lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1ccc(CNC(=O)N(O)Cc2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: KNFXXOOFCBTYHO-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 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 405.52, ALogP 3.46, HBA 4, HBD 3, PSA 98.74, QED 0.51
Compound (SMILES): CN(C)CCN(Cc1ccc(-c2ccc(CNCCc3ccccc3)cn2)cc1)C(=O)/C=C/c1ccccc1
InChIKey: ZIXGJRMFMSBLQY-CAPFRKAQSA-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 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 518.71, ALogP 5.68, HBA 4, HBD 1, PSA 48.47, QED 0.18
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cc1nnc(-c2ccccc2)o1)C(C)(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: OOESIBLDEWSAMK-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 534.66, ALogP 5.43, HBA 7, HBD 2, PSA 123.42, QED 0.3
Compound (SMILES): O=C(Cc1csc(NC(=O)c2cnc3ccccc3n2)n1)NO
InChIKey: AQPSVCZCLZRDIW-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 329.34, ALogP 1.39, HBA 7, HBD 3, PSA 117.1, QED 0.49
Compound (SMILES): CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)NC(CC(=O)O)C(=O)O)n1
InChIKey: FRWZKRLEMTXUMX-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 430.41, ALogP 1.79, HBA 7, HBD 4, PSA 163.12, QED 0.41
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2o1
InChIKey: TZFWDZFKRBELIQ-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 169.57, ALogP 1.77, HBA 2, HBD 1, PSA 46, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OCC(=O)O)cc1)NC(=O)C(CNC(=O)OCc1ccccc1)CNC(=O)OCc1ccccc1)C(N)=O
InChIKey: TWLUQWINUCUWAC-CONSDPRKSA-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 719.79, ALogP 2.66, HBA 9, HBD 6, PSA 224.48, QED 0.1
Compound (SMILES): O=C(NCCN1CCOCC1)N1CCc2cc(S(=O)(=O)N3C[C@H](c4ccccc4)NC3=O)ccc21
InChIKey: GSEUYCFBUGHNEF-OAQYLSRUSA-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 499.59, ALogP 1.55, HBA 6, HBD 2, PSA 111.29, QED 0.62
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cc1nnc(-c2ccc(F)cc2)o1)C(C)(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: YTRZAWRAPFBEQT-VEXUSMLFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 0.3715 nM (pChEMBL 9.430000305175781)
Descriptors: MW 552.65, ALogP 5.56, HBA 7, HBD 2, PSA 123.42, QED 0.28
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cc1nnc(-c2ccc(C(F)(F)F)cc2)o1)C(C)(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: VZYZUCSJVPOQDE-VEXUSMLFSA-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 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 602.65, ALogP 6.44, HBA 7, HBD 2, PSA 123.42, QED 0.23
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cc1nnc(-c2ccc(C(F)(F)F)cc2)o1)C(C)(C)C)C(=O)C(=O)Nc1ccn[nH]1
InChIKey: LBKFBCRXNHVDOJ-ZWKOTPCHSA-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 564.57, ALogP 4.93, HBA 8, HBD 3, PSA 152.1, QED 0.28
Compound (SMILES): COc1ccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)cc2c1
InChIKey: JDKMZILZEJPWTA-VWLOTQADSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Bos taurus
UniProt: O77656
Assay: Inhibitory concentration against MMP-13 of bovine articular cartilage explants
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 522.58, ALogP 4.75, HBA 6, HBD 3, PSA 134.94, QED 0.29
Compound (SMILES): CCc1cc(C(C)=O)c(O)cc1OCc1cncc(C(=O)NCCCCCCCCC(=O)O)n1
InChIKey: NOEXGTZDGBUMPM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 471.55, ALogP 4.07, HBA 7, HBD 3, PSA 138.71, QED 0.26
Compound (SMILES): CCCCCn1cc(C(=O)Cc2cccc(OC)c2)c2ccccc21
InChIKey: XZVYWLVYUAQEIM-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 335.45, ALogP 5.27, HBA 3, HBD 0, PSA 31.23, QED 0.41
Compound (SMILES): CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)NCCCCCCCCCC(=O)O)n1
InChIKey: AZWIFTDPZVCCCP-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 484.59, ALogP 5.07, HBA 6, HBD 3, PSA 125.82, QED 0.22
Compound (SMILES): CCCCCn1cc(C(=O)Cc2cccc(F)c2)c2ccccc21
