lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c(C2CC2)nc2ccc(-n3ccc(OCc4ccc(Cl)cc4)cc3=O)cc21
InChIKey: HGMHZLGJIPRCMS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH(4-19) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 419.91, ALogP 5.32, HBA 5, HBD 0, PSA 49.05, QED 0.42
Compound (SMILES): CCCn1c(C2CC2)nc2ccc(-n3ccc(OCc4ccc(Cl)cc4)cc3=O)cc21
InChIKey: INYBZJXEQNJROZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH(4-19) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 433.94, ALogP 5.71, HBA 5, HBD 0, PSA 49.05, QED 0.37
Compound (SMILES): Cn1c(C2CC2)nc2ccc(-n3ccc(OCc4ccccc4)cc3=O)cc21
InChIKey: GMKUXLCFJXBODY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH(4-19) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 371.44, ALogP 4.18, HBA 5, HBD 0, PSA 49.05, QED 0.53
Compound (SMILES): Cn1c(C2CC2)nc2ccc(-n3ccc(OCc4cccc(Cl)c4)cc3=O)cc21
InChIKey: HFPZFKUFZLYAAA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH(4-19) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 405.89, ALogP 4.83, HBA 5, HBD 0, PSA 49.05, QED 0.48
Compound (SMILES): Cn1c(C2CC2)nc2ccc(-n3ccc(OCc4ccccc4Cl)cc3=O)cc21
InChIKey: JHYUZNZTYUQMSZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH(4-19) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 405.89, ALogP 4.83, HBA 5, HBD 0, PSA 49.05, QED 0.48
Compound (SMILES): Cn1c(C2CC2)nc2ccc(-n3ccc(OCc4ccc(Cl)cn4)cc3=O)cc21
InChIKey: PPVWKZWUSNETPC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH(4-19) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 406.87, ALogP 4.23, HBA 6, HBD 0, PSA 61.94, QED 0.5
Compound (SMILES): Cn1c(C2CC2)nc2ccc(-n3ccc(OCc4ncc(Cl)cn4)cc3=O)cc21
InChIKey: PXAWPPAFKPIMFE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH(4-19) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 407.86, ALogP 3.62, HBA 7, HBD 0, PSA 74.83, QED 0.5
Compound (SMILES): Cn1c(C2CC2)nc2ccc(-n3ccc(OCc4cccs4)cc3=O)cc21
InChIKey: YEJHUJQPWPLYSR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH(4-19) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 377.47, ALogP 4.24, HBA 6, HBD 0, PSA 49.05, QED 0.52
Compound (SMILES): Cn1c(C2CC2)nc2ccc(-n3ccc(OCc4ccsc4)cc3=O)cc21
InChIKey: MQQLRZBKRHUHQC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH(4-19) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 377.47, ALogP 4.24, HBA 6, HBD 0, PSA 49.05, QED 0.52
Compound (SMILES): Cn1c(C2CC2)nc2ccc(-n3ccc(OCc4ccc(Cl)s4)cc3=O)cc21
InChIKey: RPFBZAHRSRZYGF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH(4-19) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 411.91, ALogP 4.9, HBA 6, HBD 0, PSA 49.05, QED 0.47
Compound (SMILES): Cn1c(C2CC2)nc2ccc(-n3ccc(OCc4cc(Cl)cs4)cc3=O)cc21
InChIKey: XXAWNJXZMKQLSK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH(4-19) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 411.91, ALogP 4.9, HBA 6, HBD 0, PSA 49.05, QED 0.47
Compound (SMILES): Cn1c(C2CC2)nc2ccc(-n3ccc(OCc4csc(Cl)c4)cc3=O)cc21
InChIKey: PRHUPCKPZSORHL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH(4-19) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 411.91, ALogP 4.9, HBA 6, HBD 0, PSA 49.05, QED 0.47
Compound (SMILES): Cn1c(C2CC2)nc2ccc(-n3ccc(OCc4ccc(C(F)(F)F)s4)cc3=O)cc21
InChIKey: NUGRQANZYOOAIA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH(4-19) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 445.47, ALogP 5.26, HBA 6, HBD 0, PSA 49.05, QED 0.42
Compound (SMILES): Cn1c(C2CC2)nc2ccc(-n3ccc(OCc4cc(C(F)(F)F)cs4)cc3=O)cc21
InChIKey: SYIKYRIFRAHNPB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH(4-19) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 445.47, ALogP 5.26, HBA 6, HBD 0, PSA 49.05, QED 0.42
Compound (SMILES): Cn1c(C2CC2)nc2ccc(-n3ccc(OCc4csc(C(F)(F)F)c4)cc3=O)cc21
InChIKey: FXCYREGHIBLSLY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH(4-19) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 445.47, ALogP 5.26, HBA 6, HBD 0, PSA 49.05, QED 0.42
