H]GR-113808
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 419.91, ALogP 2.92, HBA 7, HBD 1, PSA 77.26, QED 0.55
Compound (SMILES): COc1ccc(N2CCN(CCOC(=O)c3cc(Cl)c(N)cc3OC)CC2)cc1
InChIKey: XQHVMHQIMOXAQD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity was determined against cloned 5-hydroxytryptamine 4E receptor isoform expressed in C6 glial cells incubated with 0.2 nM [3H]GR-113808
Measurement: Ki = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 419.91, ALogP 2.92, HBA 7, HBD 1, PSA 77.26, QED 0.55
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2cnc(Cl)nc2)CC1
InChIKey: RDXUUJHSZMORHR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity was determined against cloned 5-hydroxytryptamine 4E receptor isoform expressed in C6 glial cells incubated with 0.2 nM [3H]GR-113808
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 426.3, ALogP 2.35, HBA 8, HBD 1, PSA 93.81, QED 0.43
Compound (SMILES): COc1cc2c(NCc3ccncc3)ncnc2c(OC)c1OC
InChIKey: AIBLSZAWTFLNKN-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against cyclic GMP-phosphodiesterase (PDE V) isolated from porcine aorta.
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 326.36, ALogP 2.66, HBA 7, HBD 1, PSA 78.39, QED 0.75
Compound (SMILES): CCCc1c(OCc2ccc3c(c2)OCO3)ccc2c(=O)cc(C(=O)O)oc12
InChIKey: QUVFGAGAYBEYGD-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against cyclic GMP-phosphodiesterase (PDE V) isolated from porcine aorta.
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 382.37, ALogP 3.75, HBA 6, HBD 1, PSA 95.2, QED 0.69
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2ccccn2)n1Cc1ccc(C(=O)OC)cc1
InChIKey: HHMHGGNERDRKED-ITYLOYPMSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 529.64, ALogP 5.06, HBA 7, HBD 0, PSA 97.63, QED 0.18
Compound (SMILES): CCCCC(=O)Nc1ccc(Br)c(-n2nc(CC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)c4cc(F)ccc4F)cc3F)c2=O)c1
InChIKey: FDFADTZMGVFJIN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 1 in rabbit aorta membrane preparations.
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 770.63, ALogP 6.74, HBA 8, HBD 2, PSA 132.16, QED 0.14
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2cccc[n+]2[O-])n1Cc1ccc(C(=O)OC)cc1
InChIKey: METOVTOATLTHQU-ITYLOYPMSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 545.64, ALogP 4.3, HBA 7, HBD 0, PSA 111.68, QED 0.11
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2cnccn2)CC1
InChIKey: VEWTXLPGCHUMNW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity was determined against cloned 5-hydroxytryptamine 4E receptor isoform expressed in C6 glial cells incubated with 0.2 nM [3H]GR-113808
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 391.86, ALogP 1.7, HBA 8, HBD 1, PSA 93.81, QED 0.59
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)NC(=O)N2CCCC)n1Cc1ccc(C(=O)OC)cc1
InChIKey: KDVNHNAVYJGVGP-ZHZULCJRSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 438.53, ALogP 3.75, HBA 6, HBD 1, PSA 93.53, QED 0.35
Compound (SMILES): Nc1cc2ncnc(NCc3cccc(Br)c3)c2cn1
InChIKey: DSHKTWXJICRQFJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation by full length Epidermal growth factor receptor from human A431 carcinoma cells.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 330.19, ALogP 2.98, HBA 5, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): Nc1cc2ncnc(NCc3ccccc3Br)c2cn1
InChIKey: YPHZMMAIKSDRPX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation by full length Epidermal growth factor receptor from human A431 carcinoma cells.