InChIKey: ZOBARDBQXUOIQF-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 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 323.41, ALogP 5.4, HBA 2, HBD 0, PSA 22, QED 0.42
Compound (SMILES): CCCN(CC1CC1)C(=O)c1c(CC)nc2n(-c3c(C)cc(C)cc3C)c3ccccc3n12
InChIKey: VWSFBISLKOMVDX-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 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 442.61, ALogP 6.03, HBA 4, HBD 0, PSA 42.54, QED 0.35
Compound (SMILES): CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)NCC(O)c2ccc(O)cc2)n1
InChIKey: SBMQKZLXQPJRPX-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 450.49, ALogP 3.3, HBA 7, HBD 4, PSA 128.98, QED 0.37
Compound (SMILES): NCCCCn1c(SCCc2c[nH]c3ccccc23)nnc1-c1cnc2ccccc2n1
InChIKey: DEYFPFJUHOXKJQ-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibitory constant against human sst2 receptor at a dose of 10 uM
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 443.58, ALogP 4.44, HBA 7, HBD 2, PSA 98.3, QED 0.26
Compound (SMILES): O=C(Cc1cccc(NC(=O)c2cccc(COc3ccccc3)n2)c1)NO
InChIKey: NHLBZKSIGVTEGJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 377.4, ALogP 2.96, HBA 5, HBD 3, PSA 100.55, QED 0.43
Compound (SMILES): CC(C)CC(C(=O)NO)c1csc(NC(=O)c2cccc(COc3ccccc3)n2)n1
InChIKey: SCZJDAUONXBNGD-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 440.53, ALogP 4, HBA 7, HBD 3, PSA 113.44, QED 0.34
Compound (SMILES): CC(C)(C)Cn1ccc2c(Br)c(OCCCCOc3ccc(-c4nn[nH]n4)cc3)ccc21
InChIKey: RRBFWLMWOFDFTC-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 = 2263 nM (pChEMBL 5.639999866485596)
Descriptors: MW 498.43, ALogP 5.87, HBA 6, HBD 1, PSA 77.85, QED 0.29
Compound (SMILES): NCCCCn1c(SCCc2c[nH]c3cc(F)ccc23)nnc1-c1ccc2ccccc2n1
InChIKey: NTRJRVNTUUCVPQ-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibition of forskolin-induced cAMP accumulation in CHO-K1 cells expressing human sst2 receptor
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 460.58, ALogP 5.19, HBA 6, HBD 2, PSA 85.41, QED 0.23
Compound (SMILES): O=C(O)C(=O)O.O=S(=O)(c1ccccc1)n1cc(C[C@H]2CCCN2)c2ccccc21
InChIKey: JZNFNNGWODHPDJ-PKLMIRHRSA-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 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 340.45, ALogP 3.17, HBA 4, HBD 1, PSA 51.1, QED 0.79
Compound (SMILES): NC(=O)C[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1)C(=O)O
InChIKey: KJURPZKHCXAZLJ-FQEVSTJZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Bos taurus
UniProt: O77656
Assay: Inhibitory concentration against MMP-13 of bovine articular cartilage explants
Measurement: IC50 = 2.53 nM (pChEMBL 8.600000381469727)
Descriptors: MW 507.52, ALogP 2.96, HBA 6, HBD 4, PSA 168.8, QED 0.27
Compound (SMILES): CCn1c(-c2c(N)noc2C)nc2cnccc21
InChIKey: ZUEQSBHDLQSGFM-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 243.27, ALogP 2, HBA 6, HBD 1, PSA 82.76, QED 0.74
Compound (SMILES): CCCN(CC1CC1)C(=O)c1c(C(F)(F)F)nc2n(-c3c(C)cc(C)cc3C)c3ccccc3n12
InChIKey: CQVYZPKTZJDRKC-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 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 482.55, ALogP 6.48, HBA 4, HBD 0, PSA 42.54, QED 0.32
Compound (SMILES): CC(C)(C)c1ccc(CN(O)/C(S)=N/Cc2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: GWGPRDUXRUCJSV-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 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 439.58, ALogP 4.17, HBA 4, HBD 3, PSA 82, QED 0.27
Compound (SMILES): CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)NCCOCC(=O)O)n1
InChIKey: ZTWPWEIWMIPBHX-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 416.43, ALogP 1.96, HBA 7, HBD 3, PSA 135.05, QED 0.37
Compound (SMILES): Cc1cc(C)c(-n2c3ccccc3n3c(CN(CCc4ccccc4)CC(F)(F)F)c(C(F)(F)F)nc23)c(C)c1
InChIKey: IVPYDJAQXDOBKB-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 = 744 nM (pChEMBL 6.130000114440918)