Compound (SMILES): Cc1c2cc(-n3ccc(OCc4ccc(C(F)(F)F)s4)cc3=O)ccc2nn1C
InChIKey: XWFNNLQMTXNZJH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4 to 19) from human MCHR1 expressed in CHO cell membranes after 1 hr liquid scintillation counting
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 419.43, ALogP 4.69, HBA 6, HBD 0, PSA 49.05, QED 0.48
Compound (SMILES): Cc1c2cc(-n3ccc(OCc4cc(C(F)(F)F)cs4)cc3=O)ccc2nn1C
InChIKey: VNLUVGGPOWIHCQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4 to 19) from human MCHR1 expressed in CHO cell membranes after 1 hr liquid scintillation counting
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 419.43, ALogP 4.69, HBA 6, HBD 0, PSA 49.05, QED 0.48
Compound (SMILES): Cc1c2cc(-n3ccc(OCc4csc(C(F)(F)F)c4)cc3=O)ccc2nn1C
InChIKey: HCPZBYNMKVQXBT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4 to 19) from human MCHR1 expressed in CHO cell membranes after 1 hr liquid scintillation counting
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 419.43, ALogP 4.69, HBA 6, HBD 0, PSA 49.05, QED 0.48
Compound (SMILES): Cc1c2cc(-n3ccc(OCc4nc(C(F)(F)F)cs4)cc3=O)ccc2nn1C
InChIKey: XMNXODJNMMIWIF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4 to 19) from human MCHR1 expressed in CHO cell membranes after 1 hr liquid scintillation counting
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 420.42, ALogP 4.09, HBA 7, HBD 0, PSA 61.94, QED 0.5
Compound (SMILES): Cc1c2cc(-n3ccc(OCc4csc(C(F)(F)F)n4)cc3=O)ccc2nn1C
InChIKey: WNMFHDWYPNFDBY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4 to 19) from human MCHR1 expressed in CHO cell membranes after 1 hr liquid scintillation counting
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 420.42, ALogP 4.09, HBA 7, HBD 0, PSA 61.94, QED 0.5
Compound (SMILES): Cc1c2cc(-n3ccc(OCc4ccc(F)cc4)cc3=O)ccc2nn1C
InChIKey: RSGOXAZXFIAPQW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4 to 19) from human MCHR1 expressed in CHO cell membranes after 1 hr liquid scintillation counting
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 363.39, ALogP 3.75, HBA 5, HBD 0, PSA 49.05, QED 0.55
Compound (SMILES): CCn1nc2ccc(-n3ccc(OCc4ccc(Cl)cc4)cc3=O)cc2c1C
InChIKey: VXRBUXUFJAMXRA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4 to 19) from human MCHR1 expressed in CHO cell membranes after 1 hr liquid scintillation counting
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 393.87, ALogP 4.75, HBA 5, HBD 0, PSA 49.05, QED 0.49
Compound (SMILES): CCCn1nc2ccc(-n3ccc(OCc4ccc(Cl)cc4)cc3=O)cc2c1C
InChIKey: STNZKQGKFPXQMF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4 to 19) from human MCHR1 expressed in CHO cell membranes after 1 hr liquid scintillation counting
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 407.9, ALogP 5.14, HBA 5, HBD 0, PSA 49.05, QED 0.44
Compound (SMILES): Cc1c2cc(-n3ccc(OCc4ccc(Cl)cc4)cc3=O)ccc2nn1C1CC1
InChIKey: NLQGIADBJJOEFQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4 to 19) from human MCHR1 expressed in CHO cell membranes after 1 hr liquid scintillation counting
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 405.89, ALogP 5.06, HBA 5, HBD 0, PSA 49.05, QED 0.47
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N(Cc1ccccc1OC1CCOCC1)c1cc(F)ccc1F
InChIKey: NMZBOFGYKWSRMA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase expressed in CHO cells assessed as suppression of amyloid beta 40 production using C100-Flag as substrate incubated for 4 hrs by ELISA relative to DMSO control
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 477.5, ALogP 5.06, HBA 4, HBD 0, PSA 55.84, QED 0.48
Compound (SMILES): CCC(CC)N(Cc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YAGYWQLXJIWAKJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase (unknown origin)-mediated notch processing by cell based assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 395.91, ALogP 4.42, HBA 3, HBD 1, PSA 74.68, QED 0.72
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCCCCN1CCN(Cc2ccccc2)CC1
InChIKey: ZSVRCSKJPOPYPJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylthiocholine iodide substrate by Ellman's method-based spectrophotometric analysis
Measurement: IC50 = 40.66 nM (pChEMBL 7.389999866485596)
Descriptors: MW 447.62, ALogP 4.83, HBA 4, HBD 0, PSA 43.86, QED 0.35
Compound (SMILES): O=C1OCc2cc(CCC3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)ccc21
InChIKey: VGZWIKVDBMDIPI-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Inhibition of rat ROMK expressed in HEK293 cells after 30 mins by [86Rb+] flux functional assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 431.5, ALogP 2.75, HBA 7, HBD 0, PSA 90.21, QED 0.56
Compound (SMILES): O=C1OCc2nc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)ccc21
InChIKey: FGHSCDNBUBHJFB-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Inhibition of rat ROMK expressed in HEK293 cells after 30 mins by [86Rb+] flux functional assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 433.47, ALogP 0.66, HBA 9, HBD 0, PSA 106.34, QED 0.52
Compound (SMILES): O=C1OCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)cn4)CC3)ccc21
InChIKey: LFOZGFISIUFCQY-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Inhibition of rat ROMK expressed in HEK293 cells after 30 mins by [86Rb+] flux functional assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 433.47, ALogP 0.66, HBA 9, HBD 0, PSA 106.34, QED 0.52
Compound (SMILES): O=C1OCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)CC3)ccc21
InChIKey: DSTPQJIKZPOBFY-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK expressed in CHO cells by whole-cell voltage clamp method
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 433.47, ALogP 0.66, HBA 9, HBD 0, PSA 106.34, QED 0.52
Compound (SMILES): Cc1c(CCC2CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC2)ccc2c1COC2=O
InChIKey: ITDVYOUBQOMQIA-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Inhibition of rat ROMK expressed in HEK293 cells after 30 mins by [86Rb+] flux functional assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 445.52, ALogP 3.06, HBA 7, HBD 0, PSA 90.21, QED 0.54
Compound (SMILES): O=C1OCc2cc(CCC3(O)CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)ccc21
InChIKey: LUSGOTJDJQEKNQ-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Inhibition of rat ROMK expressed in HEK293 cells after 30 mins by [86Rb+] flux functional assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 447.5, ALogP 1.86, HBA 8, HBD 1, PSA 110.44, QED 0.57
Compound (SMILES): O=C1OCc2cc(CCC3(F)CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)ccc21
InChIKey: VYLNAVUTPJRLHH-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Inhibition of rat ROMK expressed in HEK293 cells after 30 mins by [86Rb+] flux functional assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 449.49, ALogP 2.84, HBA 7, HBD 0, PSA 90.21, QED 0.54
Compound (SMILES): O=C1OCc2cc(CCC3CCN(C(=O)Cc4ccc(-n5cnnn5)cn4)CC3)ccc21
InChIKey: MFQAAAUYZQZOIP-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Inhibition of rat ROMK expressed in HEK293 cells after 30 mins by [86Rb+] flux functional assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.48, ALogP 2.14, HBA 8, HBD 0, PSA 103.1, QED 0.55
Compound (SMILES): O=C1OCc2cc(CCC3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)CC3)ccc21
InChIKey: GEROKZRQGOYQDR-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK expressed in CHO cells by whole-cell voltage clamp method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 432.48, ALogP 2.14, HBA 8, HBD 0, PSA 103.1, QED 0.55
Compound (SMILES): O=C1OCc2cc(CCC3C4CN(C(=O)Cc5ccc(-n6cnnn6)cc5)CC34)ccc21
InChIKey: YJUTZQFCPHUDLY-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Inhibition of rat ROMK expressed in HEK293 cells after 30 mins by [86Rb+] flux functional assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 429.48, ALogP 2.21, HBA 7, HBD 0, PSA 90.21, QED 0.56
Compound (SMILES): O=C1OCc2cc(/C=C/C3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)ccc21