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 330.19, ALogP 2.98, HBA 5, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3S[C@H]2c2ccc(OCCN3CCCC3)c(Br)c2)cc1
InChIKey: CXMOUKNCAVXSOQ-FTJBHMTQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human estrogen receptor alpha
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 544.54, ALogP 7.02, HBA 6, HBD 2, PSA 52.93, QED 0.35
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2CCc2cccs2)n1Cc1ccc(C(=O)OC)cc1
InChIKey: VSMGOFRCGPPMFC-XHPQRKPJSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 548.71, ALogP 5.77, HBA 7, HBD 0, PSA 84.74, QED 0.15
Compound (SMILES): COc1cc2c(NCCCCCO)ncnc2c(OC)c1OC
InChIKey: SSDALMNYCZFGTO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against cyclic GMP-phosphodiesterase (PDE V) isolated from porcine aorta.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 321.38, ALogP 2.23, HBA 7, HBD 2, PSA 85.73, QED 0.68
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2cccnn2)CC1
InChIKey: ZURVRTVYZPRVDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity was determined against cloned 5-hydroxytryptamine 4E receptor isoform expressed in C6 glial cells incubated with 0.2 nM [3H]GR-113808
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 391.86, ALogP 1.7, HBA 8, HBD 1, PSA 93.81, QED 0.59
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2cncnc2)CC1
InChIKey: LXEWDHGRBMSERP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity was determined against cloned 5-hydroxytryptamine 4E receptor isoform expressed in C6 glial cells incubated with 0.2 nM [3H]GR-113808
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 391.86, ALogP 1.7, HBA 8, HBD 1, PSA 93.81, QED 0.59
Compound (SMILES): CCCCc1ncc(/C=C2\C(=O)NC(=O)N2CCCC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: XEKDNMWGRDRXRS-KOEQRZSOSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 524.63, ALogP 4.81, HBA 7, HBD 2, PSA 121.69, QED 0.21
Compound (SMILES): CCCCc1ncc(/C=C2\C(=O)NC(=O)N2CCCC)n1Cc1ccc(-c2ccccc2C(=O)OC)cc1
InChIKey: QWDAOLJZTCHRAW-NLRVBDNBSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 514.63, ALogP 5.42, HBA 6, HBD 1, PSA 93.53, QED 0.21
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2cc(Br)cs2)n1Cc1ccc(C(=O)OC)cc1
InChIKey: NBWKIPUSXXLACK-MYYYXRDXSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 613.58, ALogP 6.49, HBA 7, HBD 0, PSA 84.74, QED 0.13
Compound (SMILES): CN(CCc1ccccc1)C(=O)Cc1ccc(OCc2ccccc2)cc1
InChIKey: GDDXKXCKJOLHRY-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Compound tested for binding affinity against Leukotriene B4 receptor using radioligand binding assay from Human PMN cells
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 359.47, ALogP 4.51, HBA 2, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2ccc(Br)s2)n1Cc1ccc(C(=O)OC)cc1
InChIKey: QCNQMWJGIPVCEL-JLPGSUDCSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 613.58, ALogP 6.49, HBA 7, HBD 0, PSA 84.74, QED 0.13
Compound (SMILES): CC1CC(=O)NN=C1c1ccc2[nH]c(-c3ccc(Cl)s3)nc2c1
InChIKey: MVLVRFZXYXFSCK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity of the compoumd to human coagulation factor Xa
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 344.83, ALogP 3.8, HBA 4, HBD 2, PSA 70.14, QED 0.74
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)N(C)C(=O)N2Cc2csc(C)n2)n1Cc1ccc(C(=O)OC)cc1
InChIKey: FCRXELIIJYKGSF-UUYOSTAYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 507.62, ALogP 4.26, HBA 8, HBD 0, PSA 97.63, QED 0.24
Compound (SMILES): NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(OCCCc4ccc(Cl)cc4)cc32)cn1
InChIKey: FAIYGIXXKACNGL-OAQYLSRUSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P00813
Assay: Inhibition of human adenosine deaminase (ADA)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 466.97, ALogP 4.23, HBA 6, HBD 2, PSA 95.3, QED 0.32
Compound (SMILES): CCCCOc1ccc2ccn(CC[C@H](CO)n3cnc(C(N)=O)c3)c2c1
InChIKey: HKEHYJMEICETAY-MRXNPFEDSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P00813
Assay: Inhibition of human adenosine deaminase (ADA)
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 370.45, ALogP 2.74, HBA 6, HBD 2, PSA 95.3, QED 0.54
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(N3CCCNCC3)cc2)cc1
InChIKey: CDOZTSKYNUHWTK-LOSJGSFVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human estrogen receptor alpha