Descriptors: MW 558.57, ALogP 7.83, HBA 4, HBD 0, PSA 25.47, QED 0.19
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4[nH]3)cc2)cc1)C(=O)O
InChIKey: BUOFCYNMGVUTSM-DEOSSOPVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Bos taurus
UniProt: O77656
Assay: Inhibitory concentration against MMP-13 of bovine articular cartilage explants
Measurement: IC50 = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 491.57, ALogP 4.47, HBA 4, HBD 4, PSA 128.36, QED 0.29
Compound (SMILES): CCCCCn1c(C)c(C(=O)Cc2cccc(OC)c2)c2ccccc21
InChIKey: QZLRCHSRCYFMFK-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 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 349.47, ALogP 5.57, HBA 3, HBD 0, PSA 31.23, QED 0.39
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4cc(Cl)ccc4o3)cc2)cc1)C(=O)O
InChIKey: VEGFRWXANMWHRA-DEOSSOPVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Bos taurus
UniProt: O77656
Assay: Inhibitory concentration against MMP-13 of bovine articular cartilage explants
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 527, ALogP 5.39, HBA 5, HBD 3, PSA 125.71, QED 0.28
Compound (SMILES): C=CCN(CC=C)Cc1c(C(F)(F)F)nc2n(-c3c(C)cc(C)cc3C)c3ccccc3n12
InChIKey: SSMKWZURHAHLFK-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 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 452.52, ALogP 6.4, HBA 4, HBD 0, PSA 25.47, QED 0.3
Compound (SMILES): CCCCCn1c(C)c(C(=O)Cc2cccc(F)c2)c2ccccc21
InChIKey: STCKLQNFQVHGSM-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 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 337.44, ALogP 5.7, HBA 2, HBD 0, PSA 22, QED 0.4
Compound (SMILES): COC(C)(C)Cc1scnc1C(=O)Nc1nccs1
InChIKey: QCQXVRNQPIAZBQ-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration against EcMetAP1 enzyme activity
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 297.41, ALogP 2.82, HBA 6, HBD 1, PSA 64.11, QED 0.92
Compound (SMILES): CCCCC(Cc1scnc1C(=O)Nc1nccs1)OC
InChIKey: FRAMAXONEGYTOP-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration against EcMetAP1 enzyme activity
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 325.46, ALogP 3.6, HBA 6, HBD 1, PSA 64.11, QED 0.81
Compound (SMILES): FC(F)(F)c1nc2n(-c3ccc(Cl)cc3Cl)c3ccccc3n2c1CN(CC1CC1)CC1CC1
InChIKey: QHDXBOVZVONZJG-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 507.39, ALogP 7.23, HBA 4, HBD 0, PSA 25.47, QED 0.26
Compound (SMILES): CCCN(CCC1CC1)Cc1c(C(F)(F)F)nc2n(-c3c(C)cc(C)cc3C)c3ccccc3n12
InChIKey: QQQFMIGPYLQEKU-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 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 482.59, ALogP 7.23, HBA 4, HBD 0, PSA 25.47, QED 0.26
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CNCC[C@@H]3c3ccc(Cl)cc3Cl)c2=O)cc1
InChIKey: YWHVFSPEKFJSMX-LEFTWQHSSA-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 672.08, ALogP 7.18, HBA 7, HBD 2, PSA 85.25, QED 0.19
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CNCC[C@@H]3c3ccc(F)cc3)c2=O)cc1
InChIKey: WETYFBSRFBUFCI-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 621.18, ALogP 6.02, HBA 7, HBD 2, PSA 85.25, QED 0.23
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CNCC[C@@H]3c3cccc(F)c3)c2=O)cc1
InChIKey: JEJAVPDZPHVIOZ-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 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 621.18, ALogP 6.02, HBA 7, HBD 2, PSA 85.25, QED 0.23
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CNCC[C@@H]3c3ccccc3F)c2=O)cc1
InChIKey: UOBJNNBHUVYVRA-NRZUKODWSA-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 621.18, ALogP 6.02, HBA 7, HBD 2, PSA 85.25, QED 0.23
Compound (SMILES): COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)OCC2CCCCC2)cc1
InChIKey: WKMWOKUOGDUGMA-RRPNLBNLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant against HIV-1 protease
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 562.73, ALogP 4.69, HBA 7, HBD 2, PSA 114.4, QED 0.36
