lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1cccnc1)c1ccc2ccc(/C=C/c3ccc(O)c(O)c3)nc2c1O
InChIKey: KOXMUIJVVUZLEA-XVNBXDOJSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory concentration against HIV-1 recombinant integrase activity in standard 3'-processing assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.39, ALogP 4.15, HBA 6, HBD 3, PSA 103.54, QED 0.36
Compound (SMILES): CCCN(Cc1c(C(F)(F)F)nc2n(-c3c(C)cc(C)cc3C)c3ccccc3n12)CC1CCC1
InChIKey: HHTTYIZINSRKEU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 482.59, ALogP 7.23, HBA 4, HBD 0, PSA 25.47, QED 0.28
Compound (SMILES): CC(C)(C)c1ccc(C/N=C(\S)NCc2ccc(NS(C)(=O)=O)c(Cl)c2)cc1
InChIKey: CKQUVPQLAGYFMY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro binding affinity for rat TRPV1 expressed in CHO cells using [3H]-RTX
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 440.03, ALogP 4.58, HBA 3, HBD 3, PSA 70.56, QED 0.35
Compound (SMILES): CC(C)(C)c1ccc(C/N=C(\S)NCCc2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: IQZQTXOCSDOETM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro binding affinity for rat TRPV1 expressed in CHO cells using [3H]-RTX
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 419.62, ALogP 3.97, HBA 3, HBD 3, PSA 70.56, QED 0.36
Compound (SMILES): O=C(NC1CCCN(Cc2ccc3c(c2)OCO3)C1)c1ccc2ccccc2c1
InChIKey: FQLNAFCVABXGKB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of binding to MCHR1 of human neuronal IMR32-derived cell-line I3.4.2 (Galpha-16 transfected)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 388.47, ALogP 3.96, HBA 4, HBD 1, PSA 50.8, QED 0.74
Compound (SMILES): CO[C@H](Cc1scnc1C(=O)Nc1nccs1)c1ccccc1
InChIKey: GOKCUAGZJCANPH-GFCCVEGCSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration against EcMetAP1 enzyme activity
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 345.45, ALogP 3.78, HBA 6, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): CC(C)(C)c1ccc(CNC(=O)NCc2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: VDHUYSMTXDSBAA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro inhibition of [3H]RTX binding to rat TRPV1 expressed in CHO cells
Measurement: Ki = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 389.52, ALogP 3.36, HBA 3, HBD 3, PSA 87.3, QED 0.71
Compound (SMILES): c1ccc(CCNCc2ccc(-c3cccc(CNC4CCN(Cc5ccccc5)CC4)c3)cc2)cc1
InChIKey: MFYMITAWTNSDBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity towards human 5-hydroxytryptamine receptor 5A expressed in CHO cells using the radioligand [3H]LSD
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 489.71, ALogP 6.44, HBA 3, HBD 2, PSA 27.3, QED 0.24
Compound (SMILES): CC(C)(C)c1ccc(C/N=C(\S)OCc2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: APFIDENWRMYFTD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro inhibition of [3H]RTX binding to rat TRPV1 expressed in CHO cells
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 424.56, ALogP 4.5, HBA 4, HBD 2, PSA 67.76, QED 0.41
Compound (SMILES): CCOC(=O)CCCCCCCCN(C)C(=O)c1cccc(COc2cc(O)c(C(C)=O)cc2CC)n1
InChIKey: MPNHVJVXQNCOOT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 512.65, ALogP 5.5, HBA 7, HBD 1, PSA 106.03, QED 0.18
Compound (SMILES): CCCCCn1cc(C(=O)Cc2ccc(F)cc2)c2ccccc21
InChIKey: QGDPTDVGZNHCIR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity to displace [3H]CP-55940 from CB1 receptor of rat brain
Measurement: Ki = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 323.41, ALogP 5.4, HBA 2, HBD 0, PSA 22, QED 0.42
Compound (SMILES): CCCc1c(OCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc2c1ccn2CC1CCCCC1
InChIKey: FTVHYJPUDBNLFI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration for stimulation of [35S]GTP-gamma-S, binding to human metabotropic glutamate receptor 2 incubated at 30 degree C for 1 hr
Measurement: EC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 487.65, ALogP 6.59, HBA 6, HBD 1, PSA 77.85, QED 0.23
Compound (SMILES): O=C(NCc1ccccc1Cl)c1cccnc1Oc1ccccc1
InChIKey: SALFYSVZWBAPFL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Negative log of inhibitory concentration determined against c-Jun N-terminal kinase (Activity reported against the isolated JNK-1 enzyme)
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 338.79, ALogP 4.46, HBA 3, HBD 1, PSA 51.22, QED 0.75
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Nc1nc(CC(=O)NO)cs1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: GQHRTCCSXOZSDH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 512.98, ALogP 3.99, HBA 8, HBD 3, PSA 122.55, QED 0.25
Compound (SMILES): CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)NC(C)C(=O)OC)c1
