lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(N)Cc1c[nH]c2ccccc12
InChIKey: QSQQQURBVYWZKJ-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha2/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Displacement of [3H]Epibatidine from human recombinant alpha2beta2 nACh receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 174.25, ALogP 2.06, HBA 1, HBD 2, PSA 41.81, QED 0.72
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2C[C@H](N3CCCCCC3)c3ccccc3N(C)C2=O)c1
InChIKey: VOTOZHKAYLGZKY-GGAORHGYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibitory activity against Cholecystokinin type A receptor in rat pancreas using [125 I ]- CCK-8 as radioligand.
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 420.56, ALogP 4.47, HBA 3, HBD 2, PSA 64.68, QED 0.77
Compound (SMILES): N#Cc1ccc(/C=C/C(=O)Nc2nc(C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccccc3)C(N)=O)n[nH]2)cc1
InChIKey: YFBAKGZIGSFAHY-QCFXJULJSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Activation of human platelet aggregation (gel-filtered platelets) induced by alpha thrombin
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 738.85, ALogP 1.36, HBA 9, HBD 9, PSA 286.75, QED 0.04
Compound (SMILES): Cc1cc([C@@H]2C(=O)c3ccc(O)cc3O[C@@H]2c2ccc(OCCN3CCCCC3)cc2)cc(C)c1O
InChIKey: GLJYIOVHFSESHE-POURPWNDSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity against human estrogen receptor alpha in competitive binding assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 487.6, ALogP 5.68, HBA 6, HBD 2, PSA 79.23, QED 0.47
Compound (SMILES): C[C@@H]1C(=O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(OCCN2CCCCC2)cc1
InChIKey: FZKDJYFVKDANEB-CMJOXMDJSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity against human estrogen receptor alpha in competitive binding assay
Measurement: IC50 = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 397.47, ALogP 3.92, HBA 6, HBD 2, PSA 79.23, QED 0.8
Compound (SMILES): O=C1c2ccccc2O[C@H](c2ccc(OCCN3CCCCC3)cc2)[C@@H]1c1ccc(O)cc1
InChIKey: DJGVRFOZFQIQPQ-IXCJQBJRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity against human estrogen receptor alpha in competitive binding assay
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 443.54, ALogP 5.36, HBA 5, HBD 1, PSA 59, QED 0.56
Compound (SMILES): CCc1cc(O)cc2c1C(=O)[C@@H](c1ccc(O)cc1)[C@@H](c1ccc(OCCN3CCCCC3)cc1)O2
InChIKey: YGWROZRRAWJTFM-PQHLKRTFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity against human estrogen receptor alpha in competitive binding assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 487.6, ALogP 5.63, HBA 6, HBD 2, PSA 79.23, QED 0.45
Compound (SMILES): C[C@H](NP(=O)([O-])Oc1ccccc1)C(=O)N1CCC[C@H]1C(=O)[O-].[K+].[K+]
InChIKey: GBRSCSNWXJWTSM-HFXMYSAISA-L
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of Angiotensin I converting enzyme from rabbit lungs at pH 7.5
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 342.29, ALogP 1.22, HBA 4, HBD 3, PSA 116.17, QED 0.67
Compound (SMILES): CCOC(=O)Cc1ccc(OCCn2ccnc2)cc1
InChIKey: SMEZDAAYPULZDU-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane A2 synthetase
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 274.32, ALogP 2.07, HBA 5, HBD 0, PSA 53.35, QED 0.73
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2C[C@@H](N3CCCCCC3)c3ccccc3N(C)C2=O)c1
InChIKey: VOTOZHKAYLGZKY-FYYLOGMGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibitory activity against Cholecystokinin type A receptor in rat pancreas using [125 I ]- CCK-8 as radioligand.
