lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccc(Nc2cc(NC3CCNCC3)nc3ccnn23)cc1Cl
InChIKey: KVMQLIWHVZKJPV-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAP-K2 using KKLNRTLSVA as substrate and [33P]-gamma-ATP after 30 mins by liquid scintillation counter
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 360.82, ALogP 3.43, HBA 6, HBD 3, PSA 66.28, QED 0.66
Compound (SMILES): NC1CCCC(Nc2cc(Nc3ccc(F)c(Cl)c3)n3nccc3n2)C1
InChIKey: JOMIQNQAGMOXQZ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAP-K2 using KKLNRTLSVA as substrate and [33P]-gamma-ATP after 30 mins by liquid scintillation counter
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.85, ALogP 3.95, HBA 6, HBD 3, PSA 80.27, QED 0.64
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](Nc2cc(Nc3ccc(F)c(Cl)c3)n3nccc3n2)CC1
InChIKey: LQQLWOIHCSEMRP-HDJSIYSDSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAP-K2 using KKLNRTLSVA as substrate and [33P]-gamma-ATP after 30 mins by liquid scintillation counter
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.89, ALogP 4.12, HBA 6, HBD 3, PSA 83.35, QED 0.58
Compound (SMILES): CCN(CC)[C@H]1CC[C@H](Nc2cc(Nc3ccc(F)c(Cl)c3)n3nccc3n2)CC1
InChIKey: OLSYNVUMGPILJG-JCNLHEQBSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAP-K2 using KKLNRTLSVA as substrate and [33P]-gamma-ATP after 30 mins by liquid scintillation counter
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.96, ALogP 5.33, HBA 6, HBD 2, PSA 57.49, QED 0.53
Compound (SMILES): CCN[C@H]1CC[C@H](Nc2cc(Nc3ccc(F)c(Cl)c3)n3nccc3n2)CC1
InChIKey: KECJUZXONYNDMK-HDJSIYSDSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAP-K2 using KKLNRTLSVA as substrate and [33P]-gamma-ATP after 30 mins by liquid scintillation counter
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 402.91, ALogP 4.6, HBA 6, HBD 3, PSA 66.28, QED 0.56
Compound (SMILES): Fc1ccc(Nc2cc(NC3CCCCC3)nc3ccnn23)cc1Cl
InChIKey: BLECGOGNNZTYRZ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAP-K2 using KKLNRTLSVA as substrate and [33P]-gamma-ATP after 30 mins by liquid scintillation counter
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.84, ALogP 5.01, HBA 5, HBD 2, PSA 54.25, QED 0.69
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc3ccnn3c(Nc3ccc(F)c(Cl)c3)c2-c2ccccc2)CC1
InChIKey: DVBJHZDVRNGXLE-QAQDUYKDSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 after 60 mins using [33P]-gamma-ATP by liquid scintillation counter
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 450.95, ALogP 5.61, HBA 6, HBD 3, PSA 80.27, QED 0.37
Compound (SMILES): CCCc1c(N[C@H]2CC[C@H](N)CC2)nc2ccnn2c1Nc1ccc(F)c(Cl)c1
InChIKey: VOEASXDMGAGUCL-HDJSIYSDSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 after 60 mins using [33P]-gamma-ATP by liquid scintillation counter
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 416.93, ALogP 4.9, HBA 6, HBD 3, PSA 80.27, QED 0.53
Compound (SMILES): CCc1c(N[C@H]2CC[C@H](N)CC2)nc2ccnn2c1Nc1ccc(F)c(Cl)c1
InChIKey: KCTYPUKDSRNILF-JOCQHMNTSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 after 60 mins using [33P]-gamma-ATP by liquid scintillation counter
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 402.91, ALogP 4.51, HBA 6, HBD 3, PSA 80.27, QED 0.58
Compound (SMILES): Cc1c(N[C@H]2CC[C@H](N)CC2)nc2ccnn2c1Nc1ccc(F)c(Cl)c1
InChIKey: RVONHYLJCYPGQH-JOCQHMNTSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 after 60 mins using [33P]-gamma-ATP by liquid scintillation counter
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 388.88, ALogP 4.26, HBA 6, HBD 3, PSA 80.27, QED 0.62
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Nc3ccc(F)c(Cl)c3)n3ncc(Br)c3n2)CC1
InChIKey: CYNLHOIMJSFAKV-XYPYZODXSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 after 60 mins using [33P]-gamma-ATP by liquid scintillation counter
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 453.75, ALogP 4.71, HBA 6, HBD 3, PSA 80.27, QED 0.53
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Nc3ccc(F)c(Cl)c3)n3ncc(Cl)c3n2)CC1
InChIKey: AOSKHAXBGHJEBD-XYPYZODXSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 after 60 mins using [33P]-gamma-ATP by liquid scintillation counter
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 409.3, ALogP 4.6, HBA 6, HBD 3, PSA 80.27, QED 0.59
Compound (SMILES): N#Cc1cnn2c(Nc3ccc(F)c(Cl)c3)cc(N[C@H]3CC[C@H](N)CC3)nc12
