lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1cc(C(C)C)c(O)c(C(C)C)c1
InChIKey: PHSJJLICQTWSOW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11134.5 nM (pChEMBL 4.949999809265137)
Descriptors: MW 235.33, ALogP 3.6, HBA 2, HBD 2, PSA 49.33, QED 0.79
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)N1CCC(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCN)C1=O)C(N)=O
InChIKey: WJFJFADCVKZJIW-NVLPFLBZSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Agonist activity at tachykinin receptor 2 in the rat colon muscularis mucosae
Measurement: EC50 = 59.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 723.94, ALogP 1.04, HBA 8, HBD 6, PSA 205.82, QED 0.11
Compound (SMILES): CS/C(=N/O)NCCC[C@H](N)C(=O)O
InChIKey: SXKBLSLCMSGNBC-YFKPBYRVSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory concentration against mammalian endothelial nitric oxide synthase (eNOS)
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 221.28, ALogP -0.12, HBA 5, HBD 4, PSA 107.94, QED 0.17
Compound (SMILES): COc1ccc(CCCC(=O)N(O)CCc2ccccc2)cc1
InChIKey: KQWFHBABTNKSHN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of polymorphonuclear leukocyte derived human 5-lipoxygenase
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 313.4, ALogP 3.48, HBA 3, HBD 1, PSA 49.77, QED 0.6
Compound (SMILES): CCCS(=O)(=O)c1cc(C2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OCCS(=O)(=O)c1ccccc1
InChIKey: BXWTUZMSCVMABI-SKCDSABHSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Compound was evaluated for inhibitory activity of binding of [3H]-C18 PAF to human platelet membrane Platelet activating factor receptor
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 634.77, ALogP 5.35, HBA 10, HBD 0, PSA 123.66, QED 0.23
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(F)c(F)cc2-c2ccc3c(c2)OCO3)cc1
InChIKey: GARKKXFHXDZJSG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 1.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.39, ALogP 4.43, HBA 4, HBD 0, PSA 52.6, QED 0.67
Compound (SMILES): COc1ccc2c(c(CCNC(C)=O)c(I)n2C)c1[N+](=O)[O-]
InChIKey: UQHYISIQVCWLMH-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Inhibition of 2-[125I]iodomelatonin binding to human Melatonin receptor type 1A expressed in HEK293 cells
Measurement: Ki = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 417.2, ALogP 2.38, HBA 5, HBD 1, PSA 86.4, QED 0.46
Compound (SMILES): COc1cc2c(CCNC(C)=O)c(I)[nH]c2cc1[N+](=O)[O-]
InChIKey: XDXQGYQOFIFBMS-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Inhibition of 2-[125I]iodomelatonin binding to human Melatonin receptor type 1A expressed in HEK293 cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 403.18, ALogP 2.37, HBA 4, HBD 2, PSA 97.26, QED 0.46
Compound (SMILES): COc1cc([N+](=O)[O-])c2[nH]cc(CCNC(C)=O)c2c1
InChIKey: ASWXVGFQQDLSDJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Inhibition of 2-[125I]iodomelatonin binding to human Melatonin receptor type 1A expressed in HEK293 cells
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 277.28, ALogP 1.76, HBA 4, HBD 2, PSA 97.26, QED 0.64
Compound (SMILES): CN(O)C(=O)Cc1ccc(OCc2ccccc2)cc1
InChIKey: MYMPWMRYZURXNI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of rat polymorphonuclear leukocyte 5-lipoxygenase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 271.32, ALogP 2.66, HBA 3, HBD 1, PSA 49.77, QED 0.67
Compound (SMILES): CCCN(O)C(=O)Cc1ccc(OCc2ccccc2)cc1
InChIKey: UVQVCBMBHFKYJA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of polymorphonuclear leukocyte derived human 5-lipoxygenase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 299.37, ALogP 3.44, HBA 3, HBD 1, PSA 49.77, QED 0.63
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)C[C@H]1O
InChIKey: VBGZTYNASPQLSI-IJLUTSLNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at rat Adenosine A1 receptor in the presence of GTP
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 319.37, ALogP 0.82, HBA 8, HBD 3, PSA 105.32, QED 0.77
Compound (SMILES): C(\Cn1ccnc1)=C1\CCCc2occc21
InChIKey: AHZCDINNUVENGR-NYYWCZLTSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: 50% in vitro inhibitory concentration against Cytochrome P450 19A1 from human placental microsomes by thiobarbituric acid assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 214.27, ALogP 2.9, HBA 3, HBD 0, PSA 30.96, QED 0.77
Compound (SMILES): c1cn(CCC2CCCc3sccc32)cn1
InChIKey: VXSCOZUNSFZLHG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: 50% in vitro inhibitory concentration against Cytochrome P450 19A1 from human placental microsomes by thiobarbituric acid assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 232.35, ALogP 3.45, HBA 3, HBD 0, PSA 17.82, QED 0.79