InChIKey: BBMPBQFKQLZBBW-OWOJBTEDSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Inhibition of rat ROMK expressed in HEK293 cells after 30 mins by [86Rb+] flux functional assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 429.48, ALogP 2.83, HBA 7, HBD 0, PSA 90.21, QED 0.58
Compound (SMILES): Cc1c(CCN2CCN(C(=O)Cc3ccc(-n4cnnn4)cn3)CC2)ccc2c1COC2=O
InChIKey: XQACARRZCTWBNC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 447.5, ALogP 0.97, HBA 9, HBD 0, PSA 106.34, QED 0.51
Compound (SMILES): Cc1c(CCN2CCN(C(=O)Cc3cnc(-n4cnnn4)cn3)CC2)ccc2c1COC2=O
InChIKey: KQKGZDNRWOXOMB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 448.49, ALogP 0.36, HBA 10, HBD 0, PSA 119.23, QED 0.49
Compound (SMILES): Cc1cc(-n2cnnn2)cnc1CC(=O)N1CCN(CCc2ccc3c(c2C)COC3=O)CC1
InChIKey: RZUWLMYXOXGJLS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 461.53, ALogP 1.27, HBA 9, HBD 0, PSA 106.34, QED 0.51
Compound (SMILES): Cc1cc(-n2cnnn2)ncc1CC(=O)N1CCN(CCc2ccc3c(c2C)COC3=O)CC1
InChIKey: ZDJAHPMWNYHRRX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 461.53, ALogP 1.27, HBA 9, HBD 0, PSA 106.34, QED 0.51
Compound (SMILES): Cc1nc(-n2cnnn2)ccc1CC(=O)N1CCN(CCc2ccc3c(c2C)COC3=O)CC1
InChIKey: IOEXNGQPLLKQCN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 461.53, ALogP 1.27, HBA 9, HBD 0, PSA 106.34, QED 0.51
Compound (SMILES): Cc1cc(-n2cnnn2)ncc1C(C)C(=O)N1CCN(CCc2ccc3c(c2C)COC3=O)CC1
InChIKey: BUKUMBXSVUEGRL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 475.55, ALogP 1.83, HBA 9, HBD 0, PSA 106.34, QED 0.5
Compound (SMILES): Cc1nc(-n2cnnn2)ccc1C(C)C(=O)N1CCN(CCc2ccc3c(c2C)COC3=O)CC1
InChIKey: JSCCREKWGDELTQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 475.55, ALogP 1.83, HBA 9, HBD 0, PSA 106.34, QED 0.5
Compound (SMILES): Cc1c(CCN2CCN(C(=O)Cc3cncc(-n4cnnn4)c3)CC2)ccc2c1COC2=O
InChIKey: FZCPIQKWQVHTPN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 447.5, ALogP 0.97, HBA 9, HBD 0, PSA 106.34, QED 0.51
Compound (SMILES): Cc1c(C(C)CN2CCN(C(=O)Cc3ccc(-n4cnnn4)nc3)CC2)ccc2c1COC2=O
InChIKey: JNXIDSMXBWTVGA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 461.53, ALogP 1.53, HBA 9, HBD 0, PSA 106.34, QED 0.51
Compound (SMILES): Cc1c(C(F)CN2CCN(C(=O)Cc3ccc(-n4cnnn4)nc3)CC2)ccc2c1COC2=O
InChIKey: IWPLBAYOPYISRO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.49, ALogP 1.43, HBA 9, HBD 0, PSA 106.34, QED 0.5
Compound (SMILES): Cc1c(C(O)CN2CCN(C(=O)Cc3ccc(-n4cnnn4)nc3)CC2)ccc2c1COC2=O
InChIKey: OTADWVZGHJXVRK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 463.5, ALogP 0.46, HBA 10, HBD 1, PSA 126.57, QED 0.52
Compound (SMILES): COC(CN1CCN(C(=O)Cc2ccc(-n3cnnn3)nc2)CC1)c1ccc2c(c1C)COC2=O
InChIKey: ISRDPDAMWUGJKM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 477.53, ALogP 1.11, HBA 10, HBD 0, PSA 115.57, QED 0.46
Compound (SMILES): COc1c(C(O)CN2CCN(C(=O)Cc3ccc(-n4cnnn4)nc3)CC2)ccc2c1COC2=O
InChIKey: JDZPASOANBJWRN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 479.5, ALogP 0.16, HBA 11, HBD 1, PSA 135.8, QED 0.47
Compound (SMILES): Cc1ccc(N2CCCC(CO)C2)nc1C(=O)Nc1c(C)ccc(C(=O)O)c1C
InChIKey: BVLDTCPPYOKJCV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity against human EP4 expressed in HEK293 cells assessed as inhibition of PGE2-stimulated production of cAMP incubated for 20 mins by HTRF assay
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 397.48, ALogP 3.17, HBA 5, HBD 3, PSA 102.76, QED 0.72
Compound (SMILES): Cc1ccc(N2CCC(O)CC2)nc1C(=O)Nc1c(C)ccc(C(=O)O)c1C
InChIKey: ZDHQJPREGUPRSG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity against human EP4 expressed in HEK293 cells assessed as inhibition of PGE2-stimulated production of cAMP incubated for 20 mins by HTRF assay
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 383.45, ALogP 2.92, HBA 5, HBD 3, PSA 102.76, QED 0.75
Compound (SMILES): Cc1ccc(N2CCCC(CO)C2)nc1C(=O)Nc1c(C)cc(C(=O)O)cc1C