InChIKey: NYDFVFWQQZXRJN-JOCQHMNTSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 after 60 mins using [33P]-gamma-ATP by liquid scintillation counter
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 399.86, ALogP 3.82, HBA 7, HBD 3, PSA 104.06, QED 0.62
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Nc3ccc(F)c(Cl)c3)n3nccc3n2)CC1
InChIKey: ZDXQLMBSNKHXCJ-HAQNSBGRSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Competitive inhibition of MAPKAP-K2 using KKLNRTLSVA as substrate and [33P]-gamma-ATP by Lineweaver-Burke plot analysis
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 374.85, ALogP 3.95, HBA 6, HBD 3, PSA 80.27, QED 0.64
Compound (SMILES): CCCC1CC(=O)c2cc(Cl)cc(Br)c2O1
InChIKey: PLMKQLJYZZAIHG-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant GST-tagged SIRT2 preincubated for 5 mins measured after 1 hr by Fluor de Lys-based fluorescence assay
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 303.58, ALogP 4.24, HBA 2, HBD 0, PSA 26.3, QED 0.82
Compound (SMILES): O=C1CC(CCc2ccccc2)Oc2c(Br)cc(Cl)cc21
InChIKey: HLRDZMIXYBBHQS-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant GST-tagged SIRT2 preincubated for 5 mins measured after 1 hr by Fluor de Lys-based fluorescence assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 365.65, ALogP 5.07, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): CCCCCc1cc(=O)c2cc(Cl)cc(Br)c2o1
InChIKey: NAJTZJVCNOGULD-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant GST-tagged SIRT2 preincubated for 5 mins measured after 1 hr by Fluor de Lys-based fluorescence assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 329.62, ALogP 4.94, HBA 2, HBD 0, PSA 30.21, QED 0.74
Compound (SMILES): CCCCCC1CC(=O)c2cc(Cl)cc(Br)c2O1
InChIKey: OWGWQXYERIAGRG-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant GST-tagged SIRT2 preincubated for 5 mins measured after 1 hr by Fluor de Lys-based fluorescence assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 331.64, ALogP 5.02, HBA 2, HBD 0, PSA 26.3, QED 0.72
Compound (SMILES): CCCCC[C@@H]1CC(=O)c2cc(Cl)cc(Br)c2O1
InChIKey: OWGWQXYERIAGRG-SNVBAGLBSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant GST-tagged SIRT2 preincubated for 5 mins measured after 1 hr by Fluor de Lys-based fluorescence assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 331.64, ALogP 5.02, HBA 2, HBD 0, PSA 26.3, QED 0.72
Compound (SMILES): CCCCC[C@H]1CC(=O)c2cc(Cl)cc(Br)c2O1
InChIKey: OWGWQXYERIAGRG-JTQLQIEISA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant GST-tagged SIRT2 preincubated for 5 mins measured after 1 hr by Fluor de Lys-based fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 331.64, ALogP 5.02, HBA 2, HBD 0, PSA 26.3, QED 0.72
Compound (SMILES): CCCCCC1CC(=O)c2cc(Br)cc(Br)c2O1
InChIKey: RQNQNBFICWKDSG-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant GST-tagged SIRT2 preincubated for 5 mins measured after 1 hr by Fluor de Lys-based fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 376.09, ALogP 5.13, HBA 2, HBD 0, PSA 26.3, QED 0.68
Compound (SMILES): CCCCCC1CC(=O)c2cc(C)cc(C)c2O1
InChIKey: XNWNNJJODJLOIU-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant GST-tagged SIRT2 preincubated for 5 mins measured after 1 hr by Fluor de Lys-based fluorescence assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 246.35, ALogP 4.22, HBA 2, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): CCCCCCCCC[C@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: PMSTUSHNMMAWCI-UXXRCYHCSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Mus musculus
UniProt: P70699
Assay: Enzyme Activity Assay: Cells were washed two times with 200 μL dPBS followed by the addition of 70 μL of substrate (2.11 mM 3 mM 4-MU-α-D-glu) in citrate-phosphate buffer (30 mM sodium citrate, 40 mM sodium phosphate dibasic, pH 4.0), and 2.5% DMSO to rows 1-12. Following incubation at 37° C. with 5% CO2 for about 3 h, 70 μL of stop buffer (0.4 M glycine pH 10.8) was added to rows 1-12. The plate was read in a Victor2 multilabel counter-Wallac fluorescent plate reader and the fluorescence at F460 nm was determined b at an excitation of 355 nm and emission of 460 nm using 1 second read time per well. Enzyme activity per μg of protein in the supernatant was calculated from the amount of fluorescence emitted, which is directly proportional to the amount of substrate hydrolyzed, and hence, the amount of Gaa activity in the lysate.