Compound (SMILES): Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)C1N2C
InChIKey: JGAGHIIOCADQOV-QWAKEFERSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Ability to inhibit butyrylcholinesterase (BChE), freshly prepared from human plasma
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 351.45, ALogP 3.98, HBA 4, HBD 1, PSA 44.81, QED 0.89
Compound (SMILES): CC[C@](C)(N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NC(CC(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YLFGKFNAVPVWDW-AJEFLBOZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of purified human kidney renin, radioimmunoassay using the natural substrate partially pure angiotensinogen at 10e-9 M concentration
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1052.29
Compound (SMILES): COc1ccc(CNC(=O)[C@H](CC(C)C)NC(=O)CC(O)C(CC(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIKey: UYSSZELVCHSCIX-QQUXTKCMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin at 10e-9 M concentration
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 791.99, ALogP 3.71, HBA 9, HBD 7, PSA 212.87, QED 0.08
Compound (SMILES): O=C(N[C@@H]1[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)ncnc32)O[C@@H]1CO)c1ccc2c(c1)OCO2
InChIKey: JDPOJHPANAAIDO-PDPLOHQNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 482.5, ALogP 0.96, HBA 11, HBD 4, PSA 152.88, QED 0.4
Compound (SMILES): COC(=O)C1C(c2ccc(F)cc2)CC2CCC1N2Cc1ccccc1
InChIKey: AOTHPBKOMYVVMW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]- citalopram binding to serotonin transporter of Cynomolgus monkey caudate-putamen
Measurement: IC50 = 1073 nM (pChEMBL 5.96999979019165)
Descriptors: MW 353.44, ALogP 4.14, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2CCCCCc1ccccc1
InChIKey: RBCQCVSMIQCOMN-UFADHCMUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]- citalopram binding to serotonin transporter of Cynomolgus monkey caudate-putamen
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 533.66, ALogP 6.88, HBA 4, HBD 0, PSA 38.77, QED 0.2
Compound (SMILES): c1cnc2c(c1)C(CCCn1ccnc1)CCC2
InChIKey: DZIACHPSWDVDES-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: 50% in vitro inhibitory concentration against Cytochrome P450 19A1 from human placental microsomes by thiobarbituric acid assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 241.34, ALogP 3.18, HBA 3, HBD 0, PSA 30.71, QED 0.82
Compound (SMILES): COc1ccc(NCc2ccc3nc(N)nc(N)c3n2)cc1
InChIKey: FFOCJHIGLIUZJX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase.
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 296.33, ALogP 1.81, HBA 7, HBD 3, PSA 111.97, QED 0.67
Compound (SMILES): COc1cccc(NCc2ccc3nc(N)nc(N)c3n2)c1
InChIKey: VUDSXUWVNZOREL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 296.33, ALogP 1.81, HBA 7, HBD 3, PSA 111.97, QED 0.67
Compound (SMILES): C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@H]1O
InChIKey: RGIGEXFJZVCYJT-ZBTLEPIDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at rat Adenosine A1 receptor in the presence of GTP
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 319.37, ALogP 0.82, HBA 8, HBD 3, PSA 105.32, QED 0.77
Compound (SMILES): C(\Cn1ccnc1)=C1/CCCc2sccc21
InChIKey: RUTWVMBTFHJSGO-WCIBSUBMSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: 50% in vitro inhibitory concentration against Cytochrome P450 19A1 from human placental microsomes by thiobarbituric acid assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 230.34, ALogP 3.36, HBA 3, HBD 0, PSA 17.82, QED 0.77
Compound (SMILES): C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@H]1NC(=O)C1(c2ccccc2)CCCCC1
InChIKey: MQWXJCHAYKJZGS-VKPVBHCKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at rat Adenosine A1 receptor in the presence of GTP
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 504.64, ALogP 3.85, HBA 8, HBD 3, PSA 114.19, QED 0.47
Compound (SMILES): Cc1ccc(Nc2cc(O)nc(O)n2)cc1CCl
InChIKey: AEDGAQFEMIRNQS-UHFFFAOYSA-N
Target: DNA topoisomerase 3 (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96583
Assay: Inhibition against Bacillus subtilis DNA topoisomerase III (wild type)
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 265.7, ALogP 2.68, HBA 5, HBD 3, PSA 78.27, QED 0.74
Compound (SMILES): C1=C(CCCn2ccnc2)c2cccnc2CC1
InChIKey: JHKBLBMCCJQROB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: 50% in vitro inhibitory concentration against Cytochrome P450 19A1 from human placental microsomes by thiobarbituric acid assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 239.32, ALogP 3.09, HBA 3, HBD 0, PSA 30.71, QED 0.82
Compound (SMILES): c1ccc2c(c1)CCCC2CCn1ccnc1
InChIKey: IWHDGKMFQQWLPU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: 50% in vitro inhibitory concentration against Cytochrome P450 19A1 from human placental microsomes by thiobarbituric acid assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 226.32, ALogP 3.39, HBA 2, HBD 0, PSA 17.82, QED 0.78