Compound (SMILES): COc1ccc2c(c1)OC(=O)CC2CC(=O)Nc1nc(CC(=O)NO)cs1
InChIKey: JJXNCOXDACMRNJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 5990 nM (pChEMBL 5.21999979019165)
Descriptors: MW 391.41, ALogP 1.62, HBA 8, HBD 3, PSA 126.85, QED 0.3
Compound (SMILES): CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)NCC(=O)O)c1
InChIKey: NLXKZEFUHHGBMM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 371.39, ALogP 2.55, HBA 5, HBD 3, PSA 112.93, QED 0.61
Compound (SMILES): COc1ccc(OC)c(CNC(=O)c2cccnc2Oc2ccccc2)c1
InChIKey: CZRGSUVBZMHYLX-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 = 100 nM (pChEMBL 7)
Descriptors: MW 364.4, ALogP 3.82, HBA 5, HBD 1, PSA 69.68, QED 0.69
Compound (SMILES): O=C(O)CNS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1
InChIKey: PXPWUAKZNLIXJV-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Bos taurus
UniProt: O77656
Assay: Inhibitory concentration against MMP-13 of bovine articular cartilage explants
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 450.47, ALogP 3.72, HBA 5, HBD 3, PSA 125.71, QED 0.39
Compound (SMILES): CCn1c(C2=CCNC=C2)nc2cnccc21
InChIKey: BZMKQEIOIVXIPJ-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 226.28, ALogP 1.95, HBA 4, HBD 1, PSA 42.74, QED 0.85
Compound (SMILES): CCn1c(-c2cccnc2)nc2cnccc21
InChIKey: TVQQGZOEKRYAIO-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 224.27, ALogP 2.51, HBA 4, HBD 0, PSA 43.6, QED 0.67
Compound (SMILES): CCn1c(-c2c(C)n[nH]c2N)nc2cnccc21
InChIKey: USQOEHXTPVWMTN-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibitory concentration exhibited towards MSK-1
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 242.29, ALogP 1.73, HBA 5, HBD 2, PSA 85.41, QED 0.72
Compound (SMILES): NCc1cccc(-n2c(-c3nonc3N)nc3cnccc32)c1
InChIKey: WOYYILBMDFQIMJ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibitory concentration against MSK-1
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 307.32, ALogP 1.51, HBA 8, HBD 2, PSA 121.67, QED 0.59
Compound (SMILES): Cc1cc(C)c(-n2c3ccccc3n3c(CN(CC4CC4)CC(F)(F)F)c(C(F)(F)F)nc23)c(C)c1
InChIKey: BGAPMYXOHYNMGP-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 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 508.51, ALogP 7, HBA 4, HBD 0, PSA 25.47, QED 0.26
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cc1nnc(-c2ccc(F)cc2)o1)C(C)(C)C)C(=O)C(=O)Nc1cc[nH]n1
InChIKey: QCFNLTHDXRFFKG-ZWKOTPCHSA-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 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 514.56, ALogP 4.05, HBA 8, HBD 3, PSA 152.1, QED 0.32
Compound (SMILES): CCCC[C@H](NC(=O)OC(Cc1nnc(-c2ccc(F)cc2)o1)C(C)(C)C)C(=O)C(=O)N[C@H]1CCCNC1=O
InChIKey: AQMZQDJVQGMOQG-NFBCFJMWSA-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 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 545.61, ALogP 3.08, HBA 8, HBD 3, PSA 152.52, QED 0.36
Compound (SMILES): CCCCCn1c(C)c(C(=O)Cc2ccc(Br)cc2)c2ccccc21
InChIKey: OXCBOPBDGROLPE-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 = 3363 nM (pChEMBL 5.46999979019165)
Descriptors: MW 398.34, ALogP 6.33, HBA 2, HBD 0, PSA 22, QED 0.34
Compound (SMILES): O=C(NC1CCCN(Cc2ccc3c(c2)OCO3)C1)c1cccc(OC(F)(F)F)c1
InChIKey: MGFAGHHUZJKCJS-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 422.4, ALogP 3.71, HBA 5, HBD 1, PSA 60.03, QED 0.8
Compound (SMILES): COc1cccc(CCN(Cc2ccc(-c3ccc(CNCCc4ccccc4)cc3)cc2)C(=O)/C=C/c2ccccc2)c1.O=C(O)C(F)(F)F
InChIKey: NRKBHPFWAFHWET-UUWMJBOLSA-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 580.77, ALogP 7.98, HBA 3, HBD 1, PSA 41.57, QED 0.11
Compound (SMILES): COCCNCc1ccc(-c2ccc(CN(Cc3cccnc3)C(=O)/C=C/c3ccccc3)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: ALEUPTXXLPRFBT-PUBYZPQMSA-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 491.64, ALogP 5.73, HBA 4, HBD 1, PSA 54.46, QED 0.2
Compound (SMILES): O=C(/C=C/c1ccccc1)N(Cc1ccc(-c2ccc(CNCc3ccc4c(c3)OCO4)cc2)cc1)Cc1cccnc1.O=C(O)C(F)(F)F