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 289.42, ALogP 0.54, HBA 5, HBD 5, PSA 92.95, QED 0.4
Compound (SMILES): OCCCCCCCCCCCCCCCCSC1=N[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O1
InChIKey: VGMIDHGCFLZJGW-BDHVOXNPSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of beta-glucocerebrosidase in human fibroblast lysate using 4-methylumbelliferyl beta-D-glycopyranoside as substrate by fluorimetric analysis
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 461.67, ALogP 3.37, HBA 8, HBD 4, PSA 111.74, QED 0.25
Compound (SMILES): COc1cccc2c1C(C(=O)NCc1ccc(OC(F)(F)F)cc1)N(CCc1ccccn1)C2=O
InChIKey: XMLGSGMGTMYMQE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in CHOK1 cells by IonWorks HT assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 485.46, ALogP 4.04, HBA 5, HBD 1, PSA 80.76, QED 0.52
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2c(O)cccc2C(=O)N1CCc1ccccn1
InChIKey: VIYGRMYFKBEEHI-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 alpha subunit expressed in CHOK1 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 471.44, ALogP 3.74, HBA 5, HBD 2, PSA 91.76, QED 0.55
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2cccc(F)c2C(=O)N1CCc1ccccn1
InChIKey: KQCXJCSQTNKAHQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in CHOK1 cells by IonWorks HT assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 473.43, ALogP 4.18, HBA 4, HBD 1, PSA 71.53, QED 0.52
Compound (SMILES): COc1cccc2c1C(=O)N(CCc1ccccn1)C2C(=O)NCc1ccc(OC(F)(F)F)cc1
InChIKey: DNOVKLUWPXHIRA-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 alpha subunit expressed in CHOK1 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 485.46, ALogP 4.04, HBA 5, HBD 1, PSA 80.76, QED 0.52
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2cccc(O)c2C(=O)N1CCc1ccccn1
InChIKey: NEGUYMSGZYTTPG-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 alpha subunit expressed in CHOK1 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 471.44, ALogP 3.74, HBA 5, HBD 2, PSA 91.76, QED 0.55
Compound (SMILES): O=C(NCc1cccc(OC(F)(F)F)c1)C1c2ccccc2C(=O)N1CCc1ncc(F)cn1
InChIKey: FLMWTINNGMAPSE-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human NaV1.2 alpha subunit expressed in CHOK1 cells at -65 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 474.41, ALogP 3.57, HBA 5, HBD 1, PSA 84.42, QED 0.53
Compound (SMILES): O=C(NCc1ccc(F)c(OC(F)(F)F)c1)C1c2ccccc2C(=O)N1CCc1ncc(F)cn1
InChIKey: FRIPQARTFVEBSI-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 alpha subunit expressed in CHOK1 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 492.4, ALogP 3.71, HBA 5, HBD 1, PSA 84.42, QED 0.51
Compound (SMILES): O=C(NCc1ccc(F)c(C(F)(F)F)c1)C1c2ccccc2C(=O)N1CCc1ncc(F)cn1
InChIKey: MDNRLFQBJXDLAO-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human NaV1.2 alpha subunit expressed in CHOK1 cells at -65 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 476.4, ALogP 3.83, HBA 4, HBD 1, PSA 75.19, QED 0.55
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2cccc(O)c2C(=O)N1CCc1ncc(F)cn1
InChIKey: LPQIVQULTGLWTO-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 alpha subunit expressed in CHOK1 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.41, ALogP 3.28, HBA 6, HBD 2, PSA 104.65, QED 0.49
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCc1ccncc1
InChIKey: QMUDOESFACZEJE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in CHOK1 cells by IonWorks HT assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 455.44, ALogP 4.04, HBA 4, HBD 1, PSA 71.53, QED 0.58
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCc1ccc(F)cn1
InChIKey: BTTKDIOGEICZEV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in CHOK1 cells by IonWorks HT assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 473.43, ALogP 4.18, HBA 4, HBD 1, PSA 71.53, QED 0.52