Compound (SMILES): O=C1c2cccc(O)c2C(=O)c2c(O)cccc21
InChIKey: QBPFLULOKWLNNW-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibitory constant against maize casein kinase 2 
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 240.21, ALogP 1.87, HBA 4, HBD 2, PSA 74.6, QED 0.63
Compound (SMILES): CN(Cc1ccc2nc(N)nc(N)c2n1)c1ccccc1Cl
InChIKey: GZLIYLWITBUHLE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 314.78, ALogP 2.48, HBA 6, HBD 2, PSA 93.95, QED 0.77
Compound (SMILES): O=C(Cc1ccc(OCc2ccccc2)cc1)N(O)CCCc1ccccc1
InChIKey: UTDJJMSBKPJRDE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of polymorphonuclear leukocyte derived human 5-lipoxygenase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 375.47, ALogP 4.66, HBA 3, HBD 1, PSA 49.77, QED 0.44
Compound (SMILES): COc1ccc(CC(=O)N(O)CCc2ccccc2)cc1
InChIKey: OCYOUELRMDYLBX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of polymorphonuclear leukocyte derived human 5-lipoxygenase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 285.34, ALogP 2.7, HBA 3, HBD 1, PSA 49.77, QED 0.66
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)N1CCC2(CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCN)C1=O)C(N)=O
InChIKey: KMXAKISPLJTOKV-VWMUTNEVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Agonist activity at tachykinin receptor 2 in the rat colon muscularis mucosae
Measurement: EC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 764.01, ALogP 1.91, HBA 8, HBD 5, PSA 197.03, QED 0.13
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](CC(C)C)N1CCC2(CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCN)C1=O)C(N)=O
InChIKey: KMXAKISPLJTOKV-OYCKBVJSSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Agonist activity at tachykinin receptor 2 in the rat colon muscularis mucosae
Measurement: EC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 764.01, ALogP 1.91, HBA 8, HBD 5, PSA 197.03, QED 0.13
Compound (SMILES): Cc1ccc(Nc2cc(O)nc(O)n2)cc1C
InChIKey: DXOQUXIEIBVQHC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 231.25, ALogP 2.25, HBA 5, HBD 3, PSA 78.27, QED 0.74
Compound (SMILES): C(\Cn1ccnc1)=C1\CCCc2sccc21
InChIKey: RUTWVMBTFHJSGO-NYYWCZLTSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: 50% in vitro inhibitory concentration against Cytochrome P450 19A1 from human placental microsomes by thiobarbituric acid assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 230.34, ALogP 3.36, HBA 3, HBD 0, PSA 17.82, QED 0.77
Compound (SMILES): C(\Cn1ccnc1)=C1/CCCc2occc21
InChIKey: AHZCDINNUVENGR-WCIBSUBMSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: 50% in vitro inhibitory concentration against Cytochrome P450 19A1 from human placental microsomes by thiobarbituric acid assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 214.27, ALogP 2.9, HBA 3, HBD 0, PSA 30.96, QED 0.77
Compound (SMILES): CC(C)c1ccc(Nc2cc(O)nc(O)n2)cc1
InChIKey: RBBWJPSVIWZVCJ-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: In vitro inhibition of Bacillus subtilis DNA Polymerase III/azp-12(mutant).
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 245.28, ALogP 2.75, HBA 5, HBD 3, PSA 78.27, QED 0.77
Compound (SMILES): Oc1cc(Nc2ccc(Br)cc2)nc(O)n1
InChIKey: KVJLEUZMCGNFGQ-UHFFFAOYSA-N
Target: DNA topoisomerase 3 (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96583
Assay: Inhibition against Bacillus subtilis DNA topoisomerase III (wild type)
Measurement: Ki = 31600 nM (pChEMBL 4.5)
Descriptors: MW 282.1, ALogP 2.39, HBA 5, HBD 3, PSA 78.27, QED 0.79
Compound (SMILES): O=C(CN1Cc2c(Cl)cccc2NS1(=O)=O)NO
InChIKey: MNAUWMOCDLCGGF-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition against angiotensin I converting enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.72, ALogP 0.32, HBA 4, HBD 3, PSA 98.74, QED 0.54
Compound (SMILES): CC(C)c1cc(Cl)cc(C(C)C)c1O
InChIKey: ZRTAKZQCHCQFAB-UHFFFAOYSA-N
Target: GABA A receptor alpha-1/beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18505
Assay: Modulation of GABA-induced chloride currents in Xenopus laevis oocytes expressing human alpha-1-beta-1-gamma-2 GABA-A receptor subunits
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 212.72, ALogP 4.29, HBA 1, HBD 1, PSA 20.23, QED 0.78
Compound (SMILES): COc1ccc(-c2ccccc2-c2ccc(S(C)(=O)=O)cc2)cc1F
InChIKey: ODBSRLCISKGYTE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 1.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.42, ALogP 4.57, HBA 3, HBD 0, PSA 43.37, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccccc2-c2ccc(F)cc2)cc1
InChIKey: JAQSXADRWSRLBT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 1.