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 434.56, ALogP 4.86, HBA 6, HBD 3, PSA 64.96, QED 0.55
Compound (SMILES): CN(C)[C@@H]1C(=O)C(C(=O)NCN2CCOCC2)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSC4CCCC4)C3[C@H](O)C12
InChIKey: PRNVBFLAWFGYMZ-VIGVJPASSA-N
Target: Multidrug transporter MdfA (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEY8
Assay: Inhibition of [3H]tetracycline uptake into everted membrane vesicles, prepared from tetracycline resistant Escherichia coli D1-209
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 643.76, ALogP 1.07, HBA 12, HBD 6, PSA 180.1, QED 0.23
Compound (SMILES): CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSCCCCl)C3[C@H](O)C12
InChIKey: IUJWLJFAPCFVGG-BPCIZGIYSA-N
Target: Multidrug transporter MdfA (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEY8
Assay: Inhibition of [3H]tetracycline uptake into everted membrane vesicles, prepared from tetracycline resistant Escherichia coli D1-209
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 553.03, ALogP 0.84, HBA 10, HBD 6, PSA 181.62, QED 0.16
Compound (SMILES): CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSc4ccccc4)C3[C@H](O)C12
InChIKey: IBCXTZMHDXWPGW-SMHFBFMPSA-N
Target: Multidrug transporter MdfA (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEY8
Assay: Inhibition of [3H]tetracycline uptake into everted membrane vesicles, prepared from tetracycline resistant Escherichia coli D1-209
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 552.61, ALogP 1.27, HBA 10, HBD 6, PSA 181.62, QED 0.23
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2sccc2C)n1Cc1ccc(C(=O)OC)cc1
InChIKey: BMJBAOCXGKCHEL-UQQQWYQISA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 548.71, ALogP 6.04, HBA 7, HBD 0, PSA 84.74, QED 0.16
Compound (SMILES): COc1ccc(C(=O)N[C@H]2C(CO)OC(n3cnc4c(NC5CCCC5)ncnc43)C2O)cc1
InChIKey: QEWGNGQUYQBUKO-RVPDGLALSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor was determined, in the absence of GTP in rat cortical membrane.
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 468.51, ALogP 1.24, HBA 10, HBD 4, PSA 143.65, QED 0.4
Compound (SMILES): Cc1cc(NC(=O)Cc2ccc3[nH]c(-c4ccc(Cl)s4)nc3c2)ccc1-n1ccccc1=O
InChIKey: AVCFRWNDECUPNG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity of the compoumd to human coagulation factor Xa
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 474.97, ALogP 5.59, HBA 5, HBD 2, PSA 79.78, QED 0.35
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2CCc2ccsc2)n1Cc1ccc(C(=O)OC)cc1
InChIKey: HTJGALGADDWWDT-ITYLOYPMSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 548.71, ALogP 5.77, HBA 7, HBD 0, PSA 84.74, QED 0.15
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2c(C)noc2C)n1Cc1ccc(C(=O)OC)cc1
InChIKey: FUXFTCRJYUOUDL-QQXSKIMKSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 547.66, ALogP 5.27, HBA 8, HBD 0, PSA 110.77, QED 0.17
Compound (SMILES): CN(C)CCOc1cn(-c2ccc(F)cc2)c2cc(Cl)ccc12
InChIKey: ILXSTDBFYIRKOB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity to serotonin 5-hydroxytryptamine 2A receptors using a radioligand [3H]ketanserin binding assay in rat cortical membranes
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 332.81, ALogP 4.36, HBA 3, HBD 0, PSA 17.4, QED 0.69
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2csc(N)n2)n1Cc1ccc(C(=O)OC)cc1
InChIKey: PFROVIOWLWMKBF-UCQKPKSFSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 550.69, ALogP 4.7, HBA 9, HBD 1, PSA 123.65, QED 0.2
Compound (SMILES): Oc1cccc([C@H]2Sc3cc(O)ccc3S[C@H]2c2ccc(OCCN3CCCCC3)cc2)c1
InChIKey: BBLGBSSQOMHADP-RRPNLBNLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human estrogen receptor alpha
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 479.67, ALogP 6.64, HBA 6, HBD 2, PSA 52.93, QED 0.41
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2ccc3ccccc3c2)n1Cc1ccc(C(=O)OC)cc1
InChIKey: WVOPASLTPNSNDT-YQYKVWLJSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 578.71, ALogP 6.82, HBA 6, HBD 0, PSA 84.74, QED 0.1
Compound (SMILES): O=C(Cc1ccccc1)N[C@H]1C(CO)OC(n2cnc3c(NC4CCCC4)ncnc32)C1O
InChIKey: USKJPBZZRGELLH-PQHQFYCKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor was determined, in the absence of GTP in rat cortical membrane.
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 452.52, ALogP 1.16, HBA 9, HBD 4, PSA 134.42, QED 0.42