InChIKey: XWOMGXIUBCJCCF-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 399.44, ALogP 3.03, HBA 6, HBD 2, PSA 101.93, QED 0.52
Compound (SMILES): CCCc1c(OCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc2c1CCN2CC(C)(C)C
InChIKey: VTODOCUPFWEJSA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration for stimulation of [35S]GTP-gamma-S, binding to human metabotropic glutamate receptor 2 incubated at 30 degree C for 1 hr
Measurement: EC50 = 1172 nM (pChEMBL 5.929999828338623)
Descriptors: MW 463.63, ALogP 5.47, HBA 6, HBD 1, PSA 76.16, QED 0.38
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N(C)[C@@H]4CCN(C)C4)C3)cc2)cc1
InChIKey: XQHCATPGSUBVRY-PKTZIBPZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity towards the human MCH-R1 receptor by displacing [125I]Tyr13]-MCH radioligand in HEK293 cells, Data is average of 3 or more independent measurements
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 450.58, ALogP 3.26, HBA 4, HBD 0, PSA 56.33, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)NCC(=O)NS(=O)(=O)c1cc(Cl)cc(S(=O)(=O)NC(=O)c2ccccc2)c1
InChIKey: YIJDHMKSFGXGEG-NJNWEJITSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against glycine alpha-ketoamide HCV NS3 protease
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 1066.6
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)NCC(=O)NS(=O)(=O)c1cc(Cl)cc(S(N)(=O)=O)c1
InChIKey: UOFLMXPYMUBMRB-JFPCQKDTSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against glycine alpha-ketoamide HCV NS3 protease
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 962.5, ALogP 1.24, HBA 13, HBD 7, PSA 311.75, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)NCC(=O)NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1
InChIKey: XVLVWQZXXJHBRQ-GPKGDWGFSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against glycine alpha-ketoamide HCV NS3 protease
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1010.54
Compound (SMILES): CCCCCC(=O)Nc1nnc(S(=O)(=O)NC(=O)CNC(=O)C(=O)[C@H](CC(F)F)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c2cnccn2)[C@@H](C)CC)s1
InChIKey: MCKHLCBEWDSTMX-FJKAGRRGSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against glycine alpha-ketoamide HCV NS3 protease
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 970.14, ALogP 2.31, HBA 15, HBD 7, PSA 306.47, QED 0.04
Compound (SMILES): CN1CCN(CCOC(=O)N2CCc3cc(S(=O)(=O)N4C[C@H](c5ccccc5)NC4=O)ccc32)CC1
InChIKey: ZSOGWUXBQKMIIU-JOCHJYFZSA-N
Target: Beta tubulin (SINGLE PROTEIN), Leishmania donovani
UniProt: Q25270
Assay: Compound was tested for inhibition of tubulin polymerisation
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 513.62, ALogP 1.89, HBA 7, HBD 1, PSA 102.5, QED 0.63
Compound (SMILES): CCCCCn1cc(C(=O)Cc2ccccc2Cl)c2ccccc21
InChIKey: YDINKDBAZJOSLV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity to displace [3H]CP-55940 from CB1 receptor of rat brain
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 339.87, ALogP 5.91, HBA 2, HBD 0, PSA 22, QED 0.39
Compound (SMILES): CCCCCn1c(C)c(C(=O)Cc2ccccc2Cl)c2ccccc21
InChIKey: JUWWNZZHFZTXED-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity to displace [3H]CP-55940 from CB1 receptor of rat brain
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 353.89, ALogP 6.22, HBA 2, HBD 0, PSA 22, QED 0.36
Compound (SMILES): CCCCCn1cc(C(=O)Cc2ccccc2)c2ccccc21
InChIKey: AMCPOEOUXQWESI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity to displace [3H]CP-55940 from CB1 receptor of rat brain
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 305.42, ALogP 5.26, HBA 2, HBD 0, PSA 22, QED 0.43
Compound (SMILES): CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)N(CC)CCCCCCCCC(N)=O)n1
InChIKey: FAVZYEVVWWTRAD-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 497.64, ALogP 4.81, HBA 6, HBD 2, PSA 122.82, QED 0.25
Compound (SMILES): Cc1cc(C)c(-n2c3ccccc3n3c(CN(CCc4ccccc4)CCC(F)(F)F)c(C(F)(F)F)nc23)c(C)c1
InChIKey: CJNASRMXIQLUBN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1
Measurement: Ki = 618 nM (pChEMBL 6.210000038146973)
Descriptors: MW 572.6, ALogP 8.22, HBA 4, HBD 0, PSA 25.47, QED 0.18
Compound (SMILES): CC(C)(C)c1ccc(CN(O)/C(S)=N/Cc2ccc(NS(C)(=O)=O)c(Cl)c2)cc1
InChIKey: JXMWGOZLIQJOCG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro inhibition of [3H]RTX binding to rat TRPV1 expressed in CHO cells
Measurement: Ki = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 456.03, ALogP 4.69, HBA 4, HBD 3, PSA 82, QED 0.26
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cn1ccc(-c2ccc(C(F)(F)F)cc2)n1)C(C)(C)C)C(=O)C(=O)Nc1ccccn1