Measurement: IC50 = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 420.56, ALogP 4.47, HBA 3, HBD 2, PSA 64.68, QED 0.77
Compound (SMILES): Oc1ccc([C@@H]2Cc3ccc(O)cc3O[C@@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: KBMDZABSIZNFOF-XTEPFMGCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity against human estrogen receptor alpha in competitive binding assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 445.56, ALogP 5.42, HBA 5, HBD 2, PSA 62.16, QED 0.53
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cccnc1N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KDCHTINFDXNROA-HJOGWXRNSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Activation of human platelet aggregation (gel-filtered platelets) induced by alpha thrombin
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 593.73, ALogP 0.69, HBA 7, HBD 8, PSA 231.2, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)C1C=CC=NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UATHQCQVJFAHDZ-NSBVFQKPSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to thrombin receptor (PAR-1) on membranes from CHRF cells
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 594.72, ALogP 0.19, HBA 6, HBD 7, PSA 221.72, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1csnn1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HJLVSXVVPFMPIS-ACRUOGEOSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Activation of human platelet aggregation (gel-filtered platelets) induced by alpha thrombin
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 585.74, ALogP 0.57, HBA 8, HBD 7, PSA 218.07, QED 0.09
Compound (SMILES): Oc1ccc([C@H]2[C@@H](c3ccc(OCCN4CCCCC4)cc3)Oc3cc(O)ccc3[C@@H]2O)cc1
InChIKey: FKPQJDFSZNBBPP-OZNIXHKMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity against human estrogen receptor alpha in competitive binding assay
Measurement: IC50 = 929 nM (pChEMBL 6.03000020980835)
Descriptors: MW 461.56, ALogP 4.91, HBA 6, HBD 3, PSA 82.39, QED 0.48
Compound (SMILES): Cc1cc(O)cc2cc(-c3ccc(OCCN4CCCCC4)cc3)c3cc(C(=O)C(C)C)ccc3c12
InChIKey: NMCYTKMBDGTVBT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro displacement of 0.5 nM [3H]17-beta-estradiol from human Estrogen receptor alpha
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 481.64, ALogP 7.38, HBA 4, HBD 1, PSA 49.77, QED 0.22
Compound (SMILES): COc1cc([C@@H]2C(=O)c3ccc(O)cc3O[C@@H]2c2ccc(OCCN3CCCCC3)cc2)ccc1O
InChIKey: HOVJTHCFFRUYFF-XRKRLSELSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity against human estrogen receptor alpha in competitive binding assay
Measurement: IC50 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 489.57, ALogP 5.07, HBA 7, HBD 2, PSA 88.46, QED 0.48
Compound (SMILES): CN(C)CCCN(C)c1ccc(-c2cc3ncccc3c(NCCCN)n2)cc1
InChIKey: YLDCNBFTGOAQTP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against spleen tyrosine kinase (SYK)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 392.55, ALogP 3.45, HBA 6, HBD 2, PSA 70.31, QED 0.52
Compound (SMILES): CN(C)CCN(C)c1ccc(-c2cc3ncccc3c(NCCCN)n2)cc1
InChIKey: DNGKMUXMYOLWEI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against spleen tyrosine kinase (SYK)
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 378.52, ALogP 3.06, HBA 6, HBD 2, PSA 70.31, QED 0.56
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1n[nH]c(NC(=O)/C=C/c2ccccc2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YAUKIYSZEKDQNW-URFKUNIZSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Activation of human platelet aggregation (gel-filtered platelets) induced by alpha thrombin
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 713.84, ALogP 1.49, HBA 8, HBD 9, PSA 262.96, QED 0.04
Compound (SMILES): CSCCC(NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)O
InChIKey: DDPDHXPQYIIAQV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [3H]N-Me-N-Leu-CCK-8 to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: IC50 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 572.55, ALogP 4.38, HBA 5, HBD 3, PSA 115.81, QED 0.36
Compound (SMILES): Cc1sc(C)c2c1CCC=C2c1c[nH]cn1
InChIKey: RLKWQKZPCMICPS-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22909
Assay: in vitro alpha-2A adrenergic receptor binding assay from rats, using RX 821002 as the displaceable ligand
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 230.34, ALogP 3.47, HBA 2, HBD 1, PSA 28.68, QED 0.8
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccncc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JRXYVSJZJRYFQB-SDHOMARFSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to thrombin receptor (PAR-1) on membranes from CHRF cells