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 327.38, ALogP 3.81, HBA 2, HBD 1, PSA 60.16, QED 0.8
Compound (SMILES): C#CCN(Cc1ccc2nc(N)nc(N)c2n1)c1ccc(C(C)=O)cc1
InChIKey: SSWYRLKEHKZJPV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 346.39, ALogP 2.03, HBA 7, HBD 2, PSA 111.02, QED 0.54
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCNCN2C1=O
InChIKey: HTIWTPWTPBGFAS-ANFHIVLNSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of [3H]arginine vasopressin binding to rat kidney medulla Vasopressin V2 receptor
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 741.93, ALogP 1.85, HBA 7, HBD 3, PSA 151.47, QED 0.41
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCN)C(N)=O
InChIKey: RCHZNZRDPVGELR-VVZGZWEYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Agonist activity at tachykinin receptor 2 in the rat colon muscularis mucosae
Measurement: EC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 697.9, ALogP 0.55, HBA 8, HBD 7, PSA 214.61, QED 0.09
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCN)C(N)=O
InChIKey: SDCUSWPPZCMQOD-XDIGFQIYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Agonist activity at tachykinin receptor 2 in the rat colon muscularis mucosae
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 737.97, ALogP 1.43, HBA 8, HBD 6, PSA 205.82, QED 0.11
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](CC(C)C)N1CCC(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCN)C1=O)C(N)=O
InChIKey: WJFJFADCVKZJIW-JZYZJWFTSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Agonist activity at tachykinin receptor 2 in the rat colon muscularis mucosae
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 723.94, ALogP 1.04, HBA 8, HBD 6, PSA 205.82, QED 0.11
Compound (SMILES): CCC(Cc1ccccc1)N(O)C(=O)Cc1ccc(OCc2ccccc2)cc1
InChIKey: JTKIBFZRUHVVOS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of polymorphonuclear leukocyte derived human 5-lipoxygenase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 389.5, ALogP 5.05, HBA 3, HBD 1, PSA 49.77, QED 0.41
Compound (SMILES): O=C(N[C@@H]1[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)ncnc32)O[C@@H]1CO)c1ccc(F)c(Cl)c1
InChIKey: RTAQFGKNOBTYEX-UNMKOGDSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at rat Adenosine A1 receptor in the presence of GTP
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 490.92, ALogP 2.02, HBA 9, HBD 4, PSA 134.42, QED 0.41
Compound (SMILES): c1cn(CCC2CCCc3occc32)cn1
InChIKey: MVVKZSDUMIXCAZ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: 50% in vitro inhibitory concentration against Cytochrome P450 19A1 from human placental microsomes by thiobarbituric acid assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 216.28, ALogP 2.99, HBA 3, HBD 0, PSA 30.96, QED 0.79
Compound (SMILES): Cc1ccc(Nc2cc(O)nc(O)n2)cc1Cl
InChIKey: AGODMOHWZKRIGR-UHFFFAOYSA-N
Target: DNA topoisomerase 3 (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96583
Assay: Inhibition against Bacillus subtilis DNA topoisomerase III (wild type)
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 251.67, ALogP 2.59, HBA 5, HBD 3, PSA 78.27, QED 0.76
Compound (SMILES): Oc1cc(Nc2ccc3c(c2)CCC3)nc(O)n1
InChIKey: CVUMGFDAIXWWCV-UHFFFAOYSA-N
Target: DNA topoisomerase 3 (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96583
Assay: Inhibition against Bacillus subtilis DNA topoisomerase III (wild type)
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 243.27, ALogP 2.12, HBA 5, HBD 3, PSA 78.27, QED 0.75
Compound (SMILES): Oc1cc(Nc2cccc(Cl)c2)nc(O)n1
InChIKey: VQANRUQCNDDHCV-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: In vitro inhibition of Bacillus subtilis DNA Polymerase III/azp-12(mutant).
Measurement: Ki = 41700 nM (pChEMBL 4.380000114440918)
Descriptors: MW 237.65, ALogP 2.28, HBA 5, HBD 3, PSA 78.27, QED 0.75
Compound (SMILES): COc1ccc(-c2cc(F)c(F)cc2-c2ccc(S(C)(=O)=O)cc2)cc1F
InChIKey: DYJXKHJKHDHNON-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 1.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.4, ALogP 4.85, HBA 3, HBD 0, PSA 43.37, QED 0.64
Compound (SMILES): CN(Cc1ccc2nc(N)nc(N)c2n1)c1ccc(C(=O)C(F)(F)F)cc1
InChIKey: ZFUKPZOQUMPCIJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 376.34, ALogP 2.57, HBA 7, HBD 2, PSA 111.02, QED 0.67
Compound (SMILES): CC(=O)c1ccc(N(C)Cc2ccc3nc(N)nc(N)c3n2)cc1
InChIKey: GATWXZCVAPEINN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase.