InChIKey: FTMVKLBMILBPTA-XZOQPEGZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of 10 lM Cbz-Phe-Arg-AMC binding to human cathepsin K in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 573.62, ALogP 5.87, HBA 7, HBD 2, PSA 115.21, QED 0.28
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cn1cnc(-c2ccc(C(F)(F)F)cc2)c1)C(C)(C)C)C(=O)C(=O)Nc1nccs1
InChIKey: MCTBHWIGQYRUBZ-PZJWPPBQSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 579.65, ALogP 5.93, HBA 8, HBD 2, PSA 115.21, QED 0.27
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cn1ccc(-c2ccc(C(F)(F)F)cc2)n1)C(C)(C)C)C(=O)C(=O)NCc1ccno1
InChIKey: XVOFWCZHBSJNKQ-XZOQPEGZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of 10 lM Cbz-Phe-Arg-AMC binding to human cathepsin K in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 577.6, ALogP 5.14, HBA 8, HBD 2, PSA 128.35, QED 0.29
Compound (SMILES): CN(C)CCN(Cc1ccc(-c2ccc(CN)cc2)cc1)C(=O)CCC1CCCC1.O=C(O)C(F)(F)F
InChIKey: IPIVYFSZBUTXST-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity towards human 5-hydroxytryptamine receptor 5A expressed in CHO cells using the radioligand [3H]LSD
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 407.6, ALogP 4.67, HBA 3, HBD 1, PSA 49.57, QED 0.62
Compound (SMILES): CN(C)CCN(Cc1ccc(-c2ccc(CNC3Cc4ccccc4C3)cc2)cc1)C(=O)CCC1CCCC1.O=C(O)C(F)(F)F
InChIKey: ZLLXYZIAIDMVEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity towards human 5-hydroxytryptamine receptor 5A expressed in CHO cells using the radioligand [3H]LSD
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 523.77, ALogP 6.47, HBA 3, HBD 1, PSA 35.58, QED 0.3
Compound (SMILES): CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)NCCCCCCCCC(=O)O)n1
InChIKey: ZLPMWJBKAXVFAC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 470.57, ALogP 4.68, HBA 6, HBD 3, PSA 125.82, QED 0.25
Compound (SMILES): CCCCCn1cc(C(=O)Cc2ccccc2F)c2ccccc21
InChIKey: RLINGXSUWCVHIQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity to displace [3H]CP-55940 from CB1 receptor of rat brain
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 323.41, ALogP 5.4, HBA 2, HBD 0, PSA 22, QED 0.42
Compound (SMILES): CCCN(CC1CC1)C(=O)c1c(C)nc2n(-c3c(C)cc(C)cc3C)c3ccc(F)cc3n12
InChIKey: MHIWUZZWJGRGFA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 446.57, ALogP 5.91, HBA 4, HBD 0, PSA 42.54, QED 0.37
Compound (SMILES): CCCCCn1c(C)c(C(=O)Cc2ccc(F)cc2)c2ccccc21
InChIKey: FUWNDRXBZLYFPS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity to displace [3H]CP-55940 from CB1 receptor of rat brain
Measurement: Ki = 2862 nM (pChEMBL 5.539999961853027)
Descriptors: MW 337.44, ALogP 5.7, HBA 2, HBD 0, PSA 22, QED 0.4
Compound (SMILES): COC(Cc1scnc1C(=O)Nc1nccs1)C1CCCCC1
InChIKey: VOSYSMVHLJUPGE-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration against EcMetAP1 enzyme activity
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 351.5, ALogP 3.99, HBA 6, HBD 1, PSA 64.11, QED 0.85
Compound (SMILES): CC(=O)Nc1ccc(CNc2[nH]nc3ccnc(Oc4ccccc4)c23)cc1
InChIKey: DTQGUNBOAFMGGB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Negative log of inhibitory concentration determined against c-Jun N-terminal kinase (Activity reported against the isolated JNK-1 enzyme)
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 373.42, ALogP 4.32, HBA 5, HBD 3, PSA 91.93, QED 0.47
Compound (SMILES): CC(C)C[C@H](CC(=O)[C@H](Cc1ccc(OCC(=O)O)cc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)CCc1c[nH]c2ccccc12)C(N)=O
InChIKey: FVXARTGFGAGUPX-DCCHFUKUSA-N
Target: Secreted effector protein (SINGLE PROTEIN), Yersinia pestis
UniProt: O68720
Assay: Inhibitory concentration against Yersinia pestis YopH expressed in Escherichia coli BL21 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 740.85, ALogP 4.41, HBA 8, HBD 5, PSA 206.98, QED 0.07
Compound (SMILES): CC(C)C[C@H](CC(=O)[C@H](Cc1ccc(OCC(=O)O)cc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)CCCc1c[nH]c2ccccc12)C(N)=O
InChIKey: VXRVWHXWNQUTLI-JNBVYXHXSA-N
Target: Secreted effector protein (SINGLE PROTEIN), Yersinia pestis
UniProt: O68720
Assay: Inhibitory concentration against Yersinia pestis YopH expressed in Escherichia coli BL21 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 754.88, ALogP 4.8, HBA 8, HBD 5, PSA 206.98, QED 0.07
Compound (SMILES): Cc1cn(CC(=O)N[C@@H](CCC(=O)OCc2ccccc2)C(=O)N[C@@H](Cc2ccc(OCC(=O)O)cc2)C(=O)C[C@@H](CC(C)C)C(N)=O)c(=O)[nH]c1=O
InChIKey: FMAYQRMLHZJHIH-FGUUHEIUSA-N
Target: Secreted effector protein (SINGLE PROTEIN), Yersinia pestis
UniProt: O68720
Assay: Inhibitory concentration against Yersinia pestis YopH expressed in Escherichia coli BL21 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 735.79, ALogP 1.15, HBA 11, HBD 5, PSA 246.05, QED 0.1