Compound (SMILES): CC[C@H](C(=O)Nc1ccccc1N1CCCC1)c1ccccc1
InChIKey: FROGGFONBYACJB-KRWDZBQOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 308.42, ALogP 4.42, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CC(C(=O)Nc1ccccc1N1CCCC1)c1ccccc1
InChIKey: HXJLYJPYNFLZNF-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Antagonist activity at KCNQ2 expressed in CHO cells incubated for 3 mins by automated patch clamp assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 294.4, ALogP 4.03, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): O=C(Nc1ccccc1N1CCCC1)C(F)c1ccccc1
InChIKey: NJKREBVBBUCBFR-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Agonist activity at KCNQ2 expressed in CHO cells incubated for 3 mins by automated patch clamp assay
Measurement: EC50 = 990 nM (pChEMBL 6)
Descriptors: MW 298.36, ALogP 3.94, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): O=C(Nc1ccccc1N1CCCC1)C(c1ccccc1)C1CC1
InChIKey: RBQJGPMCONTPRW-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Antagonist activity at KCNQ2 expressed in CHO cells incubated for 3 mins by automated patch clamp assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 320.44, ALogP 4.42, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): CC(C)CC(C(=O)Nc1ccccc1N1CCCC1)c1ccccc1
InChIKey: DLHMPCIOGCSHER-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Antagonist activity at KCNQ2 expressed in CHO cells incubated for 3 mins by automated patch clamp assay
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 336.48, ALogP 5.06, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): CCCC(C(=O)Nc1ccccc1N1CCCC1)c1ccccc1
InChIKey: XQARSWYUQJPNEA-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Antagonist activity at KCNQ2 expressed in CHO cells incubated for 3 mins by automated patch clamp assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 322.45, ALogP 4.81, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): O=C(Nc1ccccc1N1CCCC1)C1CCc2ccccc21
InChIKey: LKIWGLUBXBLLDF-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Antagonist activity at KCNQ2 expressed in CHO cells incubated for 3 mins by automated patch clamp assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 306.41, ALogP 3.96, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): O=C(Nc1ccccc1N1CCCC1)C1(c2ccccc2)CC1
InChIKey: LJINOKRUZYKHHT-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Antagonist activity at KCNQ2 expressed in CHO cells incubated for 3 mins by automated patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 306.41, ALogP 3.96, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CC(C)(C(=O)Nc1ccccc1N1CCCC1)c1ccccc1
InChIKey: VNNYBLRNBZUSOJ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Antagonist activity at KCNQ2 expressed in CHO cells incubated for 3 mins by automated patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.42, ALogP 4.2, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): O=C(Nc1ccccc1N1CCCC1)C1CCOc2ccccc21
InChIKey: ZXIFWITXVQJGGJ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Antagonist activity at KCNQ2 expressed in CHO cells incubated for 3 mins by automated patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 322.41, ALogP 3.79, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): CCC(C(=O)N(C)c1ccccc1N1CCCC1)c1ccccc1
InChIKey: DBGSIAZBMIAOQV-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Antagonist activity at KCNQ2 expressed in CHO cells incubated for 3 mins by automated patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 322.45, ALogP 4.44, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CCC(C(=O)Nc1ccccc1N1CCCC1)c1ccc(OC)c(OC)c1
InChIKey: JEGMZSGOJYGENU-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Antagonist activity at KCNQ2 expressed in CHO cells incubated for 3 mins by automated patch clamp assay
Measurement: IC50 = 20230 nM (pChEMBL 4.690000057220459)