InChIKey: FRRVNUMGKQGXOM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity against human EP4 expressed in HEK293 cells assessed as inhibition of PGE2-stimulated production of cAMP incubated for 20 mins by HTRF assay
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 397.48, ALogP 3.17, HBA 5, HBD 3, PSA 102.76, QED 0.72
Compound (SMILES): Cc1ccc(N2CCC(F)(F)CC2)nc1C(=O)Nc1c(C)cc(C(=O)O)cc1C
InChIKey: BRCZKOAZCVSKRY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity against human EP4 expressed in HEK293 cells assessed as inhibition of PGE2-stimulated production of cAMP incubated for 20 mins by HTRF assay
Measurement: IC50 = 1.61 nM (pChEMBL 8.789999961853027)
Descriptors: MW 403.43, ALogP 4.19, HBA 4, HBD 2, PSA 82.53, QED 0.8
Compound (SMILES): Cc1ccc(N2CCC(C)(O)CC2)nc1C(=O)Nc1c(C)cc(C(=O)O)cc1C
InChIKey: RTDXITZEQPBLLI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity against human EP4 expressed in HEK293 cells assessed as inhibition of PGE2-stimulated production of cAMP incubated for 20 mins by HTRF assay
Measurement: IC50 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 397.48, ALogP 3.31, HBA 5, HBD 3, PSA 102.76, QED 0.73
Compound (SMILES): NNc1nccc(C(=O)O)n1
InChIKey: AVMDBCMWSSIKTF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4C1
Assay: Inhibition of KDM3A (unknown origin) using substrate peptide/ascorbate/2-OG/ Fe(2) as substrate preincubated for 15 mins followed by addition of substrate peptide/ ascorbate/2-OG/ Fe(2) measured after 1 hr by AlphaLISA method
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 154.13, ALogP -0.54, HBA 5, HBD 3, PSA 101.13, QED 0.39
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)Nc1ccccc1N)CC(C)C
InChIKey: NAWGHIRDAOVKEY-HXOBKFHXSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorimetric analysis
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 463.58, ALogP 3.21, HBA 4, HBD 5, PSA 129.11, QED 0.3
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)Nc1ccc(F)cc1N)CC(C)C
InChIKey: QJVNVDLHPCTEEK-MWTRTKDXSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorimetric analysis
Measurement: IC50 = 7.75 nM (pChEMBL 8.109999656677246)
Descriptors: MW 481.57, ALogP 3.35, HBA 4, HBD 5, PSA 129.11, QED 0.28
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)Nc1ccc(C(F)(F)F)cc1N)CC(C)C
InChIKey: WWZHSSUGWUEGAB-MWTRTKDXSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorimetric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.58, ALogP 4.23, HBA 4, HBD 5, PSA 129.11, QED 0.25
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)Nc1ccc(C(=O)c2ccccc2)cc1N)CC(C)C
InChIKey: IOQAEQPACWTDSL-BTYSJIOQSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorimetric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 567.69, ALogP 4.45, HBA 5, HBD 5, PSA 146.18, QED 0.13
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)Nc1ccc(C)cc1N)CC(C)C
InChIKey: NEOSZWPXURNXSN-KOSHJBKYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorimetric analysis
Measurement: IC50 = 7297.04 nM (pChEMBL 5.139999866485596)
Descriptors: MW 477.61, ALogP 3.52, HBA 4, HBD 5, PSA 129.11, QED 0.29
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)Nc1ccc(Br)cc1N)CC(C)C
InChIKey: UMCSTBTVPQEKCN-MWTRTKDXSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorimetric analysis
Measurement: IC50 = 27.32 nM (pChEMBL 7.559999942779541)
Descriptors: MW 542.48, ALogP 3.98, HBA 4, HBD 5, PSA 129.11, QED 0.25
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)Nc1ccccc1NC(C)=O)CC(C)C
InChIKey: ZEJDXBLSERESSU-CLOONOSVSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorimetric analysis
Measurement: IC50 = 155.19 nM (pChEMBL 6.809999942779541)
Descriptors: MW 505.62, ALogP 3.59, HBA 4, HBD 5, PSA 132.19, QED 0.27
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)Nc1cccc(N)c1)CC(C)C
InChIKey: WOCNXYUBVMHACR-HXOBKFHXSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorimetric analysis
Measurement: IC50 = 13.52 nM (pChEMBL 7.869999885559082)
Descriptors: MW 463.58, ALogP 3.21, HBA 4, HBD 5, PSA 129.11, QED 0.3