Compound (SMILES): COc1ccc(Cn2nnc(CC(=O)N[C@@H](CCC(=O)OCc3ccccc3)C(=O)N[C@@H](Cc3ccc(OCC(=O)O)cc3)C(=O)C[C@@H](CC(C)C)C(N)=O)n2)cc1
InChIKey: TYBVKHRBHSANDI-RDKKHIPBSA-N
Target: Secreted effector protein (SINGLE PROTEIN), Yersinia pestis
UniProt: O68720
Assay: Inhibitory concentration against Yersinia pestis YopH expressed in Escherichia coli BL21 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 799.88, ALogP 2.58, HBA 13, HBD 4, PSA 244.02, QED 0.07
Compound (SMILES): CC(C)C[C@H](CC(=O)[C@H](Cc1ccc(OCC(=O)O)cc1)NC(=O)[C@H](CNC(=O)OCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O
InChIKey: PPGHNYGPPCGMKE-NPHZLWFCSA-N
Target: Secreted effector protein (SINGLE PROTEIN), Yersinia pestis
UniProt: O68720
Assay: Inhibitory concentration against Yersinia pestis YopH expressed in Escherichia coli BL21 cells
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 792.89, ALogP 5.12, HBA 9, HBD 5, PSA 212.45, QED 0.08
Compound (SMILES): Cc1n[nH]c(-c2cc(Cl)c(O)cc2O)c1-c1ccccc1
InChIKey: VEFKDJMCOKAFNX-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P02829
Assay: Inhibition of yeast Hsp90 ATPase activity
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 300.75, ALogP 4.12, HBA 3, HBD 3, PSA 69.14, QED 0.67
Compound (SMILES): COc1ccc(C(Cc2scnc2C(=O)Nc2nccs2)OC)cc1
InChIKey: GJLAORCBTDMCLD-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration against EcMetAP1 enzyme activity
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 375.48, ALogP 3.79, HBA 7, HBD 1, PSA 73.34, QED 0.68
Compound (SMILES): O=C(Nc1nccs1)c1ncsc1CCN1CCCCC1
InChIKey: FLNZFZNDAVAHJV-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration against EcMetAP1 enzyme activity
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 322.46, ALogP 2.88, HBA 6, HBD 1, PSA 58.12, QED 0.92
Compound (SMILES): O=C(Nc1nccs1)c1ncsc1CN1CCOCC1
InChIKey: XDPUAUATJQPCBZ-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration against EcMetAP1 enzyme activity
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 310.4, ALogP 1.68, HBA 7, HBD 1, PSA 67.35, QED 0.93
Compound (SMILES): CCCCCn1cc(C(=O)Cc2ccc(Cl)cc2)c2ccccc21
InChIKey: GPMUZXUMSOFDBA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity to displace [3H]CP-55940 from CB1 receptor of rat brain
Measurement: Ki = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 339.87, ALogP 5.91, HBA 2, HBD 0, PSA 22, QED 0.39
Compound (SMILES): CCCCCn1c(C)c(C(=O)Cc2ccc(Cl)cc2)c2ccccc21
InChIKey: ZFTOVDKPJSCPEE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity to displace [3H]CP-55940 from CB1 receptor of rat brain
Measurement: Ki = 1598 nM (pChEMBL 5.800000190734863)
Descriptors: MW 353.89, ALogP 6.22, HBA 2, HBD 0, PSA 22, QED 0.36
Compound (SMILES): COc1cccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)cc12
InChIKey: CXYSWVJGECIJOF-VWLOTQADSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Bos taurus
UniProt: O77656
Assay: Inhibitory concentration against MMP-13 of bovine articular cartilage explants
Measurement: IC50 = 2.33 nM (pChEMBL 8.630000114440918)
Descriptors: MW 522.58, ALogP 4.75, HBA 6, HBD 3, PSA 134.94, QED 0.29
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@@H]3CNCCN3c3ccc(F)cc3)c2=O)cc1
InChIKey: HZMVJLWFSIUIPU-PBBNMVCDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration at human melanocortin 4 receptor in cAMP release assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 622.17, ALogP 5.1, HBA 8, HBD 2, PSA 88.49, QED 0.25
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@H](C)NC(=O)[C@H]3CNCCN3c3ccc(F)cc3)c2=O)cc1
InChIKey: HZMVJLWFSIUIPU-KCWXNJEJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP- alpha-MSH binding to human melanocortin 4 receptor expressed in CHO cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 622.17, ALogP 5.1, HBA 8, HBD 2, PSA 88.49, QED 0.25
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)cc2)c1
InChIKey: OUCZIEVBEJQBJK-QHCPKHFHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Bos taurus
UniProt: O77656
Assay: Inhibitory concentration against MMP-13 of bovine articular cartilage explants
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 482.56, ALogP 4, HBA 5, HBD 3, PSA 121.8, QED 0.42
Compound (SMILES): CCCN(Cc1c(CC)nc2n(-c3c(C)cc(C)cc3C)c3ccc(F)cc3n12)CC1CC1
InChIKey: WWUKKAAYBFTUAL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 446.61, ALogP 6.53, HBA 4, HBD 0, PSA 25.47, QED 0.31
Compound (SMILES): C=CS(=O)(=O)Nc1ccc(CN/C(S)=N/Cc2ccc(C(C)(C)C)cc2)cc1
InChIKey: BVFXIKJLEMDRMR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro binding affinity for rat TRPV1 expressed in CHO cells using [3H]-RTX
