lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1C[C@@H](c2cc(-c3c(O)ccc4c(=O)cc(-c5ccc(O)cc5)oc34)c(O)cc2O)Oc2cc(O)cc(O)c21
InChIKey: OUSRWWZUFIFHHW-SANMLTNESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using p-NPP as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by microplate reader analysis
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 540.48, ALogP 5.07, HBA 10, HBD 6, PSA 177.89, QED 0.18
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2ccc(Oc3ccnc(Nc4ccc(C#N)cc4)n3)cc21
InChIKey: PWPDVDLBHCVFAC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 Reverse transcriptase p66/p51 assessed as relative fluorescence signal after 40 mins
Measurement: IC50 = 7150 nM (pChEMBL 5.150000095367432)
Descriptors: MW 427.42, ALogP 3.92, HBA 8, HBD 2, PSA 130.13, QED 0.47
Compound (SMILES): CCCn1cc(C(=O)O)c(=O)c2ccc(Oc3ccnc(Nc4ccc(C#N)cc4)n3)cc21
InChIKey: XGICXTVYOWPHKK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 Reverse transcriptase p66/p51 assessed as relative fluorescence signal after 40 mins
Measurement: IC50 = 9120 nM (pChEMBL 5.039999961853027)
Descriptors: MW 441.45, ALogP 4.31, HBA 8, HBD 2, PSA 130.13, QED 0.43
Compound (SMILES): CCCCn1cc(C(=O)O)c(=O)c2ccc(Oc3ccnc(Nc4ccc(C#N)cc4)n3)cc21
InChIKey: JITLQAWREFBVJS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 Reverse transcriptase p66/p51 assessed as relative fluorescence signal after 40 mins
Measurement: IC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 455.47, ALogP 4.7, HBA 8, HBD 2, PSA 130.13, QED 0.39
Compound (SMILES): CC(C)Cn1cc(C(=O)O)c(=O)c2ccc(Oc3ccnc(Nc4ccc(C#N)cc4)n3)cc21
InChIKey: KBYAQTCBKSQOFZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 Reverse transcriptase p66/p51 assessed as relative fluorescence signal after 40 mins
Measurement: IC50 = 13980 nM (pChEMBL 4.849999904632568)
Descriptors: MW 455.47, ALogP 4.55, HBA 8, HBD 2, PSA 130.13, QED 0.41
Compound (SMILES): N#Cc1ccc(Nc2nccc(Oc3ccc4c(=O)c(C(=O)O)cn(C5CCCC5)c4c3)n2)cc1
InChIKey: XILYLSPXNHDXRK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 Reverse transcriptase p66/p51 assessed as relative fluorescence signal after 40 mins
Measurement: IC50 = 6080 nM (pChEMBL 5.21999979019165)
Descriptors: MW 467.49, ALogP 5.01, HBA 8, HBD 2, PSA 130.13, QED 0.4
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2ccc(Nc3ccnc(Nc4ccc(C#N)cc4)n3)cc21
InChIKey: MTRXZRAAUPGGQV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 Reverse transcriptase p66/p51 assessed as relative fluorescence signal after 40 mins
Measurement: IC50 = 7070 nM (pChEMBL 5.150000095367432)
Descriptors: MW 426.44, ALogP 3.87, HBA 8, HBD 3, PSA 132.93, QED 0.42
Compound (SMILES): CC(C)c1ccc(Cn2cc(-c3ccc(O)c(O)c3)nn2)cc1
InChIKey: LLEWMHCIOFGAJM-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to ERRgamma (unknown origin) at 20 degC by isothermal titration calorimetry
Measurement: Kd = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 309.37, ALogP 3.53, HBA 5, HBD 2, PSA 71.17, QED 0.72
Compound (SMILES): Cn1c(CN2C(=O)CN(c3ccc4oc(=O)n(C)c4c3)C2=O)cc2cnc(C(=O)N[C@H](C#N)CCCCN)nc21
InChIKey: HDLUJIFHUHSSMR-INIZCTEOSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin) using Boc-Val-Leu-Lys-MCA as substrate by fluorescence analysis
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 545.56, ALogP 1.13, HBA 11, HBD 2, PSA 185.38, QED 0.23