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 322.37, ALogP 2.03, HBA 7, HBD 2, PSA 111.02, QED 0.71
Compound (SMILES): Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: IQFYYKKMVGJFEH-XLPZGREQSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Binding affinity constant against HSV-1 thymidine kinase
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 242.23, ALogP -1.51, HBA 6, HBD 3, PSA 104.55, QED 0.58
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F
InChIKey: ODKNJVUHOIMIIZ-RRKCRQDMSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase in mouse L1210 cells assessed as inhibition of tritium release from [5-3H]deoxyuridine after preincubation for 4 hrs by liquid scintillation counting
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 246.19, ALogP -1.68, HBA 6, HBD 3, PSA 104.55, QED 0.58
Compound (SMILES): CCc1cc(Nc2cc(O)nc(O)n2)ccc1C
InChIKey: GNENZJCWXXDRKE-UHFFFAOYSA-N
Target: DNA topoisomerase 3 (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96583
Assay: Inhibition constant against Bacillus subtilis azp-12 DNA topoisomerase III (mutant enzyme).
Measurement: Ki = 1399.59 nM (pChEMBL 5.849999904632568)
Descriptors: MW 245.28, ALogP 2.5, HBA 5, HBD 3, PSA 78.27, QED 0.77
Compound (SMILES): c1cc2ccc(Cn3ccnc3)cc2cn1
InChIKey: SIZZGSWTNCSETD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: 50% in vitro inhibitory concentration against Cytochrome P450 19A1 from human placental microsomes by thiobarbituric acid assay
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 209.25, ALogP 2.48, HBA 3, HBD 0, PSA 30.71, QED 0.65
Compound (SMILES): CCc1cccc(Nc2cc(O)nc(O)n2)c1
InChIKey: RFKOQVWQIOZRDE-UHFFFAOYSA-N
Target: DNA topoisomerase 3 (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96583
Assay: Inhibition of Bacillus subtilis DNA topoisomerase III (wild type)
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 231.25, ALogP 2.19, HBA 5, HBD 3, PSA 78.27, QED 0.75
Compound (SMILES): NC(=O)NC(=O)Cc1ccccc1
InChIKey: XPFRXWCVYUEORT-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 178.19, ALogP 0.42, HBA 2, HBD 2, PSA 72.19, QED 0.69
Compound (SMILES): CCc1ccc(Nc2cc(O)nc(O)n2)cc1
InChIKey: QDFVIAQLFRVLQD-UHFFFAOYSA-N
Target: DNA topoisomerase 3 (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96583
Assay: Inhibition against Bacillus subtilis DNA topoisomerase III (wild type)
Measurement: Ki = 65700 nM (pChEMBL 4.179999828338623)
Descriptors: MW 231.25, ALogP 2.19, HBA 5, HBD 3, PSA 78.27, QED 0.75
Compound (SMILES): Cc1cccc(Nc2cc(O)nc(O)n2)c1
InChIKey: STFBFOVWNBTISN-UHFFFAOYSA-N
Target: DNA topoisomerase 3 (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96583
Assay: Inhibition against Bacillus subtilis DNA topoisomerase III (wild type)
Measurement: Ki = 42800 nM (pChEMBL 4.369999885559082)
Descriptors: MW 217.23, ALogP 1.94, HBA 5, HBD 3, PSA 78.27, QED 0.72
Compound (SMILES): COc1ccc(-c2cc(F)c(F)cc2-c2ccc(S(C)(=O)=O)cc2)cc1Cl
InChIKey: CUIDMPSXUBHFLG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 1.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.85, ALogP 5.36, HBA 3, HBD 0, PSA 43.37, QED 0.58
Compound (SMILES): Cc1cc(-c2cc(F)c(F)cc2-c2ccc(S(N)(=O)=O)cc2)ccc1F
InChIKey: OQARYRSGLRPZDG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 1.
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 377.39, ALogP 4.39, HBA 2, HBD 1, PSA 60.16, QED 0.74
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)C2N3C)cc1
InChIKey: NKJRRVBTMYRXRB-YANBTOMASA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Ability to inhibit butyrylcholinesterase (BChE), freshly prepared from human plasma
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 379.5, ALogP 4.79, HBA 4, HBD 1, PSA 44.81, QED 0.83
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3c([nH]c4ccccc43)c2=O)CC1
InChIKey: AQASGOHUMGAWJJ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]BE2254 from human cloned adrenergic alpha 1D receptor expressed in HEK293 cells
Measurement: Ki = 0.3631 nM (pChEMBL 9.4399995803833)
Descriptors: MW 419.49, ALogP 2, HBA 6, HBD 2, PSA 86.36, QED 0.52
Compound (SMILES): CC(=O)c1ccc(NCc2ccc3nc(N)nc(N)c3n2)cc1
InChIKey: OSWHAJUIPNBZGO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase.
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 308.35, ALogP 2, HBA 7, HBD 3, PSA 119.81, QED 0.63
Compound (SMILES): CN(Cc1ccc2nc(N)nc(N)c2n1)c1ccc2ccccc2c1
InChIKey: XVMYUHGKEGJVTF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase.