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 417.6, ALogP 4.44, HBA 3, HBD 3, PSA 70.56, QED 0.35
Compound (SMILES): CC(C)(C)c1ccc(CN(O)/C(S)=N/Cc2ccc(NS(C)(=O)=O)cc2Cl)cc1
InChIKey: NSYIRHNOLXPDTQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro inhibition of [3H]RTX binding to rat TRPV1 expressed in CHO cells
Measurement: Ki = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 456.03, ALogP 4.69, HBA 4, HBD 3, PSA 82, QED 0.26
Compound (SMILES): CCOC(=O)CCCCCCCCNC(=O)c1cccc(COc2cc(O)c(C(C)=O)cc2CC)c1
InChIKey: LPPBGIIROPNNRU-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 497.63, ALogP 5.76, HBA 6, HBD 2, PSA 101.93, QED 0.17
Compound (SMILES): CCCCCn1cc(C(=O)Cc2ccccc2OC)c2ccccc21
InChIKey: FFLSJIQJQKDDCM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity to displace [3H]CP-55940 from CB1 receptor of rat brain
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 335.45, ALogP 5.27, HBA 3, HBD 0, PSA 31.23, QED 0.41
Compound (SMILES): CCCN(Cc1c(C(F)(F)F)nc2n(-c3c(C)cc(C)cc3C)c3ccccc3n12)CC(F)(F)F
InChIKey: HPGGUCXZAKJIFQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 496.5, ALogP 7, HBA 4, HBD 0, PSA 25.47, QED 0.27
Compound (SMILES): CCCCCn1c(C)c(C(=O)Cc2ccccc2F)c2ccccc21
InChIKey: SMBDYSPMOWAQKQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity to displace [3H]CP-55940 from CB1 receptor of rat brain
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 337.44, ALogP 5.7, HBA 2, HBD 0, PSA 22, QED 0.4
Compound (SMILES): COCCc1scnc1C(=O)Nc1nccs1
InChIKey: WPVSPWJQNPQZGM-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration against EcMetAP1 enzyme activity
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 269.35, ALogP 2.04, HBA 6, HBD 1, PSA 64.11, QED 0.9
Compound (SMILES): O=C(Nc1nccs1)c1ncsc1CCOCc1ccccc1
InChIKey: YQKMTCHZHHLEQC-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration against EcMetAP1 enzyme activity
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 345.45, ALogP 3.61, HBA 6, HBD 1, PSA 64.11, QED 0.66
Compound (SMILES): CCCN(CCc1ccccc1)Cc1c(C(F)(F)F)nc2n(-c3ccc(C(C)C)cc3Br)c3ccccc3n12
InChIKey: QWHIYMVSPFPNMI-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 597.52, ALogP 8.64, HBA 4, HBD 0, PSA 25.47, QED 0.17
Compound (SMILES): COC(Cc1scnc1C(=O)Nc1nccs1)c1ccccc1
InChIKey: GOKCUAGZJCANPH-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration against EcMetAP1 enzyme activity
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 345.45, ALogP 3.78, HBA 6, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): Cc1c(OCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc2c1ccn2CC(C)(C)C
InChIKey: FGYRNUQINXXIOB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration for stimulation of [35S]GTP-gamma-S, binding to human metabotropic glutamate receptor 2 incubated at 30 degree C for 1 hr
Measurement: EC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 433.56, ALogP 5.41, HBA 6, HBD 1, PSA 77.85, QED 0.36
Compound (SMILES): O=C(NO)c1cccc(NC(=O)c2cccc(COc3ccccc3)n2)n1
InChIKey: PGGFZBMZJLJSEV-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 364.36, ALogP 2.43, HBA 6, HBD 3, PSA 113.44, QED 0.46
Compound (SMILES): O=C(O)C(=O)O.O=S(=O)(c1ccccc1)n1cc(C[C@@H]2CCCN2)c2ccccc21
InChIKey: JZNFNNGWODHPDJ-NTISSMGPSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against h5-HT6 receptor transiently expressed in HEK293 cells
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 340.45, ALogP 3.17, HBA 4, HBD 1, PSA 51.1, QED 0.79
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1)C(=O)O
InChIKey: HJFONKSERLWIGE-DEOSSOPVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Bos taurus
UniProt: O77656
Assay: Inhibitory concentration against MMP-13 of bovine articular cartilage explants
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 492.55, ALogP 4.74, HBA 5, HBD 3, PSA 125.71, QED 0.33
Compound (SMILES): CCn1c(-c2ccc(N)nc2)nc2cnccc21
InChIKey: TUAKXNGZNZAGQZ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibitory concentration exhibited towards MSK-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 239.28, ALogP 2.1, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): CSc1cccc(C/N=C(\S)NCc2ccc(C(C)(C)C)cc2)c1
InChIKey: WYHUXLZANWVNPS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro binding affinity for rat TRPV1 expressed in CHO cells using [3H]-RTX
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 358.58, ALogP 5.28, HBA 2, HBD 2, PSA 24.39, QED 0.33
Compound (SMILES): COc1ccccc1C(Cc1scnc1C(=O)Nc1nccs1)OC
InChIKey: AILNQGROYLAXCK-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration against EcMetAP1 enzyme activity