Descriptors: MW 368.48, ALogP 4.44, HBA 4, HBD 1, PSA 50.8, QED 0.79
Compound (SMILES): CCC(C(=O)Nc1ccccc1N1CCCC1)c1ccc(F)c(F)c1
InChIKey: VCUUZUNHOYTRDJ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Antagonist activity at KCNQ2 expressed in CHO cells incubated for 3 mins by automated patch clamp assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 344.4, ALogP 4.7, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): O=C(Cc1ccc(F)c(F)c1)Nc1ccccc1N1CCCC1
InChIKey: VCFABBVOFIVCLH-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Agonist activity at KCNQ2 expressed in CHO cells incubated for 3 mins by automated patch clamp assay
Measurement: EC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 316.35, ALogP 3.75, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CCC(C(=O)Nc1ccccc1N1CCCC1)c1cccc(F)c1
InChIKey: ZSPIFWDDMSPGJN-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Antagonist activity at KCNQ2 expressed in CHO cells incubated for 3 mins by automated patch clamp assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 326.42, ALogP 4.56, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(Cc1cccc(F)c1)Nc1ccccc1N1CCCC1
InChIKey: TXDQOSIYVIHIPR-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Agonist activity at KCNQ2 expressed in CHO cells incubated for 3 mins by automated patch clamp assay
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 298.36, ALogP 3.61, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CCC(C(=O)Nc1ccccc1N1CCCC1)c1cccc(C)c1
InChIKey: JUTYJORVBWXGJA-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Antagonist activity at KCNQ2 expressed in CHO cells incubated for 3 mins by automated patch clamp assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 322.45, ALogP 4.73, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): Cc1cccc(CC(=O)Nc2ccccc2N2CCCC2)c1
InChIKey: KUGLTQYOVYATOE-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Agonist activity at KCNQ2 expressed in CHO cells incubated for 3 mins by automated patch clamp assay
Measurement: EC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 294.4, ALogP 3.78, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CCC(C(=O)Nc1ccccc1N1CCCC1)c1ccc(F)cc1
InChIKey: VOVAHPPWWWNFAZ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Antagonist activity at KCNQ2 expressed in CHO cells incubated for 3 mins by automated patch clamp assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 326.42, ALogP 4.56, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): CCC(C(=O)Nc1ccccc1N1CCCC1)c1ccc(Cl)c(Cl)c1
InChIKey: JTFHRROLCDITAW-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Antagonist activity at KCNQ2 expressed in CHO cells incubated for 3 mins by automated patch clamp assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 377.31, ALogP 5.73, HBA 2, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): CC(C)[C@H](NC(=O)NNC(=O)NNC(=O)CCCOc1ccc2ccc(OCCCC(=O)NNC(=O)NNC(=O)N[C@H](C(N)=O)C(C)C)cc2c1)C(N)=O
InChIKey: XKOWLEDMISAXGG-UIOOFZCWSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease dimerization expressed in Escherichia coli Rosetta(DE3) using DABCYL-gamma-abu-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-EDANS as substrate by Zhang-Poorman kinetic analysis
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 760.81, ALogP -0.73, HBA 10, HBD 12, PSA 327.36, QED 0.08
Compound (SMILES): CCCCNc1nc(NCc2csc(-c3cccs3)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2cccc(Cl)c2)n1
InChIKey: FOBXXPHCATYEQV-HXUWFJFHSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 619.24, ALogP 5.48, HBA 11, HBD 3, PSA 125.03, QED 0.17
Compound (SMILES): CCCCNc1nc(NCc2csc(-c3cccs3)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(C)c(C)c2)n1
InChIKey: KBOAFLWJZWAUKP-JOCHJYFZSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 612.85, ALogP 5.44, HBA 11, HBD 3, PSA 125.03, QED 0.17