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 578.72, ALogP 1.11, HBA 6, HBD 7, PSA 205.18, QED 0.09
Compound (SMILES): CC(=O)c1ccc2c(c1)c(-c1ccc(OCCN3CCCCC3)cc1)cc1cc(O)cc(C)c12
InChIKey: LYTYCEUQORRRRH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro displacement of 0.5 nM [3H]17-beta-estradiol from human Estrogen receptor alpha
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 453.58, ALogP 6.74, HBA 4, HBD 1, PSA 49.77, QED 0.26
Compound (SMILES): CCCCCc1cc(O)cc2c1C(=O)[C@@H](c1ccc(O)cc1)[C@@H](c1ccc(OCCN3CCCCC3)cc1)O2
InChIKey: NNKPTRBXTNSWCK-ZQWAWDFXSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity against human estrogen receptor alpha in competitive binding assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 529.68, ALogP 6.8, HBA 6, HBD 2, PSA 79.23, QED 0.28
Compound (SMILES): CC(C)=C(C)c1ccc2c(c1)c(-c1ccc(OCCN3CCCCC3)cc1)cc1cc(O)cc(C)c12
InChIKey: NEOSJNQOWQEQPD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro displacement of 0.5 nM [3H]17-beta-estradiol from human Estrogen receptor alpha
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 479.66, ALogP 8.35, HBA 3, HBD 1, PSA 32.7, QED 0.28
Compound (SMILES): NCCCNc1nc(-c2ccccc2Br)cc2ncccc12
InChIKey: OHSAWSYVVYVMER-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against spleen tyrosine kinase (SYK)
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.26, ALogP 3.82, HBA 4, HBD 2, PSA 63.83, QED 0.68
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)NCCCC(=O)NCCSCc3csc(N=C(N)N)n3)C2=O)c1
InChIKey: UEJRCQPXIWAFRB-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against gastrin receptor
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 740.92, ALogP 3.63, HBA 9, HBD 6, PSA 209.29, QED 0.06
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)NCCC(=O)NCCSCc3csc(N=C(N)N)n3)C2=O)c1
InChIKey: RLQPQVFXNUEGBZ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against gastrin receptor
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 726.89, ALogP 3.24, HBA 9, HBD 6, PSA 209.29, QED 0.06
Compound (SMILES): CNC(=O)c1ccc(OCCn2ccnc2)cc1
InChIKey: WGGQBMMRSYCRTL-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane A2 synthetase
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 245.28, ALogP 1.32, HBA 4, HBD 1, PSA 56.15, QED 0.86
Compound (SMILES): O=C(O)COc1ccc(OCCn2ccnc2)cc1
InChIKey: WKAWUUBZUIPPOL-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane A2 synthetase
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 262.26, ALogP 1.43, HBA 5, HBD 1, PSA 73.58, QED 0.82
Compound (SMILES): O=C(O)Cc1ccc(OCCn2ccnc2)cc1
InChIKey: DKTVQHLIWKIMRQ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane A2 synthetase
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 246.27, ALogP 1.59, HBA 4, HBD 1, PSA 64.35, QED 0.84
Compound (SMILES): Cc1ccc(CN2C(=O)C(C(C#N)C(=O)O)c3ccccc32)cc1
InChIKey: CBKGKRSEMOYUPU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: In vitro inhibitory activity against aldose reductase (ALR2) from rat lens extraction.
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 320.35, ALogP 2.85, HBA 3, HBD 1, PSA 81.4, QED 0.94
Compound (SMILES): COc1cc(O)ccc1[C@@H]1C(=O)c2ccc(O)cc2O[C@@H]1c1ccc(OCCN2CCCCC2)cc1
InChIKey: XZTISDVIUMWTRB-XRKRLSELSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity against human estrogen receptor alpha in competitive binding assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 489.57, ALogP 5.07, HBA 7, HBD 2, PSA 88.46, QED 0.48
Compound (SMILES): O=C1c2c(Cl)cc(O)cc2O[C@H](c2ccc(OCCN3CCCCC3)cc2)[C@@H]1c1ccc(O)cc1
InChIKey: BUPQBCXHDXWGHQ-LEAFIULHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity against human estrogen receptor alpha in competitive binding assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 493.99, ALogP 5.72, HBA 6, HBD 2, PSA 79.23, QED 0.46
Compound (SMILES): CCCOc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1
InChIKey: JHMVJYQSCZTZFN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 275.36, ALogP 1.66, HBA 6, HBD 2, PSA 89.23, QED 0.87
Compound (SMILES): O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1[C@@H]1CCN(CCc2ncc[nH]2)C1
InChIKey: YTJGKYQHLWOFEC-XGBAOLAVSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 (PDE5) obtained from human corpus cavernosum tissue
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 538.61, ALogP 2.62, HBA 6, HBD 2, PSA 106.79, QED 0.4
Compound (SMILES): Cn1ccnc1CCN1CC[C@@H](N2CC(=O)N3[C@H](c4ccc5c(c4)OCO5)c4[nH]c5ccccc5c4C[C@@H]3C2=O)C1