InChIKey: XLYCJTDTFFEGQR-XTWSRORZSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 567.69, ALogP 7.01, HBA 5, HBD 1, PSA 63.69, QED 0.17
Compound (SMILES): CN(C)CCN(Cc1ccc(-c2ccc(CNCCc3ccccc3)cc2)cc1)C(=O)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: WQXMJEFJMWQXIB-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 491.68, ALogP 5.89, HBA 3, HBD 1, PSA 35.58, QED 0.25
Compound (SMILES): CN(C)CCN(Cc1ccc(-c2ccc(CNCCc3ccccc3)cc2)cc1)C(=O)Nc1ccccc1.O=C(O)C(F)(F)F
InChIKey: FAPFRINYCLXVEJ-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 506.69, ALogP 6.28, HBA 3, HBD 2, PSA 47.61, QED 0.22
Compound (SMILES): CCCCCn1c(C)c(C(=O)Cc2ccccc2)c2ccccc21
InChIKey: BVRXLMVNOFBNCJ-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 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 319.45, ALogP 5.57, HBA 2, HBD 0, PSA 22, QED 0.41
Compound (SMILES): CCCN(CCc1ccccc1)Cc1c(C(F)(F)F)nc2n(-c3c(C)cc(C)cc3C)c3ccccc3n12
InChIKey: NIUSUERMVMTRCX-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 518.63, ALogP 7.68, HBA 4, HBD 0, PSA 25.47, QED 0.21
Compound (SMILES): O=C(OCCc1scnc1C(=O)Nc1nccs1)c1ccccc1
InChIKey: MWAZGULPYITHCU-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration against EcMetAP1 enzyme activity
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 359.43, ALogP 3.25, HBA 7, HBD 1, PSA 81.18, QED 0.68
Compound (SMILES): O=C(Cc1ccccc1)OCCc1scnc1C(=O)Nc1nccs1
InChIKey: KNNFVOVDRZJBQG-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration against EcMetAP1 enzyme activity
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 373.46, ALogP 3.18, HBA 7, HBD 1, PSA 81.18, QED 0.64
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4cc(N)ccc4o3)cc2)cc1)C(=O)O
InChIKey: YGKJAORTZMXFMG-DEOSSOPVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Bos taurus
UniProt: O77656
Assay: Inhibitory concentration against MMP-13 of bovine articular cartilage explants
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 507.57, ALogP 4.32, HBA 6, HBD 4, PSA 151.73, QED 0.26
Compound (SMILES): Cc1ccc(S(=O)(=O)OCCc2scnc2C(=O)Nc2nccs2)cc1
InChIKey: HNRRFIARKZMEOZ-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration against EcMetAP1 enzyme activity
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 409.51, ALogP 3.11, HBA 8, HBD 1, PSA 98.25, QED 0.6
Compound (SMILES): O=C(Nc1nccs1)c1ncsc1CN1CCCC1
InChIKey: AMYYTMXCNSWSSA-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration against EcMetAP1 enzyme activity
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 294.41, ALogP 2.45, HBA 6, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CNCC[C@@H]3c3ccc(C(F)(F)F)cc3)c2=O)cc1
InChIKey: SULBTMIZGPBCGI-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 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 671.18, ALogP 6.9, HBA 7, HBD 2, PSA 85.25, QED 0.19
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CNCC[C@@H]3c3cccc(C(F)(F)F)c3)c2=O)cc1
InChIKey: KCRWTADXFHLVQC-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 = 100 nM (pChEMBL 7)
Descriptors: MW 671.19, ALogP 6.9, HBA 7, HBD 2, PSA 85.25, QED 0.19
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])cc1)c1ccc2ccc(/C=C/c3ccc(O)c(O)c3)nc2c1O
InChIKey: MWJORRZJVOFYKH-LREOWRDNSA-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 428.4, ALogP 4.66, HBA 7, HBD 3, PSA 133.79, QED 0.18
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]nc(NCc3ccccc3Cl)c2c1Oc1ccccc1
InChIKey: KXTHLSBZUJKLPH-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 394.82, ALogP 5.53, HBA 5, HBD 2, PSA 93.08, QED 0.33
Compound (SMILES): CCCCCCCC(=O)OCC(NC(=O)c1cccc(COc2cc(O)c(C(C)=O)cc2CC)n1)C(=O)O
InChIKey: ZNXJIHCNBDIFBD-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 528.6, ALogP 4.22, HBA 8, HBD 3, PSA 152.12, QED 0.17
Compound (SMILES): CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)Nc2nn[nH]n2)n1