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 330.4, ALogP 2.98, HBA 6, HBD 2, PSA 93.95, QED 0.6
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc4ccccc4c3)ccc2n1
InChIKey: QZFNYULCWRTRSJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 316.37, ALogP 2.95, HBA 6, HBD 3, PSA 102.74, QED 0.54
Compound (SMILES): O=S(=O)(c1ccccc1)c1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIKey: PLIHJANRRMFJCC-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Induction of MRP1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay
Measurement: EC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 366.38, ALogP 0.97, HBA 7, HBD 0, PSA 121.25, QED 0.63
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]2CCCCN2C(=O)[C@@H]2CCCCN2C1=O
InChIKey: WCNGAVKBHXZVJO-FJVAKGSSSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of [3H]arginine vasopressin binding to rat kidney medulla Vasopressin V2 receptor
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 755.92, ALogP 1.94, HBA 7, HBD 5, PSA 192.7, QED 0.25
Compound (SMILES): Oc1cc(Nc2cccc(I)c2)nc(O)n1
InChIKey: NUGFPABWAOETRO-UHFFFAOYSA-N
Target: DNA topoisomerase 3 (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96583
Assay: Inhibition against Bacillus subtilis DNA topoisomerase III (wild type)
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 329.1, ALogP 2.24, HBA 5, HBD 3, PSA 78.27, QED 0.74
Compound (SMILES): Cc1cc(Nc2cc(O)nc(O)n2)ccc1Br
InChIKey: WVTSCLAJVZVRSW-UHFFFAOYSA-N
Target: DNA topoisomerase 3 (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96583
Assay: Inhibition against Bacillus subtilis DNA topoisomerase III (wild type)
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 296.12, ALogP 2.7, HBA 5, HBD 3, PSA 78.27, QED 0.79
Compound (SMILES): COc1ccc(-c2cc(F)c(F)cc2-c2ccc(S(N)(=O)=O)cc2)cc1F
InChIKey: XYPOZNYKHAQGHD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 1.
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 393.39, ALogP 4.09, HBA 3, HBD 1, PSA 69.39, QED 0.73
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(C(=O)NCCOc3cc(C(=N)N)ccc3CC(=O)C(=O)O)cc2)CC1
InChIKey: FHFSPTIZGMTHQV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 509.56, ALogP 1.82, HBA 7, HBD 5, PSA 178.89, QED 0.13
Compound (SMILES): COc1ccc2c(c1)c(CCNC(C)=O)c(I)n2C
InChIKey: SSMGLPFXFMFFBY-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Inhibition of 2-[125I]iodomelatonin binding to human Melatonin receptor type 1A expressed in HEK293 cells
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 372.21, ALogP 2.47, HBA 3, HBD 1, PSA 43.26, QED 0.84
Compound (SMILES): COc1ccc(N2CCN(CCn3c(=O)[nH]c4c([nH]c5ccccc54)c3=O)CC2)cc1
InChIKey: KMEOJAOSGFIULV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor measured by displacing [3H]8-OH-DPAT from rat cortical membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 419.49, ALogP 2, HBA 6, HBD 2, PSA 86.36, QED 0.52
Compound (SMILES): O=C(CCCc1ccccc1)N(O)CCc1ccccc1
InChIKey: SFUOMWLKDAEHOO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of rat polymorphonuclear leukocyte 5-lipoxygenase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 283.37, ALogP 3.47, HBA 2, HBD 1, PSA 40.54, QED 0.62
Compound (SMILES): CN(O)C(=O)Cc1cccc(OCc2ccc3ccccc3n2)c1
InChIKey: DDUDJLAELMWWHY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of polymorphonuclear leukocyte derived human 5-lipoxygenase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 322.36, ALogP 3.2, HBA 4, HBD 1, PSA 62.66, QED 0.58
Compound (SMILES): CN(Cc1ccc2nc(N)nc(N)c2n1)c1cccc2ccccc12
InChIKey: YKSUMKODGROPHK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase.
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 330.39, ALogP 2.98, HBA 6, HBD 2, PSA 93.95, QED 0.6
Compound (SMILES): O=C1c2cccc(O)c2C(=O)c2cccc(O)c21
InChIKey: JPICKYUTICNNNJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 20 mins by fluorescence spectrophotometric assay
Measurement: IC50 = 30800 nM (pChEMBL 4.510000228881836)
Descriptors: MW 240.21, ALogP 1.87, HBA 4, HBD 2, PSA 74.6, QED 0.63
Compound (SMILES): Nc1nc(N)c2nc(CSc3ccc4ccccc4c3)ccc2n1
InChIKey: KZQPPNIWGDASNT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase.