InChIKey: YZGQJZATJHVGNR-YMLOERMTSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 (PDE5) obtained from human corpus cavernosum tissue
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 552.64, ALogP 2.63, HBA 7, HBD 1, PSA 95.93, QED 0.41
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N1C[C@H](Oc2ccc(Cl)cc2Cl)C[C@@H]1C(=O)O
InChIKey: SIHQTWQYBHVGEP-VGIXQKKKSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Capacity to inhibit [3H]-p CCK 8 binding to membrane preparations of CHO cells transfected with the rat CCK-B receptor
Measurement: Ki = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 654.59, ALogP 6.46, HBA 5, HBD 3, PSA 120.96, QED 0.26
Compound (SMILES): O=C1c2c(F)cc(O)cc2O[C@H](c2ccc(OCCN3CCCCC3)cc2)[C@@H]1c1ccc(O)cc1
InChIKey: ILJFDCKGHVGZCB-LEAFIULHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity against human estrogen receptor alpha in competitive binding assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 477.53, ALogP 5.2, HBA 6, HBD 2, PSA 79.23, QED 0.51
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(N)cc1
InChIKey: CGEKZTOBRNCTIQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 232.29, ALogP 0.45, HBA 6, HBD 3, PSA 106.02, QED 0.61
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(C#C[Si](C)(C)C)cc1
InChIKey: QEIJBQSANGISJI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 313.48
Compound (SMILES): C#Cc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1
InChIKey: PPEHVXAWWXYNIX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 241.3, ALogP 0.85, HBA 5, HBD 2, PSA 80, QED 0.72
Compound (SMILES): CCN(CC)c1ccc(-c2cc3ncccc3c(NCCCN)n2)cc1
InChIKey: KKLWCWBLIPONGL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against spleen tyrosine kinase (SYK)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 349.48, ALogP 3.9, HBA 5, HBD 2, PSA 67.07, QED 0.6
Compound (SMILES): Nc1c2c(nc3ccccc13)N(Cc1ccccc1)CC2
InChIKey: ZCZQCKJQIGWLFR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE pre-incubated for 5 mins before butyrylthiocholineiodide substrate addition by Ellman's method
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 275.36, ALogP 3.38, HBA 3, HBD 1, PSA 42.15, QED 0.78
Compound (SMILES): Cc1ccc(-c2ccc(-c3cc4ncccc4c(NCCCN)n3)cc2)cc1
InChIKey: OAVRODHKGRKOPG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against spleen tyrosine kinase (SYK)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 368.48, ALogP 5.03, HBA 4, HBD 2, PSA 63.83, QED 0.47
Compound (SMILES): CNCCCNc1nc(-c2ccc(N(C)C)cc2)cc2ncccc12
InChIKey: RSDAFWNUCMGWLJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against spleen tyrosine kinase (SYK)
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 335.46, ALogP 3.38, HBA 5, HBD 2, PSA 53.08, QED 0.65
Compound (SMILES): NCCCNc1nc(-c2ccccc2)cc2ncccc12
InChIKey: RXBLOPKSKORQAR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 278.36, ALogP 3.06, HBA 4, HBD 2, PSA 63.83, QED 0.7
Compound (SMILES): COc1cc(C)c(CC(C)N)cc1OC
InChIKey: YHJWDCSNMYYZAW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Affinity against 5-hydroxytryptamine 2B receptor in the isolated rat stomach fundus
Measurement: Kd = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 209.29, ALogP 1.9, HBA 3, HBD 1, PSA 44.48, QED 0.82
Compound (SMILES): COc1cc(OC)c(CC(C)N)cc1Br
InChIKey: YFSLPSITQIUFQK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against monoamine oxidase A in rat brain mitochondrial suspension
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 274.16, ALogP 2.36, HBA 3, HBD 1, PSA 44.48, QED 0.92
Compound (SMILES): O=C(CC(NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)O)NCc1ccccc1
InChIKey: DLCQCOZVOQPQIW-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [3H]N-Me-N-Leu-CCK-8 to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 645.58, ALogP 4.33, HBA 5, HBD 4, PSA 144.91, QED 0.27
Compound (SMILES): CCCCCCCCCc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1
InChIKey: ZUVIHSFXFDCJKH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 343.52, ALogP 4.17, HBA 5, HBD 2, PSA 80, QED 0.66
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1n[nH]c(N)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GHFQOKIBYCHIHD-UFYCRDLUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Activation of human platelet aggregation (gel-filtered platelets) induced by alpha thrombin
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 583.7, ALogP -0.58, HBA 8, HBD 9, PSA 259.88, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1n[nH]c(N)n1)C(=O)N[C@@H](CCc1ccccc1)C(N)=O