InChIKey: CFVIGZDEBIDZQX-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 382.38, ALogP 1.9, HBA 8, HBD 3, PSA 142.98, QED 0.53
Compound (SMILES): O=C(NCc1ccccc1Cl)c1cccnc1Oc1ccccc1F
InChIKey: DYGPTDKLXVXKSQ-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 356.78, ALogP 4.6, HBA 3, HBD 1, PSA 51.22, QED 0.73
Compound (SMILES): CC(SC1=CC(=O)c2ccccc2C1=O)C(=O)O
InChIKey: OUFIZXDVAUZHEC-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Binding affinity to MKK7 (unknown origin) expressed in HEK293 cells assessed as dissociation constant by kinomescan method
Measurement: Kd = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 262.29, ALogP 2.16, HBA 4, HBD 1, PSA 71.44, QED 0.9
Compound (SMILES): NCCCCn1c(-c2nonc2N)nc2cnccc21
InChIKey: CNPSESFWJBPDDG-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibitory concentration against MSK-1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 273.3, ALogP 0.8, HBA 8, HBD 2, PSA 121.67, QED 0.66
Compound (SMILES): NCCCn1c(-c2nonc2N)nc2cnccc21
InChIKey: LIXSYZRJBLDAGN-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibitory concentration against MSK-1
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 259.27, ALogP 0.41, HBA 8, HBD 2, PSA 121.67, QED 0.7
Compound (SMILES): CN(c1ccc(NC(=O)NCCc2ccccc2)cc1)c1ccnc(Nc2cccc(CS(C)(=O)=O)c2)n1
InChIKey: DQXBQPHEQRETIN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human VEGFR2 kinase
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 530.65, ALogP 4.9, HBA 7, HBD 3, PSA 116.32, QED 0.27
Compound (SMILES): NCc1ccc(-n2c(-c3nonc3N)nc3cnccc32)cc1
InChIKey: AFDUEISTJMYVSO-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 41052.3 nM (pChEMBL 4.389999866485596)
Descriptors: MW 307.32, ALogP 1.51, HBA 8, HBD 2, PSA 121.67, QED 0.59
Compound (SMILES): COc1cc(OC)cc(OC(=O)NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c1
InChIKey: BBVOZRFHXLTJCT-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 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 414.46, ALogP 3.19, HBA 7, HBD 1, PSA 78.49, QED 0.78
Compound (SMILES): CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C2Cc3ccccc3C2N)CC1
InChIKey: MRFZKAWUCKFKJV-FNPAZFQPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Concentration required for 50% inhibition by displacement of of [125I]NDP-alpha-MSH of human MC1R expressed in CHO cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 607.24, ALogP 5.34, HBA 4, HBD 3, PSA 104.53, QED 0.4
Compound (SMILES): CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C2Cc3ccccc3CC2N)CC1
InChIKey: XLDGDUSCVKLZIR-QMJLEDSTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Concentration required for 50% inhibition by displacement of of [125I]NDP-alpha-MSH of human MC1R expressed in CHO cells
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 621.27, ALogP 5.21, HBA 4, HBD 3, PSA 104.53, QED 0.4
Compound (SMILES): CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2CCc3ccccc3[C@@H]2N)CC1
InChIKey: IFDBWKFSUPQKCA-OLUZHXLYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Concentration required for 50% inhibition by displacement of of [125I]NDP-alpha-MSH of human MC1R expressed in CHO cells
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 621.27, ALogP 5.73, HBA 4, HBD 3, PSA 104.53, QED 0.37
Compound (SMILES): CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2CCc3ccccc3[C@@]2(C)N)CC1
InChIKey: NMZQXNVSJCWFFD-PCJZJSDKSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Concentration required for 50% inhibition by displacement of of [125I]NDP-alpha-MSH of human MC1R expressed in CHO cells
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 635.29, ALogP 5.91, HBA 4, HBD 3, PSA 104.53, QED 0.35
Compound (SMILES): Cc1cc(C)c(-n2c3ccccc3n3c(CN(CCC4CC4)CCC(F)(F)F)c(C(F)(F)F)nc23)c(C)c1
InChIKey: MWOANGMLWWVNTJ-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 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 536.56, ALogP 7.78, HBA 4, HBD 0, PSA 25.47, QED 0.22