Compound (SMILES): CCCCNc1nc(NCc2csc(-c3cccs3)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(-c3ccccc3)cc2)n1
InChIKey: SAJJCGNIFDWLKU-AREMUKBSSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 660.9, ALogP 6.5, HBA 11, HBD 3, PSA 125.03, QED 0.11
Compound (SMILES): CCCCNc1nc(NCc2csc(-c3cccs3)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: GJBZHFOJZXBJSP-HXUWFJFHSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 662.89, ALogP 4.23, HBA 13, HBD 3, PSA 159.17, QED 0.17
Compound (SMILES): CCCCNc1nc(NCc2csc(-c3cccs3)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(C#N)cc2)n1
InChIKey: ADOJFDCNMBNVHP-OAQYLSRUSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 609.81, ALogP 4.7, HBA 12, HBD 3, PSA 148.82, QED 0.18
Compound (SMILES): CCCCNc1nc(NCc2csc(-c3cccs3)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2cccc(C#N)c2)n1
InChIKey: QLUNCPMUCIYQMT-OAQYLSRUSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 609.81, ALogP 4.7, HBA 12, HBD 3, PSA 148.82, QED 0.18
Compound (SMILES): CCCCNc1nc(NCc2csc(-c3cccs3)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(F)cc2)n1
InChIKey: LXTPSMTVXBLLLX-HXUWFJFHSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 602.79, ALogP 4.97, HBA 11, HBD 3, PSA 125.03, QED 0.18
Compound (SMILES): CCCCNc1nc(NCc2csc(-c3cccs3)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2cccc(O)c2)n1
InChIKey: ZIMCEFLDYTZAEU-LJQANCHMSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 600.8, ALogP 4.53, HBA 12, HBD 4, PSA 145.26, QED 0.16
Compound (SMILES): CCCCNc1nc(NCc2csc(-c3cccs3)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(O)cc2)n1
InChIKey: UNRIQSYPMLOPEU-LJQANCHMSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 600.8, ALogP 4.53, HBA 12, HBD 4, PSA 145.26, QED 0.16
Compound (SMILES): C=CCCNc1nc(NCc2csc(C)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)n1
InChIKey: HHJXHPGHWQBYAU-LJQANCHMSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 582.68, ALogP 4.2, HBA 10, HBD 3, PSA 125.03, QED 0.21
Compound (SMILES): C=CCCNc1nc(NCc2ccccc2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)n1
InChIKey: ANPQGEBKVXKBPJ-OAQYLSRUSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 561.63, ALogP 4.44, HBA 8, HBD 3, PSA 112.14, QED 0.22
Compound (SMILES): CCCCNc1nc(NCc2ccsc2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(CCC)cc2)n1
InChIKey: BWAXNNRLRMIGJZ-JOCHJYFZSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 543.76, ALogP 4.66, HBA 9, HBD 3, PSA 112.14, QED 0.25
Compound (SMILES): CCCCNc1nc(NCc2cc(C)cs2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(CCC)cc2)n1
InChIKey: NULXKLLBDKLYTL-JOCHJYFZSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 557.79, ALogP 4.97, HBA 9, HBD 3, PSA 112.14, QED 0.24
Compound (SMILES): CCCCNc1nc(NCc2cc(C#N)cs2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(CCC)cc2)n1
InChIKey: PIQMOJPUPKMVLE-JOCHJYFZSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 568.77, ALogP 4.53, HBA 10, HBD 3, PSA 135.93, QED 0.24
Compound (SMILES): CCCCNc1nc(NCc2cccc(C)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(CCC)cc2)n1
InChIKey: RISSVAOTOJMTKY-XMMPIXPASA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 552.75, ALogP 4.3, HBA 9, HBD 3, PSA 125.03, QED 0.25
Compound (SMILES): CCCCNc1nc(NCc2cccc(C)c2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(CCC)cc2)n1
InChIKey: YTWFUMIEHKSPPN-RUZDIDTESA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 551.76, ALogP 4.9, HBA 8, HBD 3, PSA 112.14, QED 0.24
Compound (SMILES): CCCNc1nc(NCc2cn(C)cn2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(CCC)cc2)n1
InChIKey: RNVLUWRPULKASN-OAQYLSRUSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHI8
Assay: Inhibition of ADAMTS-1 using FAM (5-carbosyfluorescein)-AE*LQGRPISIAK substrate after 2 hrs