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 375.48, ALogP 3.79, HBA 7, HBD 1, PSA 73.34, QED 0.68
Compound (SMILES): O=C(c1ccncc1)c1ccc2ccc(/C=C/c3ccc(O)c(O)c3)nc2c1O
InChIKey: MWYLCGMRPWWKMU-ORCRQEGFSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.39, ALogP 4.15, HBA 6, HBD 3, PSA 103.54, QED 0.36
Compound (SMILES): CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)NCOCC(=O)O)n1
InChIKey: JUTLQDHTMCNQBF-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 402.4, ALogP 1.92, HBA 7, HBD 3, PSA 135.05, QED 0.31
Compound (SMILES): Cc1cc(C)c(-n2c3ccccc3n3c(CN(CC4CC4)CC(F)(F)C(F)(F)F)c(C(F)(F)F)nc23)c(C)c1
InChIKey: AUMRIJMIWHTOMW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 558.52, ALogP 7.63, HBA 4, HBD 0, PSA 25.47, QED 0.22
Compound (SMILES): CCCCN(CC)Cc1c(C(F)(F)F)nc2n(-c3c(C)cc(C)cc3C)c3ccccc3n12
InChIKey: KFSCTYKMHWPHES-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1
Measurement: Ki = 704 nM (pChEMBL 6.150000095367432)
Descriptors: MW 456.56, ALogP 6.84, HBA 4, HBD 0, PSA 25.47, QED 0.3
Compound (SMILES): CCCCCn1c(C)c(C(=O)Cc2ccccc2OC)c2ccccc21
InChIKey: HGGHYEFHTTXEIQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity to displace [3H]CP-55940 from CB1 receptor of rat brain
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 349.47, ALogP 5.57, HBA 3, HBD 0, PSA 31.23, QED 0.39
Compound (SMILES): COc1cc(C(=O)NC2CCCN(Cc3ccc4c(c3)OCO4)C2)ccc1C
InChIKey: YCQSRHAKWNYIRA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of binding to MCHR1 of human neuronal IMR32-derived cell-line I3.4.2 (Galpha-16 transfected)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 382.46, ALogP 3.13, HBA 5, HBD 1, PSA 60.03, QED 0.86
Compound (SMILES): CCCCN(Cc1ccccc1)Cc1c(C(F)(F)F)nc2n(-c3c(C)cc(C)cc3C)c3ccccc3n12
InChIKey: QGLIVCVTAZGIAD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1
Measurement: Ki = 7708 nM (pChEMBL 5.110000133514404)
Descriptors: MW 518.63, ALogP 8.02, HBA 4, HBD 0, PSA 25.47, QED 0.21
Compound (SMILES): COc1cc(C(=O)OCCc2scnc2C(=O)Nc2nccs2)cc(OC)c1OC
InChIKey: PPNOXAUXXVUMON-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration against EcMetAP1 enzyme activity
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 449.51, ALogP 3.28, HBA 10, HBD 1, PSA 108.87, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc(C/N=C(\S)NCc2ccc(NS(C)(=O)=O)cc2Cl)cc1
InChIKey: WIYJZLNIOBZPKQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro binding affinity for rat TRPV1 expressed in CHO cells using [3H]-RTX
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 440.03, ALogP 4.58, HBA 3, HBD 3, PSA 70.56, QED 0.35
Compound (SMILES): Cc1cc(C)c(-n2c3ccccc3n3c(CN(CCC(F)(F)F)CC(F)(F)F)c(C(F)(F)F)nc23)c(C)c1
InChIKey: QHFBHSORRLOUHP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1
Measurement: Ki = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 550.47, ALogP 7.54, HBA 4, HBD 0, PSA 25.47, QED 0.23
Compound (SMILES): Cc1cc(C)c(-n2c3ccccc3n3c(CN(CCc4ccccc4)CCc4ccccc4)c(C(F)(F)F)nc23)c(C)c1
InChIKey: NBHPUYIEXXKQAF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1
Measurement: Ki = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 580.7, ALogP 8.51, HBA 4, HBD 0, PSA 25.47, QED 0.17
Compound (SMILES): CC(=O)Nc1ccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)cc2c1
InChIKey: GSLFAMACMHMDQE-SANMLTNESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Bos taurus
UniProt: O77656
Assay: Inhibitory concentration against MMP-13 of bovine articular cartilage explants
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 549.61, ALogP 4.7, HBA 6, HBD 4, PSA 154.81, QED 0.24
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CNCC[C@@H]3c3ccccc3)c2=O)cc1
InChIKey: LQUHPSCNOVBDIJ-UVQZXEQTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP- alpha-MSH binding to human melanocortin 4 receptor expressed in CHO cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 603.19, ALogP 5.88, HBA 7, HBD 2, PSA 85.25, QED 0.24
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CNCC[C@@H]3c3ccc(Cl)cc3)c2=O)cc1
InChIKey: ZXCREDPGYFXGPM-KSMSDSDGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP- alpha-MSH binding to human melanocortin 4 receptor expressed in CHO cells
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 637.63, ALogP 6.53, HBA 7, HBD 2, PSA 85.25, QED 0.21
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CNCC[C@@H]3c3cccc(Cl)c3)c2=O)cc1
InChIKey: CCBVLAPENSMADS-KSMSDSDGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP- alpha-MSH binding to human melanocortin 4 receptor expressed in CHO cells