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4cc(NS(=O)(=O)c5ccccc5)ccc4o3)cc2)cc1)C(=O)O
InChIKey: GGJDCLDUCIBTBH-PMERELPUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Bos taurus
UniProt: O77656
Assay: Inhibitory concentration against MMP-13 of bovine articular cartilage explants
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 647.73, ALogP 5.54, HBA 7, HBD 4, PSA 171.88, QED 0.14
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CCNC[C@@H]3Cc3ccccc3)c2=O)cc1
InChIKey: KQMSIZIPFULASS-SFPIMLNGSA-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 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 617.22, ALogP 5.95, HBA 7, HBD 2, PSA 85.25, QED 0.22
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CCNC[C@@H]3Cc3ccc(F)cc3)c2=O)cc1
InChIKey: XUEHEXUEKKNRRD-RUPBQJJESA-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 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 635.21, ALogP 6.09, 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]3CNC[C@@H]3c3ccccc3F)c2=O)cc1
InChIKey: VVEYOWIYYBHSQW-NFTQTCPJSA-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 607.15, ALogP 5.63, 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]3CNC[C@@H]3c3ccc(F)cc3)c2=O)cc1
InChIKey: WPMCUSYCPMBJCW-FXAGJUNHSA-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 607.15, ALogP 5.63, HBA 7, HBD 2, PSA 85.25, QED 0.24
Compound (SMILES): CCCN(Cc1c(C)nc2n(-c3c(C)cc(C)cc3C)c3ccc(F)cc3n12)CC1CC1
InChIKey: ZWETYKGFUQLXAP-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 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 432.59, ALogP 6.27, HBA 4, HBD 0, PSA 25.47, QED 0.34
Compound (SMILES): COC(Cc1scnc1C(=O)Nc1nccs1)c1cccc(Cl)c1
InChIKey: KSNHLOPSWRIVGL-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 379.89, ALogP 4.44, HBA 6, HBD 1, PSA 64.11, QED 0.69
Compound (SMILES): COC(Cc1scnc1C(=O)Nc1nccs1)c1ccccc1Cl
InChIKey: GTZFJTVJYAUUHN-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration against EcMetAP1 enzyme activity
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 379.89, ALogP 4.44, HBA 6, HBD 1, PSA 64.11, QED 0.69
Compound (SMILES): CCCCCn1cc(C(=O)Cc2ccc(C)cc2)c2ccccc21
InChIKey: GSVYYNBRAJBCQS-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 = 179 nM (pChEMBL 6.75)
Descriptors: MW 319.45, ALogP 5.57, HBA 2, HBD 0, PSA 22, QED 0.41
Compound (SMILES): CCCCCn1c(C)c(C(=O)Cc2ccc(C)cc2)c2ccccc21
InChIKey: RDYZLFKKWNGIJS-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 = 746 nM (pChEMBL 6.130000114440918)
Descriptors: MW 333.48, ALogP 5.87, HBA 2, HBD 0, PSA 22, QED 0.39
Compound (SMILES): CCCN(CCC(F)(F)F)Cc1c(C(F)(F)F)nc2n(-c3c(C)cc(C)cc3C)c3ccccc3n12
InChIKey: OSRRMBKQZCBOKZ-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 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 510.53, ALogP 7.39, HBA 4, HBD 0, PSA 25.47, QED 0.24
Compound (SMILES): CCN(Cc1ccccc1)Cc1c(C(F)(F)F)nc2n(-c3c(C)cc(C)cc3C)c3ccccc3n12
InChIKey: VBFNKFZOPQIHEM-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 = 2774 nM (pChEMBL 5.559999942779541)
Descriptors: MW 490.57, ALogP 7.24, HBA 4, HBD 0, PSA 25.47, QED 0.25
Compound (SMILES): CC(C)(C)c1ccc(C/N=C(\S)NCc2ccc(NS(C)(=O)=O)c(O)c2)cc1
InChIKey: AYHDUPHUEYBLIM-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 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 421.59, ALogP 3.64, HBA 4, HBD 4, PSA 90.79, QED 0.25
Compound (SMILES): CC(C)(C)c1ccc(C/N=C(\S)NCc2ccc(NS(C)(=O)=O)nc2)cc1
InChIKey: OOQOQWMJQKVIAT-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 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 406.58, ALogP 3.33, HBA 4, HBD 3, PSA 83.45, QED 0.39
Compound (SMILES): O=C(c1ccc(O)cc1)c1ccc2ccc(/C=C/c3ccc(O)c(O)c3)nc2c1O
InChIKey: GWFFRTBTZLGGEX-LREOWRDNSA-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 399.4, ALogP 4.46, HBA 6, HBD 4, PSA 110.88, QED 0.3