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 527.7, ALogP 2.94, HBA 10, HBD 3, PSA 129.96, QED 0.31
Compound (SMILES): CCCCNc1nc(NCc2ccc(CCCC)cc2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(CCC)cc2)n1
InChIKey: JZCLNDMGTJCDOY-MUUNZHRXSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 593.84, ALogP 5.94, HBA 8, HBD 3, PSA 112.14, QED 0.17
Compound (SMILES): CCCCNc1nc(NC2CCCC2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(CCC)cc2)n1
InChIKey: LVAUREZRKLTFCJ-JOCHJYFZSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.73, ALogP 4.34, HBA 8, HBD 3, PSA 112.14, QED 0.34
Compound (SMILES): CCCCNc1nc(NCC2CC2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(CCC)cc2)n1
InChIKey: TZDMNXDMLMJLOS-OAQYLSRUSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 501.7, ALogP 3.81, HBA 8, HBD 3, PSA 112.14, QED 0.34
Compound (SMILES): CCCCNc1nc(NC(C)C)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(CCC)cc2)n1
InChIKey: KDSPWSIGYJMQHJ-HXUWFJFHSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 489.69, ALogP 3.8, HBA 8, HBD 3, PSA 112.14, QED 0.36
Compound (SMILES): C=CCCNc1nc(NCc2csc(-c3ccccc3)n2)nc(N2CCC[C@H]2CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)n1
InChIKey: QLNGYBUVQAEFAW-QHCPKHFHSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 644.75, ALogP 5.56, HBA 10, HBD 3, PSA 125.03, QED 0.13
Compound (SMILES): C=CCCNc1nc(NCc2csc(-c3ccccc3)n2)nc(N2CC[C@H](CNS(=O)(=O)c3ccc(C(F)(F)F)cc3)C2)n1
InChIKey: OIOCJEVFUHZDDA-HXUWFJFHSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 644.75, ALogP 5.42, HBA 10, HBD 3, PSA 125.03, QED 0.13
Compound (SMILES): C=CCCNc1nc(NCc2csc(-c3ccccc3)n2)nc(N2CC[C@@H](CNS(=O)(=O)c3ccc(C(F)(F)F)cc3)C2)n1
InChIKey: OIOCJEVFUHZDDA-FQEVSTJZSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 644.75, ALogP 5.42, HBA 10, HBD 3, PSA 125.03, QED 0.13
Compound (SMILES): C=CCCNc1nc(NCc2csc(-c3ccccc3)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2cccc(C(F)(F)F)c2)n1
InChIKey: BILOWFMKIXWQRH-HSZRJFAPSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 644.75, ALogP 5.56, HBA 10, HBD 3, PSA 125.03, QED 0.13
Compound (SMILES): O=S(=O)(NC[C@H]1CCCN1c1nc(NCc2csc(-c3cccs3)n2)nc(NCC2CC2)n1)c1ccc(C(F)(F)F)cc1
InChIKey: GCCWHTUOVSYXKT-HXUWFJFHSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 650.78, ALogP 5.46, HBA 11, HBD 3, PSA 125.03, QED 0.18
Compound (SMILES): CNc1nc(NCc2csc(-c3cccs3)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)n1
InChIKey: JXOCXHNCIIKFLE-QGZVFWFLSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 610.71, ALogP 4.68, HBA 11, HBD 3, PSA 125.03, QED 0.23
Compound (SMILES): O=S(=O)(NC[C@H]1CCCN1c1nc(O)nc(NCc2csc(-c3cccs3)n2)n1)c1ccc(C(F)(F)F)cc1
InChIKey: HJGODYOTPYMTKN-MRXNPFEDSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 597.67, ALogP 4.34, HBA 11, HBD 3, PSA 133.23, QED 0.26
Compound (SMILES): O=S(=O)(NC[C@H]1CCCN1c1ncnc(NCc2csc(-c3cccs3)n2)n1)c1ccc(C(F)(F)F)cc1
InChIKey: BWCYOFVECTXJOZ-QGZVFWFLSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 581.67, ALogP 4.63, HBA 10, HBD 2, PSA 113, QED 0.29
Compound (SMILES): CCCNc1nc(NCc2csc(-c3ccccc3)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(CCC)cc2)n1
InChIKey: NKFPLXBNRVEXKC-RUZDIDTESA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 606.82, ALogP 5.33, HBA 10, HBD 3, PSA 125.03, QED 0.17
Compound (SMILES): CCCc1ccc(S(=O)(=O)NC[C@H]2CCCN2c2nc(NCc3csc(-c4ccccc4)n3)nc(N(C)CCC)n2)cc1
InChIKey: JRHIVNLGKRZILO-AREMUKBSSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 620.85, ALogP 5.35, HBA 10, HBD 2, PSA 116.24, QED 0.19
Compound (SMILES): CCCc1ccc(S(=O)(=O)NC[C@H]2CCCN2c2nc(NCc3csc(-c4ccccc4)n3)nc(NCC(C)C)n2)cc1
InChIKey: IVGBIFJBPJZBSB-AREMUKBSSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 620.85, ALogP 5.57, HBA 10, HBD 3, PSA 125.03, QED 0.17
Compound (SMILES): CCCc1ccc(S(=O)(=O)NC[C@H]2CCCN2c2nc(NCCC3CC3)nc(NCc3csc(-c4ccccc4)n3)n2)cc1