Compound (SMILES): CCCn1c(=O)oc2ccc(N3CC(=O)N(Cc4cc5cnc(C(=O)N[C@H](C#N)CCCCN)nc5n4C)C3=O)cc21
InChIKey: AFHYYKVDKGPGHO-SFHVURJKSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin) using Boc-Val-Leu-Lys-MCA as substrate by fluorescence analysis
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 573.61, ALogP 2.01, HBA 11, HBD 2, PSA 185.38, QED 0.2
Compound (SMILES): CC(C)Cn1c(=O)oc2ccc(N3CC(=O)N(Cc4cc5cnc(C(=O)N[C@H](C#N)CCCCN)nc5n4C)C3=O)cc21
InChIKey: YFPKTKSULNWBAQ-IBGZPJMESA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin) using Boc-Val-Leu-Lys-MCA as substrate by fluorescence analysis
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 587.64, ALogP 2.25, HBA 11, HBD 2, PSA 185.38, QED 0.2
Compound (SMILES): Cn1c(CN2C(=O)CN(c3ccc4oc(=O)n(Cc5ccncc5)c4c3)C2=O)cc2cnc(C(=O)N[C@H](C#N)CCCCN)nc21
InChIKey: CAJJCPXLMBSRJN-NRFANRHFSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin) using Boc-Val-Leu-Lys-MCA as substrate by fluorescence analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 622.65, ALogP 2.04, HBA 12, HBD 2, PSA 198.27, QED 0.16
Compound (SMILES): Cn1c(CN2C(=O)CN(c3ccc(F)cc3)C2=O)nc2ccc(C(=O)N[C@H](C#N)CCCCN)cc21
InChIKey: CBEUWSCJKHKODR-SFHVURJKSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin) using Boc-Val-Leu-Lys-MCA as substrate by fluorescence analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 491.53, ALogP 2.43, HBA 7, HBD 2, PSA 137.35, QED 0.35
Compound (SMILES): Cn1c(CN2C(=O)CN(c3ccc(Oc4ccccc4)cc3)C2=O)nc2ccc(C(=O)N[C@H](C#N)CCCCN)cc21
InChIKey: OLDACSSKZUPCOJ-QFIPXVFZSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin) using Boc-Val-Leu-Lys-MCA as substrate by fluorescence analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 565.63, ALogP 4.09, HBA 8, HBD 2, PSA 146.58, QED 0.21
Compound (SMILES): Cn1c(CN2C(=O)CN(c3ccc(Oc4ccncc4)cc3)C2=O)cc2cnc(C(=O)N[C@H](C#N)CCCCN)nc21
InChIKey: VUWUOEHACPGMRP-FQEVSTJZSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin) using Boc-Val-Leu-Lys-MCA as substrate by fluorescence analysis
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 567.61, ALogP 2.88, HBA 10, HBD 2, PSA 172.36, QED 0.2
Compound (SMILES): Cn1c(CN2C(=O)CN(c3ccc(Oc4ccncc4)cc3)C2=O)nc2ccc(C(=O)N[C@H](C#N)CCCCN)cc21
InChIKey: SOGYUURBTIQAEU-NRFANRHFSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin) using Boc-Val-Leu-Lys-MCA as substrate by fluorescence analysis
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 566.62, ALogP 3.48, HBA 9, HBD 2, PSA 159.47, QED 0.21
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nnc2c(n1)c(C)nn2-c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1
InChIKey: PTQOZTZTQUKUFX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 pre-incubated for 15 mins by stopped-flow CO2 hydration assay based Lineweaver-Burk plot method
Measurement: Ki = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 655.81, ALogP 1.46, HBA 12, HBD 0, PSA 146.96, QED 0.27
Compound (SMILES): CCOc1ccc(S(N)(=O)=O)cc1-c1nnc2c(n1)c(C)nn2-c1ccc(C)cc1
InChIKey: JVXZMBUDPUAFTH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 pre-incubated for 15 mins by stopped-flow CO2 hydration assay based Lineweaver-Burk plot method
Measurement: Ki = 77.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 424.49, ALogP 2.54, HBA 8, HBD 1, PSA 125.88, QED 0.52
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nnc2c(n1)c(C)nn2-c1ccc(C)cc1