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 333.42, ALogP 3.63, HBA 6, HBD 2, PSA 90.71, QED 0.56
Compound (SMILES): Nc1nc(N)c2nc(CSc3cccc4ccccc34)ccc2n1
InChIKey: KUKKYMVHCDIMNT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 333.42, ALogP 3.63, HBA 6, HBD 2, PSA 90.71, QED 0.56
Compound (SMILES): Cc1ccc2c(c1O)-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: YGOZTDLAUVOPMF-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]nemonapride from rat dopamine D2 receptor
Measurement: Ki = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 265.36, ALogP 3.45, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): Ic1cncc(O[C@H]2CCN2)c1
InChIKey: KSOZTGQWGPTPSV-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity towards rat Nicotinic acetylcholine receptor alpha3-beta2 expressed in HEK293 cells using [3H]EB as radioligand
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 276.08, ALogP 1.38, HBA 3, HBD 1, PSA 34.15, QED 0.83
Compound (SMILES): Cn1cc(C(=O)C(=O)N[C@@H]2CN3CCC2CC3)c2ccccc21
InChIKey: ZNAPADWWBWFMCQ-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against 5-Hydroxytryptamine 1D receptor
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 311.38, ALogP 1.57, HBA 4, HBD 1, PSA 54.34, QED 0.69
Compound (SMILES): COc1ccc2c(c1)C(=O)c1ccc(-c3nnc(C)o3)cc1S2(=O)=O
InChIKey: ICWQWAYKJOHWBL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory activity against rat brain mitochondrial Monoamine oxidase B
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 356.36, ALogP 2.43, HBA 7, HBD 0, PSA 99.36, QED 0.54
Compound (SMILES): CC(C)c1cc(C(=O)c2ccccc2)cc(C(C)C)c1O
InChIKey: RCAFIHRSMRKZLG-UHFFFAOYSA-N
Target: GABA A receptor alpha-1/beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18505
Assay: Modulation of GABA-induced chloride currents in Xenopus laevis oocytes expressing human alpha-1-beta-1-gamma-2 GABA-A receptor subunits
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 282.38, ALogP 4.87, HBA 2, HBD 1, PSA 37.3, QED 0.81
Compound (SMILES): O=c1[nH]c2c([nH]c3ccccc32)c(=O)n1CCN1CCN(c2ccccc2)CC1
InChIKey: ZEKVIIOJEYSVAB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor measured by displacing [3H]8-OH-DPAT from rat cortical membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 389.46, ALogP 1.99, HBA 5, HBD 2, PSA 77.13, QED 0.56
Compound (SMILES): O=C(CCCc1ccccc1)N(O)Cc1ccccc1
InChIKey: DVJSQECECAURST-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of polymorphonuclear leukocyte derived human 5-lipoxygenase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 269.34, ALogP 3.43, HBA 2, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CN(O)C(=O)Cc1ccc(OCc2ccc3ccccc3n2)cc1
InChIKey: HIMOIVVELGFEPX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of polymorphonuclear leukocyte derived human 5-lipoxygenase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 322.36, ALogP 3.2, HBA 4, HBD 1, PSA 62.66, QED 0.58
Compound (SMILES): O=C1c2ccc(O)cc2C(=O)c2ccc(O)cc21
InChIKey: APAJFZPFBHMFQR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 20 mins by fluorescence spectrophotometric assay
Measurement: IC50 = 5620 nM (pChEMBL 5.25)
Descriptors: MW 240.21, ALogP 1.87, HBA 4, HBD 2, PSA 74.6, QED 0.63
Compound (SMILES): O=C(N[C@@H]1CCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2-c2nn[nH]n2)c(O)c1)c1ccc(O)cc1
InChIKey: DKHPQQRGPHOKBV-DYESRHJHSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Human Protein kinase C beta 2
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 545.51, ALogP 2.43, HBA 11, HBD 6, PSA 207.85, QED 0.15
Compound (SMILES): CN(Cc1ccc2nc(N)nc(N)c2n1)c1c(Cl)cc(Cl)cc1Cl
InChIKey: RQTLSQCDNIJYOU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase.
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 383.67, ALogP 3.79, HBA 6, HBD 2, PSA 93.95, QED 0.71
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: HXGGOWUTOKFJEM-NSTWBPGMSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Concentration required to displace 50% of [3H]arginine vasopressin from rat liver arginine vasopressin 1A (AVP-V1a) site.
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 712.89, ALogP 2.3, HBA 6, HBD 2, PSA 139.44, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIKey: GCNSQAISKHRWNO-YVYVVVIZSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of [3H]arginine vasopressin binding to rat kidney medulla Vasopressin V2 receptor
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 726.92, ALogP 2.74, HBA 6, HBD 3, PSA 148.23, QED 0.42
Compound (SMILES): Nc1nc(N)c2nc(CNc3c(Cl)cc(Cl)cc3Cl)ccc2n1
InChIKey: JZYLVYPKMNKCGP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase.
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 369.64, ALogP 3.76, HBA 6, HBD 3, PSA 102.74, QED 0.65
Compound (SMILES): CN(Cc1ccc2nc(N)nc(N)c2n1)c1cc(Cl)c(Cl)c(Cl)c1
InChIKey: FVRDUZOKYWZFLL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase.