Compound (SMILES): COc1cc(C)c(CNCC(NC(=O)c2cc(C)on2)c2ccccc2)cc1C
InChIKey: JWARISOWNKYPRB-UHFFFAOYSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Inhibition of human sphingosine 1-phosphate lyase after 22 hrs by umbelliferone fluorescence analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 393.49, ALogP 3.87, HBA 5, HBD 2, PSA 76.39, QED 0.61
Compound (SMILES): COc1cc(C)c(CNCC(NC(=O)c2cc(C3CC3)on2)c2ccccc2)cc1C
InChIKey: GPGPPZCHWOZQIB-UHFFFAOYSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Inhibition of human sphingosine 1-phosphate lyase after 22 hrs by umbelliferone fluorescence analysis
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 419.53, ALogP 4.44, HBA 5, HBD 2, PSA 76.39, QED 0.54
Compound (SMILES): COc1cc(C)c(CNCC(NC(=O)c2cc(C)on2)c2ccc(F)cc2)cc1C
InChIKey: GUUSHOABIYMOKQ-UHFFFAOYSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Inhibition of human sphingosine 1-phosphate lyase after 22 hrs by umbelliferone fluorescence analysis
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 411.48, ALogP 4.01, HBA 5, HBD 2, PSA 76.39, QED 0.59
Compound (SMILES): COc1cc(C)c(CNCC(NC(=O)c2cc(C)on2)c2ccncc2)cc1C
InChIKey: NXEVAQFSYPEADX-UHFFFAOYSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Inhibition of human sphingosine 1-phosphate lyase after 22 hrs by umbelliferone fluorescence analysis
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 394.48, ALogP 3.26, HBA 6, HBD 2, PSA 89.28, QED 0.61
Compound (SMILES): COc1cc(C)c(CNCC(NC(=O)c2cc(C)on2)c2ccc(CCCC(N)=O)cc2)cc1C
InChIKey: KUNCVDHORJUFRT-UHFFFAOYSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Inhibition of wild-type full-length human sphingosine 1-phosphate lyase transfected in HEK293-H cells preincubated for 30 mins followed by addition of NBD-sphingosine for 3 hrs by fluorescence analysis
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 478.59, ALogP 3.68, HBA 6, HBD 3, PSA 119.48, QED 0.37
Compound (SMILES): COc1cc(C)c(CNCC(NC(=O)c2cc(C)on2)c2ccc(C#CCO)cc2)cc1C
InChIKey: DNHSLHQHJBUNLI-UHFFFAOYSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Inhibition of wild-type full-length human sphingosine 1-phosphate lyase transfected in HEK293-H cells preincubated for 30 mins followed by addition of NBD-sphingosine for 3 hrs by fluorescence analysis
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 447.54, ALogP 3.21, HBA 6, HBD 3, PSA 96.62, QED 0.46
Compound (SMILES): CCCCOc1cc(C)c(CNCC(NC(=O)c2cc(C)on2)c2ccccc2)cc1C
InChIKey: UCUNHQRXMTUEQY-UHFFFAOYSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Inhibition of wild-type full-length human sphingosine 1-phosphate lyase transfected in HEK293-H cells preincubated for 30 mins followed by addition of NBD-sphingosine for 3 hrs by fluorescence analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 435.57, ALogP 5.04, HBA 5, HBD 2, PSA 76.39, QED 0.41
Compound (SMILES): CCOc1cc(C)c(CNCC(NC(=O)c2cc(C)on2)c2ccccc2)cc1C
InChIKey: QNCJRHLHDZRTPZ-UHFFFAOYSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Inhibition of wild-type full-length human sphingosine 1-phosphate lyase transfected in HEK293-H cells preincubated for 30 mins followed by addition of NBD-sphingosine for 3 hrs by fluorescence analysis
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 407.51, ALogP 4.26, HBA 5, HBD 2, PSA 76.39, QED 0.55
Compound (SMILES): Cc1cc(C(=O)NC(CNCc2cc(C)c(OCC(F)(F)F)cc2C)c2ccccc2)no1
InChIKey: HLXDPVXTEBHJTE-UHFFFAOYSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Inhibition of wild-type full-length human sphingosine 1-phosphate lyase transfected in HEK293-H cells preincubated for 30 mins followed by addition of NBD-sphingosine for 3 hrs by fluorescence analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 461.48, ALogP 4.8, HBA 5, HBD 2, PSA 76.39, QED 0.48
Compound (SMILES): COc1cc(C)c(CNCC(NC(=O)c2cc(C)on2)c2ccccc2)cc1C(F)(F)F