InChIKey: CYHQRHAWKLTJOW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 pre-incubated for 15 mins by stopped-flow CO2 hydration assay based Lineweaver-Burk plot method
Measurement: Ki = 78.1 nM (pChEMBL 7.110000133514404)
Descriptors: MW 507.62, ALogP 2.83, HBA 9, HBD 0, PSA 106.34, QED 0.39
Compound (SMILES): CCOc1ccc(S(=O)(=O)NCCO)cc1-c1nnc2c(n1)c(C)nn2-c1ccc(C)cc1
InChIKey: YHADDVFZPXUAQL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 pre-incubated for 15 mins by stopped-flow CO2 hydration assay based Lineweaver-Burk plot method
Measurement: Ki = 91.5 nM (pChEMBL 7.039999961853027)
Descriptors: MW 468.54, ALogP 2.16, HBA 9, HBD 2, PSA 132.12, QED 0.4
Compound (SMILES): CCOc1ccc(S(=O)(=O)NC[C@H](C)O)cc1-c1nnc2c(n1)c(C)nn2-c1ccc(C)cc1
InChIKey: GAMWIBJAJVPQNP-HNNXBMFYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 pre-incubated for 15 mins by stopped-flow CO2 hydration assay based Lineweaver-Burk plot method
Measurement: Ki = 82.8 nM (pChEMBL 7.079999923706055)
Descriptors: MW 482.57, ALogP 2.55, HBA 9, HBD 2, PSA 132.12, QED 0.39
Compound (SMILES): CCOc1ccc(S(=O)(=O)NC[C@@H](C)O)cc1-c1nnc2c(n1)c(C)nn2-c1ccc(C)cc1
InChIKey: GAMWIBJAJVPQNP-OAHLLOKOSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 pre-incubated for 15 mins by stopped-flow CO2 hydration assay based Lineweaver-Burk plot method
Measurement: Ki = 77.8 nM (pChEMBL 7.110000133514404)
Descriptors: MW 482.57, ALogP 2.55, HBA 9, HBD 2, PSA 132.12, QED 0.39
Compound (SMILES): CCOc1ccc(S(=O)(=O)N[C@@H](C)CC)cc1-c1nnc2c(n1)c(C)nn2-c1ccc(C)cc1
InChIKey: ZNSXAPJASIYMJW-INIZCTEOSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 pre-incubated for 15 mins by stopped-flow CO2 hydration assay based Lineweaver-Burk plot method
Measurement: Ki = 77.6 nM (pChEMBL 7.110000133514404)
Descriptors: MW 480.59, ALogP 3.97, HBA 8, HBD 1, PSA 111.89, QED 0.41
Compound (SMILES): CCOc1ccc(S(=O)(=O)N[C@H](C)CC)cc1-c1nnc2c(n1)c(C)nn2-c1ccc(C)cc1
InChIKey: ZNSXAPJASIYMJW-MRXNPFEDSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 pre-incubated for 15 mins by stopped-flow CO2 hydration assay based Lineweaver-Burk plot method
Measurement: Ki = 70.3 nM (pChEMBL 7.150000095367432)
Descriptors: MW 480.59, ALogP 3.97, HBA 8, HBD 1, PSA 111.89, QED 0.41
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nnc2c(n1)c(C)nn2-c1ccc(S(=O)(=O)N2CCN(C)CC2)c(Cl)c1
InChIKey: VJAAXPKEDHFXAO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 pre-incubated for 15 mins by stopped-flow CO2 hydration assay based Lineweaver-Burk plot method
Measurement: Ki = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 690.25, ALogP 2.11, HBA 12, HBD 0, PSA 146.96, QED 0.27
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nnc2c(n1)c(C)nn2-c1ccc(Cl)cc1
InChIKey: YXOGKIQQUJWBKL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 pre-incubated for 15 mins by stopped-flow CO2 hydration assay based Lineweaver-Burk plot method
Measurement: Ki = 81.5 nM (pChEMBL 7.090000152587891)
Descriptors: MW 528.04, ALogP 3.17, HBA 9, HBD 0, PSA 106.34, QED 0.38
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCNCC2)cc1-c1nnc2c(n1)c(C)nn2-c1ccc(Cl)cc1
InChIKey: SOOAOKZUUULBMU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 pre-incubated for 15 mins by stopped-flow CO2 hydration assay based Lineweaver-Burk plot method
Measurement: Ki = 93.1 nM (pChEMBL 7.03000020980835)