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 637.63, ALogP 6.53, HBA 7, HBD 2, PSA 85.25, QED 0.21
Compound (SMILES): O=C(Nc1nccs1)c1ncsc1CN1CCCCC1
InChIKey: NKPGGYXDDFGIMV-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration against EcMetAP1 enzyme activity
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 308.43, ALogP 2.84, HBA 6, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): CC(C)(C)c1ccc(C/N=C(\S)NCc2ccc(CNS(C)(=O)=O)cc2)cc1
InChIKey: KZHZSHDNXOWOPQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro binding affinity for rat TRPV1 expressed in CHO cells using [3H]-RTX
Measurement: Ki = 6120 nM (pChEMBL 5.210000038146973)
Descriptors: MW 419.62, ALogP 3.61, HBA 3, HBD 3, PSA 70.56, QED 0.36
Compound (SMILES): CCCCC(C(=O)O)c1csc(NC(=O)c2cccc(COc3ccccc3)n2)n1
InChIKey: QURQLAWKPGUNGM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 6490 nM (pChEMBL 5.190000057220459)
Descriptors: MW 425.51, ALogP 4.73, HBA 6, HBD 2, PSA 101.41, QED 0.49
Compound (SMILES): O=C(Cc1csc(NC(=O)Nc2cccc3ccccc23)n1)NO
InChIKey: ICSGLMFJFZQZIN-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 342.38, ALogP 2.99, HBA 5, HBD 4, PSA 103.35, QED 0.43
Compound (SMILES): O=C(Nc1nc(C(Cc2ccccc2)C(=O)O)cs1)c1cccc(COc2ccccc2)n1
InChIKey: VJRRUVJGDMRGHK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 459.53, ALogP 4.78, HBA 6, HBD 2, PSA 101.41, QED 0.37
Compound (SMILES): O=C(Cc1csc(NC(=O)CCC(=O)c2ccccc2)n1)NO
InChIKey: RMNAGKMZLBNUAQ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 333.37, ALogP 1.79, HBA 6, HBD 3, PSA 108.39, QED 0.41
Compound (SMILES): CN(c1ccc(NC(=O)Nc2c(Cl)cccc2Cl)cc1)c1ccnc(Nc2cccc(CS(C)(=O)=O)c2)n1
InChIKey: NXPQZPWXVHIWGN-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 579.9 nM (pChEMBL 6.239999771118164)
Descriptors: MW 571.49, ALogP 6.48, HBA 7, HBD 3, PSA 116.32, QED 0.22
Compound (SMILES): CCn1c(-c2nccnc2N)nc2cnccc21
InChIKey: SGZHPJLXUXPUIK-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibitory concentration exhibited towards MSK-1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 240.27, ALogP 1.49, HBA 6, HBD 1, PSA 82.51, QED 0.73
Compound (SMILES): CC(CN)n1c(-c2nonc2N)nc2cnccc21
InChIKey: IZJFUCWALHUPEG-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibitory concentration against MSK-1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 259.27, ALogP 0.58, HBA 8, HBD 2, PSA 121.67, QED 0.71
Compound (SMILES): COc1cc(C/N=C(\S)OCc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O
InChIKey: LTNAWFANMYDGNT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro inhibition of [3H]RTX binding to rat TRPV1 expressed in CHO cells
Measurement: Ki = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 436.6, ALogP 4.37, HBA 5, HBD 2, PSA 76.99, QED 0.38
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cc1nnc(-c2ccccc2)o1)C(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: VVDNYBNRSBCUTQ-FGCOXFRFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of 10 lM Cbz-Phe-Arg-AMC binding to human cathepsin K in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 520.63, ALogP 5.04, HBA 7, HBD 2, PSA 123.42, QED 0.3
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cc1nnc(-c2ccccc2)o1)C(C)(C)CC)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: KRBLLEUQYHGADE-IEZKXTBUSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of 10 lM Cbz-Phe-Arg-AMC binding to human cathepsin K in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 548.68, ALogP 5.82, HBA 7, HBD 2, PSA 123.42, QED 0.24
Compound (SMILES): CC(C)(C)c1ccc(C/N=C(\S)NCc2cccc(S(C)(=O)=O)c2)cc1
InChIKey: BZMDOLKGNLTDCV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro binding affinity for rat TRPV1 expressed in CHO cells using [3H]-RTX
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 390.57, ALogP 3.96, HBA 3, HBD 2, PSA 58.53, QED 0.46
Compound (SMILES): CC(C)(C)c1ccc(CN(O)/C(S)=N/Cc2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: MXMYAJGUHMTMNC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro inhibition of [3H]RTX binding to rat TRPV1 expressed in CHO cells
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 421.59, ALogP 4.03, HBA 4, HBD 3, PSA 82, QED 0.28
Compound (SMILES): CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)N(CCCCCCCCC(N)=O)C(C)CC)n1
InChIKey: TVPNHMINTYEHFX-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 525.69, ALogP 5.59, HBA 6, HBD 2, PSA 122.82, QED 0.21
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4c(OCc5ccccc5)cccc4o3)cc2)cc1)C(=O)O
InChIKey: NVNDKOXSOGFACQ-HKBQPEDESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Bos taurus
UniProt: O77656