InChIKey: KEDJTYJBSLCPJW-HHHXNRCGSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 632.86, ALogP 5.72, HBA 10, HBD 3, PSA 125.03, QED 0.15
Compound (SMILES): CCCc1ccc(S(=O)(=O)NC[C@H]2CCCN2c2nc(NCc3csc(-c4ccccc4)n3)nc(NC3CC3)n2)cc1
InChIKey: URLQNGAYIHTGNE-RUZDIDTESA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHI8
Assay: Inhibition of ADAMTS-1 using FAM (5-carbosyfluorescein)-AE*LQGRPISIAK substrate after 2 hrs
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 604.81, ALogP 5.08, HBA 10, HBD 3, PSA 125.03, QED 0.19
Compound (SMILES): CCCc1ccc(S(=O)(=O)NC[C@H]2CCCN2c2nc(NCc3csc(-c4ccccc4)n3)nc(NC3CCCC3)n2)cc1
InChIKey: WGJMFQOEJWHTQY-HHHXNRCGSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 632.86, ALogP 5.86, HBA 10, HBD 3, PSA 125.03, QED 0.17
Compound (SMILES): CCCc1ccc(S(=O)(=O)NC[C@H]2CCCN2c2nc(NCCC#N)nc(NCc3csc(-c4ccccc4)n3)n2)cc1
InChIKey: LBWXQSGZOWXNEF-RUZDIDTESA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHI8
Assay: Inhibition of ADAMTS-1 using FAM (5-carbosyfluorescein)-AE*LQGRPISIAK substrate after 2 hrs
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 617.81, ALogP 4.83, HBA 11, HBD 3, PSA 148.82, QED 0.17
Compound (SMILES): CCCc1ccc(S(=O)(=O)NC[C@H]2CCCN2c2nc(NCCO)nc(NCc3csc(-c4ccccc4)n3)n2)cc1
InChIKey: KXTJCVAXKHHIAZ-XMMPIXPASA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 608.79, ALogP 3.91, HBA 11, HBD 4, PSA 145.26, QED 0.17
Compound (SMILES): CCCc1ccc(S(=O)(=O)NC[C@H]2CCCN2c2nc(NCCOC)nc(NCc3csc(-c4ccccc4)n3)n2)cc1
InChIKey: QCSVTUWGHTXJAB-RUZDIDTESA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 622.82, ALogP 4.57, HBA 11, HBD 3, PSA 134.26, QED 0.16
Compound (SMILES): CCCc1ccc(S(=O)(=O)NC[C@H]2CCCN2c2nc(NCc3csc(-c4ccccc4)n3)nc(NCC3CCOCC3)n2)cc1
InChIKey: FGSTZZQAEPJJMJ-MUUNZHRXSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 662.89, ALogP 5.35, HBA 11, HBD 3, PSA 134.26, QED 0.16
Compound (SMILES): C=CCCNc1nc(NCc2csc(-c3ccccc3)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)n1
InChIKey: QLNGYBUVQAEFAW-HSZRJFAPSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 644.75, ALogP 5.56, HBA 10, HBD 3, PSA 125.03, QED 0.13
Compound (SMILES): C=CCCNc1nc(NCc2ccc(-c3ccccc3)cc2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)n1
InChIKey: KHYAXJCSHDPQLC-HHHXNRCGSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 637.73, ALogP 6.1, HBA 8, HBD 3, PSA 112.14, QED 0.12
Compound (SMILES): C=CCCNc1nc(NCc2cccc(-c3ccccc3)c2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)n1
InChIKey: RPWHHNUENZGVPT-HHHXNRCGSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 637.73, ALogP 6.1, HBA 8, HBD 3, PSA 112.14, QED 0.12
Compound (SMILES): C=CCCNc1nc(NCc2csc(-c3cccs3)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)n1
InChIKey: ZDDSIQGYVHATQX-HXUWFJFHSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHI8
Assay: Inhibition of ADAMTS-1 using FAM (5-carbosyfluorescein)-AE*LQGRPISIAK substrate after 2 hrs
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 650.78, ALogP 5.62, HBA 11, HBD 3, PSA 125.03, QED 0.12
Compound (SMILES): C=CCCNc1nc(NCc2csc(-c3cccs3)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(CCC)cc2)n1
InChIKey: IIXODPXDUIIVAF-HSZRJFAPSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHI8
Assay: Inhibition of ADAMTS-1 using FAM (5-carbosyfluorescein)-AE*LQGRPISIAK substrate after 2 hrs
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 624.86, ALogP 5.56, HBA 11, HBD 3, PSA 125.03, QED 0.12
Compound (SMILES): C=CCCNc1nc(NCc2csc(-c3cccs3)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc3ccccc3c2)n1
InChIKey: MZFVSYXTBIQFNO-XMMPIXPASA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHI8
Assay: Inhibition of ADAMTS-1 using FAM (5-carbosyfluorescein)-AE*LQGRPISIAK substrate after 2 hrs
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 632.84, ALogP 5.76, HBA 11, HBD 3, PSA 125.03, QED 0.11