Descriptors: MW 514.01, ALogP 2.83, HBA 9, HBD 1, PSA 115.13, QED 0.42
Compound (SMILES): CC[C@H](C(=O)O)N(Cc1cccnc1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: FAOKYLWYCBQYDT-MRXNPFEDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human active MMP2 using (7-methoxycoumarin-4-yl) acetyl pro-Leu-Gly-Leu-[3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl]-Ala-Arg-NH2 fluorogenic substrate assessed as fluorescent product release
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 364.42, ALogP 2.14, HBA 5, HBD 1, PSA 96.8, QED 0.77
Compound (SMILES): CC[C@@H](C(=O)O)N(Cc1cccnc1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: FAOKYLWYCBQYDT-INIZCTEOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human active MMP2 using (7-methoxycoumarin-4-yl) acetyl pro-Leu-Gly-Leu-[3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl]-Ala-Arg-NH2 fluorogenic substrate assessed as fluorescent product release
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.42, ALogP 2.14, HBA 5, HBD 1, PSA 96.8, QED 0.77
Compound (SMILES): CC[C@H](C(=O)NO)N(Cc1cccnc1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: UOJWLSDRILDSBX-MRXNPFEDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human active MMP2 using (7-methoxycoumarin-4-yl) acetyl pro-Leu-Gly-Leu-[3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl]-Ala-Arg-NH2 fluorogenic substrate assessed as fluorescent product release
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 379.44, ALogP 1.57, HBA 6, HBD 2, PSA 108.83, QED 0.53
Compound (SMILES): CC[C@@H](C(=O)NO)N(Cc1cccnc1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: UOJWLSDRILDSBX-INIZCTEOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human active MMP2 using (7-methoxycoumarin-4-yl) acetyl pro-Leu-Gly-Leu-[3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl]-Ala-Arg-NH2 fluorogenic substrate assessed as fluorescent product release
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 379.44, ALogP 1.57, HBA 6, HBD 2, PSA 108.83, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)[C@H](CCF)C(=O)O)cc1
InChIKey: ZZNYWQSQHHAWBQ-MRXNPFEDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human active MMP2 using (7-methoxycoumarin-4-yl) acetyl pro-Leu-Gly-Leu-[3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl]-Ala-Arg-NH2 fluorogenic substrate assessed as fluorescent product release
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.41, ALogP 2.09, HBA 5, HBD 1, PSA 96.8, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)[C@@H](CCF)C(=O)O)cc1
InChIKey: ZZNYWQSQHHAWBQ-INIZCTEOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human active MMP2 using (7-methoxycoumarin-4-yl) acetyl pro-Leu-Gly-Leu-[3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl]-Ala-Arg-NH2 fluorogenic substrate assessed as fluorescent product release
Measurement: IC50 = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 382.41, ALogP 2.09, HBA 5, HBD 1, PSA 96.8, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)[C@H](CCF)C(=O)NO)cc1
InChIKey: VKRNXLAHYIGGFO-MRXNPFEDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human active MMP2 using (7-methoxycoumarin-4-yl) acetyl pro-Leu-Gly-Leu-[3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl]-Ala-Arg-NH2 fluorogenic substrate assessed as fluorescent product release