InChIKey: IJOHXWFQXNULRI-ACRUOGEOSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to thrombin receptor (PAR-1) on membranes from CHRF cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 597.73, ALogP -0.19, HBA 8, HBD 9, PSA 259.88, QED 0.07
Compound (SMILES): O=C(O)c1ccc(OCCCn2ccnc2)cc1
InChIKey: YXCWWPDCHRNOQR-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane A2 synthetase
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 246.27, ALogP 2.05, HBA 4, HBD 1, PSA 64.35, QED 0.79
Compound (SMILES): O=C(O)c1cccc(OCCn2ccnc2)c1
InChIKey: UZLKYLAOAZKJTN-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane A2 synthetase
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 232.24, ALogP 1.66, HBA 4, HBD 1, PSA 64.35, QED 0.85
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(C#N)cc1
InChIKey: PFKPHQZLTPKOTF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 242.29, ALogP 0.74, HBA 6, HBD 2, PSA 103.79, QED 0.76
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(COc2cccc(NC(=N)S)c2)c1
InChIKey: SJLUGNSWLCFURF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 397.51, ALogP 2.73, HBA 7, HBD 5, PSA 125.11, QED 0.3
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(CCOC(=O)NCCCC(=O)NCCCOc3cccc(CN4CCCCC4)c3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: UZFBINGRHVFVJI-WBCKFURZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against gastrin receptor.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 787.96, ALogP 6.27, HBA 8, HBD 4, PSA 153.7, QED 0.09
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(COC(=O)NCCC(=O)NCCCOc3cccc(CN4CCCCC4)c3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: GBTCDSUSVMDXPF-FAIXQHPJSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against gastrin receptor.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 759.91, ALogP 5.84, HBA 8, HBD 4, PSA 153.7, QED 0.11
Compound (SMILES): O=C(OCCCc1ccc(Cl)cc1)C1CCCCN1S(=O)(=O)Cc1ccccc1
InChIKey: AZDRINAYWJYLCW-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 435.97, ALogP 4.2, HBA 4, HBD 0, PSA 63.68, QED 0.46
Compound (SMILES): CCCCCCCCCCCCCCCCCCOCC(CC[S+](C)[O-])NC(C)=O
InChIKey: YUYRNVUOLQZFTQ-UHFFFAOYSA-N
Target: Putative inactive group IIC secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5R387
Assay: Inhibition of human Secretory phospholipase A 2 acyl hydrolysis using a membrane assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 445.75, ALogP 6.54, HBA 3, HBD 1, PSA 61.39, QED 0.14
Compound (SMILES): O=C1C2CCCCN2C(=O)N1CN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: ZSXABQYFCRYXPU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-HT 1A receptor in rat cerebral cortex membranes using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 386.45, ALogP 1.35, HBA 6, HBD 0, PSA 65.56, QED 0.73
Compound (SMILES): O=C1C2CCCCN2C(=O)N1CN1CCN(c2cccc3c2COC=CO3)CC1
InChIKey: UHTOBPSQCRRVDR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor in rat cerebral cortex membranes
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 398.46, ALogP 1.96, HBA 6, HBD 0, PSA 65.56, QED 0.73
Compound (SMILES): O=C1C2CCCN2C(=O)N1CN1CCN(c2cccc3[nH]cnc23)CC1
InChIKey: GAFNFBFHNBQOPR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-HT 1A receptor in rat cerebral cortex membranes using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 354.41, ALogP 1.07, HBA 5, HBD 1, PSA 75.78, QED 0.83
Compound (SMILES): OCC1(CO)COC(c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)OC1
InChIKey: CBFZMHXLUHQTJV-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase 1 from rat liver.
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 366.42, ALogP 2.76, HBA 5, HBD 3, PSA 87.6, QED 0.65
Compound (SMILES): CC(C)(C)c1cccc(OCc2cccc(N3C(N)=NC(N)=NC3(C)C)c2)c1
InChIKey: IHLMFJNDHCQZGA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 379.51, ALogP 3.75, HBA 6, HBD 2, PSA 89.23, QED 0.85
Compound (SMILES): COc1cc(CCCOC(=O)C2CCCCN2S(=O)(=O)c2ccccc2)cc(OC)c1
InChIKey: LXJWRDCPNBWJHG-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 447.55, ALogP 3.42, HBA 6, HBD 0, PSA 82.14, QED 0.43
Compound (SMILES): O=C1C2CCCCN2C(=O)N1CN1CCN(c2cccc3ccccc23)CC1
InChIKey: ZQFGUYSBGPXRKA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-HT 1A receptor in rat cerebral cortex membranes using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 378.48, ALogP 2.74, HBA 4, HBD 0, PSA 47.1, QED 0.77
Compound (SMILES): c1ccc(-c2nc(-c3ccco3)[nH]c2-c2ccccc2)cc1
InChIKey: MJPCBPHRCHYZRH-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase 1 from rat liver.