InChIKey: LTTKLFWSIJBWDU-UHFFFAOYSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Inhibition of wild-type full-length human sphingosine 1-phosphate lyase transfected in HEK293-H cells preincubated for 30 mins followed by addition of NBD-sphingosine for 3 hrs by fluorescence analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 447.46, ALogP 4.58, HBA 5, HBD 2, PSA 76.39, QED 0.53
Compound (SMILES): COc1cc(C)c(CNC[C@@H](NC(=O)c2cc(C)on2)c2ccccc2)cc1C
InChIKey: JWARISOWNKYPRB-OAQYLSRUSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Inhibition of wild-type full-length human sphingosine 1-phosphate lyase transfected in HEK293-H cells preincubated for 30 mins followed by addition of NBD-sphingosine for 3 hrs by fluorescence analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 393.49, ALogP 3.87, HBA 5, HBD 2, PSA 76.39, QED 0.61
Compound (SMILES): N#Cc1cc2cc(-c3ccccc3)n(O)c2cc1C#N
InChIKey: HIVIMKWJHWOBTQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 6920 nM (pChEMBL 5.159999847412109)
Descriptors: MW 259.27, ALogP 3.29, HBA 4, HBD 1, PSA 72.74, QED 0.68
Compound (SMILES): Cc1ccc(-c2cc3cc(C#N)c(C#N)cc3n2O)cc1
InChIKey: BRSZLKKHYLVRSD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 273.3, ALogP 3.6, HBA 4, HBD 1, PSA 72.74, QED 0.69
Compound (SMILES): COc1ccc(-c2cc3cc(C#N)c(C#N)cc3n2O)cc1
InChIKey: LSUKIEXRBOVBJN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 289.29, ALogP 3.3, HBA 5, HBD 1, PSA 81.97, QED 0.73
Compound (SMILES): N#Cc1cc2cc(-c3cccs3)n(O)c2cc1C#N
InChIKey: ARDDVKIZWZUZJC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 265.3, ALogP 3.35, HBA 5, HBD 1, PSA 72.74, QED 0.69
Compound (SMILES): COn1c(-c2ccccc2)c(C=O)c2cc(C#N)c(C#N)cc21
InChIKey: HUGWAOWWHWYINC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.31, ALogP 2.92, HBA 5, HBD 0, PSA 78.81, QED 0.7
Compound (SMILES): COn1c(-c2ccc(C)cc2)c(C=O)c2cc(C#N)c(C#N)cc21
InChIKey: QGVSBMLYPNAQEU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 74800 nM (pChEMBL 4.130000114440918)
Descriptors: MW 315.33, ALogP 3.23, HBA 5, HBD 0, PSA 78.81, QED 0.7
Compound (SMILES): COc1ccc(-c2c(C=O)c3cc(C#N)c(C#N)cc3n2OC)cc1
InChIKey: BJSUTCOTEQZKNS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.33, ALogP 2.93, HBA 6, HBD 0, PSA 88.04, QED 0.69
Compound (SMILES): COn1c(-c2ccccc2)c(CO)c2cc(C#N)c(C#N)cc21
InChIKey: WTQVRTGDBRIUSX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.32, ALogP 2.6, HBA 5, HBD 1, PSA 81.97, QED 0.81
Compound (SMILES): COn1c(-c2ccc(C)cc2)c(CO)c2cc(C#N)c(C#N)cc21
InChIKey: GLESKLHKOLLZPD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.35, ALogP 2.91, HBA 5, HBD 1, PSA 81.97, QED 0.8
Compound (SMILES): COc1ccc(-c2c(CO)c3cc(C#N)c(C#N)cc3n2OC)cc1
InChIKey: BNXHITVJRNAMLS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.35, ALogP 2.61, HBA 6, HBD 1, PSA 91.2, QED 0.79
Compound (SMILES): COn1c(-c2ccccc2)c(Br)c2cc(C#N)c(C#N)cc21
InChIKey: FPFIKYVTDSSCFP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.19, ALogP 3.87, HBA 4, HBD 0, PSA 61.74, QED 0.7
Compound (SMILES): COn1c(-c2ccc(C)cc2)c(Br)c2cc(C#N)c(C#N)cc21
InChIKey: SWCONYXTPCWMLG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 7460 nM (pChEMBL 5.130000114440918)
Descriptors: MW 366.22, ALogP 4.18, HBA 4, HBD 0, PSA 61.74, QED 0.68
Compound (SMILES): CC(=O)On1c(-c2cccs2)cc2cc(C#N)c(C#N)cc21
InChIKey: IULQLMWRXKBOJI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 307.33, ALogP 3.09, HBA 6, HBD 0, PSA 78.81, QED 0.73
Compound (SMILES): O=C(O)c1cc2cc(-c3ccccc3)n(O)c2cc1C(=O)O
InChIKey: RMLIQAFUAVUHLJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 56200 nM (pChEMBL 4.25)
Descriptors: MW 297.27, ALogP 2.94, HBA 4, HBD 3, PSA 99.76, QED 0.65
Compound (SMILES): Cc1ccc(-c2cc3cc(C(=O)O)c(C(=O)O)cc3n2O)cc1
InChIKey: JCMIPSSMXGALFX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.29, ALogP 3.25, HBA 4, HBD 3, PSA 99.76, QED 0.64
Compound (SMILES): COc1ccc(-c2cc3cc(C(=O)O)c(C(=O)O)cc3n2O)cc1
InChIKey: UVHGVIAUMYHLAQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.29, ALogP 2.95, HBA 5, HBD 3, PSA 108.99, QED 0.64
Compound (SMILES): O=C(O)c1cc2cc(-c3cccs3)n(O)c2cc1C(=O)O