Assay: Inhibitory concentration against MMP-13 of bovine articular cartilage explants
Measurement: IC50 = 3.45 nM (pChEMBL 8.460000038146973)
Descriptors: MW 598.68, ALogP 6.32, HBA 6, HBD 3, PSA 134.94, QED 0.16
Compound (SMILES): CN(C)CCN(Cc1ccc(-c2ccc(CNCCc3ccccc3)cc2)cc1)C(=O)/C=C/c1ccccc1.O=C(O)C(F)(F)F
InChIKey: YGSBPGMQWWXFLI-GDHRODDYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity towards human 5-hydroxytryptamine receptor 5A expressed in CHO cells using the radioligand [3H]LSD
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 517.72, ALogP 6.29, HBA 3, HBD 1, PSA 35.58, QED 0.17
Compound (SMILES): O=C(/C=C/c1ccccc1)N(Cc1ccc(-c2ccc(CNCCc3ccccc3)cc2)cc1)Cc1cccnc1.O=C(O)C(F)(F)F
InChIKey: LYHQJHWJMJJLAD-GDHRODDYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity towards human 5-hydroxytryptamine receptor 5A expressed in CHO cells using the radioligand [3H]LSD
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 537.71, ALogP 7.32, HBA 3, HBD 1, PSA 45.23, QED 0.13
Compound (SMILES): CC(=O)OCCc1scnc1C(=O)Nc1nccs1
InChIKey: CLTFEEIGMRSMSY-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration against EcMetAP1 enzyme activity
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 297.36, ALogP 1.96, HBA 7, HBD 1, PSA 81.18, QED 0.85
Compound (SMILES): O=C(Nc1nccs1)c1ncsc1CCOC(=O)C1CCCC1
InChIKey: JPSWNFMXBLRSIV-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration against EcMetAP1 enzyme activity
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 351.45, ALogP 3.13, HBA 7, HBD 1, PSA 81.18, QED 0.81
Compound (SMILES): CN(C)CCN(Cc1ccc(-c2ccc(CNCCc3ccccc3)cc2)cc1)S(=O)(=O)/C=C/c1ccccc1.O=C(O)C(F)(F)F
InChIKey: AHFZKVQLXINPHE-LIUXSCBKSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity towards human 5-hydroxytryptamine receptor 5A expressed in CHO cells using the radioligand [3H]LSD
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 553.77, ALogP 6.05, HBA 4, HBD 1, PSA 52.65, QED 0.19
Compound (SMILES): CC(C)(C)c1ccc(C/N=C(\S)OCc2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: PDTVJOZRTUBDJZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro inhibition of [3H]RTX binding to rat TRPV1 expressed in CHO cells
Measurement: Ki = 772 nM (pChEMBL 6.110000133514404)
Descriptors: MW 406.57, ALogP 4.36, HBA 4, HBD 2, PSA 67.76, QED 0.43
Compound (SMILES): CC(C)(C)c1ccc(CO/C(S)=N/Cc2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: QWNIDKSUBWBWIM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro inhibition of [3H]RTX binding to rat TRPV1 expressed in CHO cells
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 406.57, ALogP 4.36, HBA 4, HBD 2, PSA 67.76, QED 0.43
Compound (SMILES): O=C(Cc1csc(NC(=O)C2C=CN(c3ccccc3)c3ccccc32)n1)NO
InChIKey: IZGDUNLRMAOQTD-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 406.47, ALogP 3.58, HBA 6, HBD 3, PSA 94.56, QED 0.44
Compound (SMILES): CCC(=O)OCC(NC(=O)c1cccc(COc2cc(O)c(C(C)=O)cc2CC)n1)C(=O)O
InChIKey: GBSTVPJMHKIEJE-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 6680 nM (pChEMBL 5.170000076293945)
Descriptors: MW 458.47, ALogP 2.27, HBA 8, HBD 3, PSA 152.12, QED 0.34
Compound (SMILES): Cc1c(NC(=O)c2cccc(COc3ccccc3)n2)cccc1C(=O)NO
InChIKey: YQIPMHVLXNHGAS-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 377.4, ALogP 3.34, HBA 5, HBD 3, PSA 100.55, QED 0.45
Compound (SMILES): C[C@H](NC(=O)c1cccnc1Oc1ccccc1)c1ccccc1
InChIKey: VBVRORJVJBTVBX-HNNXBMFYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Negative log of inhibitory concentration determined against c-Jun N-terminal kinase (Activity reported against the isolated JNK-1 enzyme)
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 318.38, ALogP 4.36, HBA 3, HBD 1, PSA 51.22, QED 0.76
Compound (SMILES): O=C1C2=C(SCCS2)C(=O)c2ccccc21
InChIKey: IVQJELKILULDFK-UHFFFAOYSA-N
Target: Protein S100-A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P26447
Assay: Binding affinity to S100A4 (unknown origin) assessed as inhibition of S100A4/myosin-2A interaction using fluorescein-tagged myosin-2A peptide (1908 to 1923 residues) by fluorescence polarization assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 248.33, ALogP 2.76, HBA 4, HBD 0, PSA 34.14, QED 0.71
Compound (SMILES): O=C(Cc1csc(NC(=O)CCCCCc2ccccc2)n1)NO
InChIKey: QJVRFKSBFPGUCA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 347.44, ALogP 2.93, HBA 5, HBD 3, PSA 91.32, QED 0.37
Compound (SMILES): CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)NC(CC(=O)O)C(=O)O)c1
InChIKey: RZSVJMNMQQUWJN-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 8760 nM (pChEMBL 5.059999942779541)
Descriptors: MW 429.43, ALogP 2.39, HBA 6, HBD 4, PSA 150.23, QED 0.42