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 286.33, ALogP 5, HBA 2, HBD 1, PSA 41.82, QED 0.58
Compound (SMILES): CC1C2Cc3ccc(O)cc3C1(C)CC(C#N)N2C
InChIKey: DDJOYOMHKDFQJK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Mu opioid receptor agonist activity as inhibition of electrically stimulated mysenteric plexus in guinea pig ileum
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 256.35, ALogP 2.44, HBA 3, HBD 1, PSA 47.26, QED 0.78
Compound (SMILES): CC1C2(C)CCN(C)C1(C(N)=O)Cc1ccc(O)cc12
InChIKey: RKEAFTOSUVAQES-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Mu opioid receptor agonist activity as inhibition of electrically stimulated mysenteric plexus in guinea pig ileum
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 274.36, ALogP 1.4, HBA 3, HBD 2, PSA 66.56, QED 0.81
Compound (SMILES): O=C(OCCCc1ccc(F)cc1)C1CCCCN1S(=O)(=O)Cc1ccccc1
InChIKey: GNJCIHMCJPMIBF-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 419.52, ALogP 3.69, HBA 4, HBD 0, PSA 63.68, QED 0.48
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1n[nH]c(N)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: AEIMKEWKIBUXFX-UFYCRDLUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Activation of human platelet aggregation (gel-filtered platelets) induced by alpha thrombin
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 577.65, ALogP -1.31, HBA 8, HBD 9, PSA 259.88, QED 0.06
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1n[nH]c(N)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GOAXXCKYRYEYTR-ACRUOGEOSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Activation of human platelet aggregation (gel-filtered platelets) induced by alpha thrombin
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 555.68, ALogP 0.28, HBA 8, HBD 7, PSA 224, QED 0.15
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1n[nH]c(N)n1)C(=O)N[C@H](C(N)=O)c1ccccc1
InChIKey: BINWWXFRVLPIPV-FHWLQOOXSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Activation of human platelet aggregation (gel-filtered platelets) induced by alpha thrombin
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 569.67, ALogP -0.45, HBA 8, HBD 9, PSA 259.88, QED 0.08
Compound (SMILES): Cc1cc(C)n(CCCCCC2(C)COC(c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)OC2)n1
InChIKey: BOQCJNRJHSITES-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibitory concentration was evaluated as concentration required to inhibit 50% of the activity of human Acyl coenzyme A:cholesterol acyltransferase 1
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 484.64, ALogP 6.87, HBA 5, HBD 1, PSA 64.96, QED 0.26
Compound (SMILES): c1ccc(-c2nc(C3OCCO3)[nH]c2-c2ccccc2)cc1
InChIKey: LQICXRNBJXHQRX-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase 1 from rat liver.
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 292.34, ALogP 3.79, HBA 3, HBD 1, PSA 47.14, QED 0.8
Compound (SMILES): CC1C2Cc3ccc(O)cc3C1(C)CC(C(N)=O)N2C
InChIKey: MCAPGXLLTIUQQF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Mu opioid receptor agonist activity as inhibition of electrically stimulated mysenteric plexus in guinea pig ileum
Measurement: IC50 = 6090 nM (pChEMBL 5.210000038146973)
Descriptors: MW 274.36, ALogP 1.4, HBA 3, HBD 2, PSA 66.56, QED 0.81
Compound (SMILES): O=C(O)C(Cc1ccccc1)c1c[nH]cn1
InChIKey: SDEFAJDBJOMGJE-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibitory constant of carboxypeptidase A (CPA) in absence of Zinc ion.
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 216.24, ALogP 1.82, HBA 2, HBD 2, PSA 65.98, QED 0.82
Compound (SMILES): O=C(OCCCc1ccc(Br)cc1)C1CCCCN1S(=O)(=O)c1ccccc1
InChIKey: AHCURCFXSKPFMM-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 466.4, ALogP 4.17, HBA 4, HBD 0, PSA 63.68, QED 0.45
Compound (SMILES): O=C1C2CCCN2C(=O)N1CN1CCN(c2cccc3ccccc23)CC1
InChIKey: HNGJSVQCJBLLAQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-HT 1A receptor in rat cerebral cortex membranes using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 364.45, ALogP 2.35, HBA 4, HBD 0, PSA 47.1, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2C(=O)OCCCc2ccc(Cl)cc2)cc1
InChIKey: UXTAFOLXBYSACK-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 435.97, ALogP 4.37, HBA 4, HBD 0, PSA 63.68, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2C(=O)OCCCc2ccc(F)cc2)cc1
InChIKey: DSLWSJZWVSGFQM-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 419.52, ALogP 3.85, HBA 4, HBD 0, PSA 63.68, QED 0.51
Compound (SMILES): CCCCCN1CC[C@@H](N2CC(=O)N3[C@H](c4ccc5c(c4)OCO5)c4[nH]c5ccccc5c4C[C@@H]3C2=O)C1
InChIKey: RLDVCAAMMASIOK-ZMKXSNQSSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 (PDE5) obtained from human corpus cavernosum tissue
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 514.63, ALogP 3.85, HBA 5, HBD 1, PSA 78.11, QED 0.51
Compound (SMILES): O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1C1CN(Cc2ccccc2)C1
InChIKey: MULHHQYCMOKVQR-FYBSXPHGSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 (PDE5) obtained from human corpus cavernosum tissue
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 520.59, ALogP 3.47, HBA 5, HBD 1, PSA 78.11, QED 0.45
Compound (SMILES): c1ccc(-c2nc(C3OCCCO3)[nH]c2-c2ccccc2)cc1
InChIKey: CNXLFTVZFHHHPX-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase 1 from rat liver.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 306.36, ALogP 4.18, HBA 3, HBD 1, PSA 47.14, QED 0.79
Compound (SMILES): CCCc1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)no1
InChIKey: ITXAAADARXPCRG-DEOSSOPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity as increasedn cAMP production in Chinese hamster ovary (CHO)cells expressing human beta-3 adrenergic receptor
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 507.62, ALogP 3.75, HBA 8, HBD 3, PSA 130.24, QED 0.25
Compound (SMILES): CC1(CCCCN2CCN(c3ncccn3)CC2)COC(c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)OC1
InChIKey: NIMMGASBUOUVQE-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibitory concentration was evaluated as concentration required to inhibit 50% of the Acyl coenzyme A:cholesterol acyltransferase 1 activity obtained from human THP-1 macrophage enzyme.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 538.7, ALogP 5.58, HBA 7, HBD 1, PSA 79.4, QED 0.28
Compound (SMILES): CC1(CCCCN2CCN(c3ccccn3)CC2)COC(c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)OC1
InChIKey: URDZNYFRYFASQH-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibitory concentration was evaluated as concentration required to inhibit 50% of the Acyl coenzyme A:cholesterol acyltransferase 1 activity obtained from human THP-1 macrophage enzyme.