InChIKey: NSVQVJYTKWKNBO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.3, ALogP 3, HBA 5, HBD 3, PSA 99.76, QED 0.65
Compound (SMILES): COC(=O)c1cc2cc(-c3ccc(OC)cc3)n(OC)c2cc1C(=O)OC
InChIKey: LRLUWRQSJMOAPC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.37, ALogP 2.95, HBA 7, HBD 0, PSA 75.99, QED 0.64
Compound (SMILES): O=C1NC(=O)c2cc3c(cc21)cc(-c1ccccc1)n3O
InChIKey: CYSSUYWYWFDEGM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 83100 nM (pChEMBL 4.079999923706055)
Descriptors: MW 278.27, ALogP 2.43, HBA 4, HBD 2, PSA 71.33, QED 0.53
Compound (SMILES): Cc1ccc(-c2cc3cc4c(cc3n2O)C(=O)NC4=O)cc1
InChIKey: ZAIQFJNDKNFVBG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 8090 nM (pChEMBL 5.090000152587891)
Descriptors: MW 292.29, ALogP 2.74, HBA 4, HBD 2, PSA 71.33, QED 0.53
Compound (SMILES): O=C1NC(=O)c2cc3c(cc21)cc(-c1cccs1)n3O
InChIKey: BDBFQCMECZCYBG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.3, ALogP 2.49, HBA 5, HBD 2, PSA 71.33, QED 0.53
Compound (SMILES): COn1c(-c2ccc(C)cc2)cc2cc3c(cc21)C(=O)NC3=O
InChIKey: KOSWSFNDTIFWRC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 581 nM (pChEMBL 6.239999771118164)
Descriptors: MW 306.32, ALogP 2.56, HBA 4, HBD 1, PSA 60.33, QED 0.74
Compound (SMILES): Cc1ccc(N(CCN2CCC(OCC(=O)O)CC2)C(=O)c2ccc3c(c2)OCO3)cc1.Cl.O
InChIKey: GHJOTLLQCTXWNP-UHFFFAOYSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Binding affinity to human FP receptor
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 440.5, ALogP 2.94, HBA 6, HBD 1, PSA 88.54, QED 0.68
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccccc2)c2nnn([C@@H]3C[C@H](c4nnn[nH]4)[C@@H](O)[C@H]3O)c2n1
InChIKey: SAVVNOCOOLKEPU-SSDGSGIASA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelets assessed as inhibition of ADP-induced platelet aggregation by microplate reader analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 494.59, ALogP 1.65, HBA 12, HBD 4, PSA 163.44, QED 0.21
Compound (SMILES): CCc1cnc(-c2cc(C#N)c(N3CC(C(=O)NS(=O)(=O)c4ccc(Cl)s4)C3)nc2C)o1
InChIKey: DQLKCWKKVZXRJB-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin) by GTPgammaS binding assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 491.98, ALogP 3.14, HBA 9, HBD 1, PSA 129.19, QED 0.56
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC(C)(C)C(=O)O)c3ccc(C)cc3n2)CC1
InChIKey: MCBLPJPMVOVJCO-SFHVURJKSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]-2-Mes-ADP from human P2Y12 receptor
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 558.59, ALogP 2.05, HBA 8, HBD 3, PSA 175.67, QED 0.39
Compound (SMILES): Fc1ccc2c(c1)c1[nH]ncc1n2-c1cccnc1
InChIKey: BPCCTTNRJCTGHS-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human MetAP2 in HUVEC cells assessed as accumulation of N-Met 14-3-3gamma after 24 hrs by western blot analysis
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 252.25, ALogP 3.04, HBA 3, HBD 1, PSA 46.5, QED 0.57
Compound (SMILES): Fc1cc2c3[nH]ncc3n(-c3cccnc3)c2cc1F
InChIKey: PEWYGTLRHLRPDV-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human MetAP2 in HUVEC cells assessed as accumulation of N-Met 14-3-3gamma after 24 hrs by western blot analysis
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 270.24, ALogP 3.18, HBA 3, HBD 1, PSA 46.5, QED 0.58
Compound (SMILES): Clc1ccc2c3[nH]ncc3n(-c3cccnc3)c2c1
InChIKey: LMOBUEBHMONFLE-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human MetAP2 in HUVEC cells assessed as accumulation of N-Met 14-3-3gamma after 24 hrs by western blot analysis
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 268.71, ALogP 3.56, HBA 3, HBD 1, PSA 46.5, QED 0.57
Compound (SMILES): Cc1nc2[nH]cnc2cc1-n1c2ccc(F)cc2c2[nH]ncc21
InChIKey: BGVWCIRYUNODHW-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human MetAP2 in HUVEC cells assessed as accumulation of N-Met 14-3-3gamma after 24 hrs by western blot analysis
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 306.3, ALogP 3.23, HBA 4, HBD 2, PSA 75.18, QED 0.5