Compound (SMILES): CC(C)(C)c1ccc(C/N=C(\S)NCc2ccc(NS(C)(=O)=O)cc2C(F)(F)F)cc1
InChIKey: AMLONRJWNHVYBA-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 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 473.59, ALogP 4.95, HBA 3, HBD 3, PSA 70.56, QED 0.32
Compound (SMILES): CN(C)CCN(Cc1ccc(-c2ccc(CNCCc3ccccc3)cc2)nc1)C(=O)/C=C/c1ccccc1
InChIKey: CAHJBZZIWHFJHP-CAPFRKAQSA-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 518.71, ALogP 5.68, HBA 4, HBD 1, PSA 48.47, QED 0.18
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)CCc1cccc2ccccc12)C(N)=O
InChIKey: IEHOBHDFLKBKNW-HTVAGRJCSA-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 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 751.88, ALogP 5.08, HBA 8, HBD 4, PSA 191.19, QED 0.08
Compound (SMILES): CC(C)C[C@H](CC(=O)[C@H](Cc1ccc(OCC(=O)O)cc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NS(=O)(=O)CCc1cccc2ccccc12)C(N)=O
InChIKey: FRPNBVDBWGDDMM-HTVAGRJCSA-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 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 787.93, ALogP 4.49, HBA 9, HBD 4, PSA 208.26, QED 0.08
Compound (SMILES): NCCCCn1c(SCCc2c[nH]c3ccccc23)nnc1-c1ccc2cc(F)ccc2n1
InChIKey: BGUJPVMBMTYIJF-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibitory constant against human sst2 receptor at a dose of 10 uM
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 460.58, ALogP 5.19, HBA 6, HBD 2, PSA 85.41, QED 0.23
Compound (SMILES): CCCCCCC(C(=O)NO)c1csc(NC(=O)c2cccc(COc3ccccc3)n2)n1
InChIKey: BNBZNLVDUXYSIT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 468.58, ALogP 4.93, HBA 7, HBD 3, PSA 113.44, QED 0.2
Compound (SMILES): COc1cc(C(=O)c2c(N)sc3ccccc23)cc(OC)c1OC
InChIKey: JQEVJXXMFRRASE-UHFFFAOYSA-N
Target: Beta tubulin (SINGLE PROTEIN), Leishmania donovani
UniProt: Q25270
Assay: Concentration required to inhibit tubulin polymerization at 10 uM
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 343.4, ALogP 3.74, HBA 6, HBD 1, PSA 70.78, QED 0.71
Compound (SMILES): COc1cc(C(=O)NC2CCCN(Cc3ccc4c(c3)OCO4)C2)cc(OC)c1C
InChIKey: ASYWRGGARJFSPX-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 412.49, ALogP 3.14, HBA 6, HBD 1, PSA 69.26, QED 0.79
Compound (SMILES): COc1cc(C(=O)NC2CCN(Cc3ccc4c(c3)OCO4)C2)cc(OC)c1C
InChIKey: ORNMFWZLENLBIQ-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 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 398.46, ALogP 2.75, HBA 6, HBD 1, PSA 69.26, QED 0.81
Compound (SMILES): CN(c1ccc(NC(=O)NCCN2CCOCC2)cc1)c1ccnc(Nc2ccc(CS(C)(=O)=O)cc2)n1
InChIKey: UHEFETJAUKNRQO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human VEGFR2 kinase
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 539.66, ALogP 2.99, HBA 9, HBD 3, PSA 128.79, QED 0.36
Compound (SMILES): CN(c1ccc(NC(=O)N2CCN(CCCN3CCOCC3)CC2)cc1)c1ccnc(Nc2ccc(CS(C)(=O)=O)cc2)n1
InChIKey: LXRPUDXQPODNSL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human VEGFR2 kinase
Measurement: IC50 = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 622.8, ALogP 3.4, HBA 10, HBD 2, PSA 123.24, QED 0.33
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)Nc3ccc(N(C)c4ccnc(Nc5ccc(CS(C)(=O)=O)cc5)n4)cc3)cc2)CC1
InChIKey: WUUXQSKAAWHECK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human VEGFR2 kinase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 614.78, ALogP 4.92, HBA 9, HBD 3, PSA 122.8, QED 0.23
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)N21
InChIKey: FOMUTDWPOSXQRQ-SOUVJXGZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from androgen receptor of human MDA-453 cells
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 368.39, ALogP 2.09, HBA 5, HBD 0, PSA 93.95, QED 0.71
Compound (SMILES): CN1CC[C@@H](N(C)C(=O)N2CC[C@H](N(C)C(=O)c3ccc(-c4ccc(Cl)cc4)s3)C2)C1
InChIKey: DXPQTIFRUPVOMF-MOPGFXCFSA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 461.03, ALogP 3.97, HBA 4, HBD 0, PSA 47.1, QED 0.69