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 537.71, ALogP 6.18, HBA 6, HBD 1, PSA 66.51, QED 0.26
Compound (SMILES): Cc1cc(C)n(CCCCC[S+]([O-])c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)n1
InChIKey: POQMHHDKXWTFHB-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibitory concentration was evaluated as concentration required to inhibit 50% activity of the rabbit liver Acyl coenzyme A:cholesterol acyltransferase 1
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 432.59, ALogP 5.54, HBA 4, HBD 1, PSA 69.56, QED 0.28
Compound (SMILES): CCCCCCCCCCCCCCCCCCOCC(CCC(O)CO)NC(C)=O
InChIKey: MTJKAJJLZDTBPO-UHFFFAOYSA-N
Target: Putative inactive group IIC secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5R387
Assay: Inhibition of human Secretory phospholipase A 2 acyl hydrolysis using a membrane assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 443.71, ALogP 5.9, HBA 4, HBD 3, PSA 78.79, QED 0.16
Compound (SMILES): O=C(OCCCc1ccc(Cl)cc1)C1CCCCN1S(=O)(=O)c1ccccc1
InChIKey: APUHVUOFPOQKOO-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 421.95, ALogP 4.06, HBA 4, HBD 0, PSA 63.68, QED 0.5
Compound (SMILES): CCCCCCCCCCCCCCCCCCOCC(CCCC)NC(C)=O
InChIKey: HROLTLKCWHGGBX-UHFFFAOYSA-N
Target: Putative inactive group IIC secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5R387
Assay: Inhibition of human Secretory phospholipase A 2 acyl hydrolysis using a membrane assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 411.72, ALogP 7.96, HBA 2, HBD 1, PSA 38.33, QED 0.17
Compound (SMILES): O=C(OCCc1ccccc1)[C@@H]1CCCN1C(=O)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: RJGQQGVNTBBTEK-IHMFKRJZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 396.53, ALogP 3.92, HBA 3, HBD 1, PSA 58.64, QED 0.77
Compound (SMILES): COc1ccc(CCCOC(=O)C2CCCCN2C(=O)NC23CC4CC(CC(C4)C2)C3)c(OC)c1
InChIKey: BGGHCNADTLCLJS-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 484.64, ALogP 4.71, HBA 5, HBD 1, PSA 77.1, QED 0.43
Compound (SMILES): CCCN1CC[C@@H](N2CC(=O)N3[C@H](c4ccc5c(c4)OCO5)c4[nH]c5ccccc5c4C[C@@H]3C2=O)C1
InChIKey: FVZZFNXNJNDJBK-YXLNAYJUSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 (PDE5) obtained from human corpus cavernosum tissue
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 486.57, ALogP 3.07, HBA 5, HBD 1, PSA 78.11, QED 0.61
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: FJPCONHYUPALMZ-SDHOMARFSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Activation of human platelet aggregation (gel-filtered platelets) induced by alpha thrombin
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 578.72, ALogP 1.11, HBA 6, HBD 7, PSA 205.18, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccoc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MUWYOHZADJONTI-HJOGWXRNSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to thrombin receptor (PAR-1) on membranes from CHRF cells
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 567.69, ALogP 1.31, HBA 6, HBD 7, PSA 205.43, QED 0.1
Compound (SMILES): COc1ccc(CCCOC(=O)[C@@H]2CCCN2/C(S)=N/C2CCCCC2)cc1OC
InChIKey: YNAGYQFLPNLPRC-IBGZPJMESA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 434.6, ALogP 4.26, HBA 5, HBD 1, PSA 60.36, QED 0.22
Compound (SMILES): CC(C)NC(=O)OCc1c(COC(=O)NC(C)C)c(-c2ccc(Cl)c(Cl)c2)n2c1CCC2
InChIKey: CCBHSPUYWZHDFX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory concentration against cytochrome P450 2D6
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 482.41, ALogP 5.68, HBA 5, HBD 2, PSA 81.59, QED 0.53
Compound (SMILES): C=CCCC(COCCCCCCCCCCCCCCCCCC)NC(C)=O
InChIKey: PMYNSBPXTCEFES-UHFFFAOYSA-N
Target: Putative inactive group IIC secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5R387
Assay: Inhibition of human Secretory phospholipase A 2 acyl hydrolysis using a membrane assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 409.7, ALogP 7.74, HBA 2, HBD 1, PSA 38.33, QED 0.14
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1nccnc1N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LNKQRTURXKUMIW-FKBYEOEOSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Activation of human platelet aggregation (gel-filtered platelets) induced by alpha thrombin
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 594.72, ALogP 0.09, HBA 8, HBD 8, PSA 244.09, QED 0.08
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(OCc2ccc(CO)cc2)cc1
InChIKey: SPRCIPOXEUANFW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 353.43, ALogP 1.94, HBA 7, HBD 3, PSA 109.46, QED 0.76
Compound (SMILES): CCCCCOc1cccc(N2C(N)=NC(N)=NC2(C)C)c1
InChIKey: ZSQMPSUHOVJXEZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 303.41, ALogP 2.44, HBA 6, HBD 2, PSA 89.23, QED 0.79
Compound (SMILES): O=C(O)C(CCc1c[nH]cn1)Cc1ccccc1
InChIKey: SPBDRBFASAHQLJ-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibitory constant of carboxypeptidase A (CPA) in absence of Zinc ion.