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 383.67, ALogP 3.79, HBA 6, HBD 2, PSA 93.95, QED 0.67
Compound (SMILES): Cc1ccc(-c2cc(F)c(F)cc2-c2ccc(S(C)(=O)=O)cc2)cc1Cl
InChIKey: ANRYKVMKXLTRQF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 1.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.85, ALogP 5.66, HBA 2, HBD 0, PSA 34.14, QED 0.58
Compound (SMILES): Cc1ccc(-c2cc(F)c(F)cc2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: CFMPDXYFWIFIRY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 1.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.41, ALogP 5.01, HBA 2, HBD 0, PSA 34.14, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc(F)c(F)cc2-c2ccc3c(c2)OCO3)cc1
InChIKey: FJQRBWIOLPBVTA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 1.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 389.38, ALogP 3.67, HBA 4, HBD 1, PSA 78.62, QED 0.74
Compound (SMILES): N=C(N)c1ccc(CC(=O)C(=O)O)c(OCCNC(=O)c2ccc(C(=O)N3CCCC3)cc2)c1
InChIKey: SFKMIHNNDBBUAF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 466.49, ALogP 1.21, HBA 6, HBD 4, PSA 162.88, QED 0.18
Compound (SMILES): CCCCCCC(=O)CCCCCC/C=C/C[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)O
InChIKey: ZZIKIHCNFWXKDY-GNTQXERDSA-N
Target: Serine palmitoyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15270
Assay: Inhibition of human SPT2 transfected in Freestyle293 cells using L-serine and palmitoyl-CoA as substrate preincubated for 60 mins followed by substrate addition measured after 15 mins by mass spectrometric analysis
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 401.54, ALogP 2.31, HBA 6, HBD 5, PSA 141.08, QED 0.18
Compound (SMILES): C[N+](C)(C)CCO
InChIKey: OEYIOHPDSNJKLS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 104.17, ALogP -0.32, HBA 1, HBD 1, PSA 20.23, QED 0.48
Compound (SMILES): Cc1ccc(-c2cc(F)c(F)cc2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: IEPVUPAKSGZBAR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 1.
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 359.4, ALogP 4.25, HBA 2, HBD 1, PSA 60.16, QED 0.76
Compound (SMILES): COc1cc2c(CCNC(C)=O)c(I)n(C)c2cc1[N+](=O)[O-]
InChIKey: LJHSESASYKZFCE-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Inhibition of 2-[125I]iodomelatonin binding to human Melatonin receptor type 1A expressed in HEK293 cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 417.2, ALogP 2.38, HBA 5, HBD 1, PSA 86.4, QED 0.46
Compound (SMILES): Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccc5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: IKOMOLGHHLGWPZ-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 514.63, ALogP 5.54, HBA 5, HBD 1, PSA 59.27, QED 0.31
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NFNRQMKMRMLZTP-KIKGKDENSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin at 10e-9 M concentration
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 819.02, ALogP 2.6, HBA 9, HBD 8, PSA 246.73, QED 0.07
Compound (SMILES): CC(C)c1cc(Br)cc(C(C)C)c1O
InChIKey: QNJVELOLCDKQBN-UHFFFAOYSA-N
Target: GABA A receptor alpha-1/beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18505
Assay: Modulation of GABA-induced chloride currents in Xenopus laevis oocytes expressing human alpha-1-beta-1-gamma-2 GABA-A receptor subunits
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 257.17, ALogP 4.4, HBA 1, HBD 1, PSA 20.23, QED 0.83
Compound (SMILES): CCc1ccc2c(c1)C(=O)c1ccc(C3=NCCN3)cc1S2(=O)=O
InChIKey: KTXCGNNZCACTOF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Ex vivo value for inhibition of MAO A of rats sacrificed 2 hr after po administration
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 340.4, ALogP 1.98, HBA 5, HBD 1, PSA 75.6, QED 0.77
Compound (SMILES): CN1CCC(n2cc(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c3ccccc32)CC1
InChIKey: JQGRMZUVGWRDIV-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 438.53, ALogP 3.97, HBA 5, HBD 1, PSA 59.27, QED 0.49
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1ccc(Cl)cc1
InChIKey: PNZRYJNQFXMDNY-DMCQDZEQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin at 10e-9 M concentration
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 796.41, ALogP 4.36, HBA 8, HBD 7, PSA 203.64, QED 0.09
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NC(c1ccccc1)C(O)c1ccccc1
InChIKey: XISJEIAEBUULQA-DKTARQFNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin at 10e-9 M concentration
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 868.09, ALogP 4.98, HBA 9, HBD 8, PSA 223.87, QED 0.05
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NC(C)c1ccc2ccccc2c1
InChIKey: FCXGXFYPZHSKTG-LKSYIKKFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin at 10e-9 M concentration
Measurement: IC50 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 826.05, ALogP 5.42, HBA 8, HBD 7, PSA 203.64, QED 0.06