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 244.29, ALogP 2.29, HBA 2, HBD 2, PSA 65.98, QED 0.82
Compound (SMILES): CC1(CCCCn2ncc3ccccc32)COC(c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)OC1
InChIKey: HZEGFDPXZGXAJK-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibitory concentration was evaluated as concentration required to inhibit 50% of the Acyl coenzyme A:cholesterol acyltransferase 1 activity obtained from human THP-1 macrophage enzyme.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 492.62, ALogP 7.02, HBA 5, HBD 1, PSA 64.96, QED 0.24
Compound (SMILES): N#CC(C(=O)O)C1C(=O)Nc2ccccc21
InChIKey: DQGDHSNPSSYJGU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: In vitro inhibitory activity against aldose reductase (ALR2) from rat lens extraction.
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 216.2, ALogP 0.95, HBA 3, HBD 2, PSA 90.19, QED 0.77
Compound (SMILES): N#CC(C(=O)O)C1C(=O)Nc2ccc(F)cc21
InChIKey: OBJNJNCPBZUIBA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: In vitro inhibitory activity against aldose reductase (ALR2) from rat lens extraction.
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 234.19, ALogP 1.09, HBA 3, HBD 2, PSA 90.19, QED 0.8
Compound (SMILES): COc1ccc(CCCOC(=O)C2CCCCN2C(=O)NC23CC4CC(CC(C4)C2)C3)cc1OC
InChIKey: GHSGLKFPNQOGGB-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 484.64, ALogP 4.71, HBA 5, HBD 1, PSA 77.1, QED 0.43
Compound (SMILES): COc1ccc(N2CCN(CCCCC3(C)COC(c4nc(-c5ccccc5)c(-c5ccccc5)[nH]4)OC3)CC2)cc1
InChIKey: DAPFVKWCKDXQQL-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibitory concentration was evaluated as concentration required to inhibit 50% of the Acyl coenzyme A:cholesterol acyltransferase 1 activity obtained from human THP-1 macrophage enzyme.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 566.75, ALogP 6.8, HBA 6, HBD 1, PSA 62.85, QED 0.21
Compound (SMILES): O=C(OCc1ccccc1)[C@@H]1CCCN1C(=O)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: MXNQDLGJCICNLU-SDIBUPNGSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 382.5, ALogP 3.87, HBA 3, HBD 1, PSA 58.64, QED 0.8
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1n[nH]c(N)n1)C(=O)N[C@@H](Cc1c[nH]cn1)C(N)=O
InChIKey: AJPUJSNLKAYBTL-ULQDDVLXSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to thrombin receptor (PAR-1) on membranes from CHRF cells
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 573.66, ALogP -1.86, HBA 9, HBD 10, PSA 288.56, QED 0.06
Compound (SMILES): CC1C2Cc3ccc(O)cc3C1(C)CCN2CC1CC1
InChIKey: YQYVFVRQLZMJKJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 271.4, ALogP 3.33, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): c1ccc(-c2nc(C3OCCCCO3)[nH]c2-c2ccccc2)cc1
InChIKey: UCZZPKDTPHMOKS-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase 1 from rat liver.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 320.39, ALogP 4.57, HBA 3, HBD 1, PSA 47.14, QED 0.77
Compound (SMILES): c1ccc(OCCn2ccnc2)cc1
InChIKey: INUSBZKZIYQSRM-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane A2 synthetase
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 188.23, ALogP 1.96, HBA 3, HBD 0, PSA 27.05, QED 0.73