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 397.43, ALogP 1.51, HBA 6, HBD 2, PSA 108.83, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)[C@@H](CCF)C(=O)NO)cc1
InChIKey: VKRNXLAHYIGGFO-INIZCTEOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human active MMP2 using (7-methoxycoumarin-4-yl) acetyl pro-Leu-Gly-Leu-[3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl]-Ala-Arg-NH2 fluorogenic substrate assessed as fluorescent product release
Measurement: IC50 = 32.8 nM (pChEMBL 7.480000019073486)
Descriptors: MW 397.43, ALogP 1.51, HBA 6, HBD 2, PSA 108.83, QED 0.49
Compound (SMILES): C=CC[C@H](C(=O)O)N(Cc1cccnc1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: FFXVPKULVPXOFT-QGZVFWFLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human active MMP2 using (7-methoxycoumarin-4-yl) acetyl pro-Leu-Gly-Leu-[3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl]-Ala-Arg-NH2 fluorogenic substrate assessed as fluorescent product release
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 376.43, ALogP 2.31, HBA 5, HBD 1, PSA 96.8, QED 0.67
Compound (SMILES): C=CC[C@@H](C(=O)O)N(Cc1cccnc1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: FFXVPKULVPXOFT-KRWDZBQOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human active MMP2 using (7-methoxycoumarin-4-yl) acetyl pro-Leu-Gly-Leu-[3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl]-Ala-Arg-NH2 fluorogenic substrate assessed as fluorescent product release
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.43, ALogP 2.31, HBA 5, HBD 1, PSA 96.8, QED 0.67
Compound (SMILES): C=CC[C@H](C(=O)NO)N(Cc1cccnc1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: ZJBBKJOUNAIIJA-QGZVFWFLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human active MMP2 using (7-methoxycoumarin-4-yl) acetyl pro-Leu-Gly-Leu-[3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl]-Ala-Arg-NH2 fluorogenic substrate assessed as fluorescent product release
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 391.45, ALogP 1.73, HBA 6, HBD 2, PSA 108.83, QED 0.38
Compound (SMILES): C=CC[C@@H](C(=O)NO)N(Cc1cccnc1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: ZJBBKJOUNAIIJA-KRWDZBQOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human active MMP2 using (7-methoxycoumarin-4-yl) acetyl pro-Leu-Gly-Leu-[3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl]-Ala-Arg-NH2 fluorogenic substrate assessed as fluorescent product release
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 391.45, ALogP 1.73, HBA 6, HBD 2, PSA 108.83, QED 0.38
Compound (SMILES): C=C(F)C[C@H](C(=O)O)N(Cc1cccnc1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: OLYCJZWCGNXHMV-QGZVFWFLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human active MMP2 using (7-methoxycoumarin-4-yl) acetyl pro-Leu-Gly-Leu-[3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl]-Ala-Arg-NH2 fluorogenic substrate assessed as fluorescent product release
Measurement: IC50 = 35700 nM (pChEMBL 4.449999809265137)
Descriptors: MW 394.42, ALogP 2.61, HBA 5, HBD 1, PSA 96.8, QED 0.7
Compound (SMILES): C=C(F)C[C@@H](C(=O)O)N(Cc1cccnc1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: OLYCJZWCGNXHMV-KRWDZBQOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human active MMP2 using (7-methoxycoumarin-4-yl) acetyl pro-Leu-Gly-Leu-[3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl]-Ala-Arg-NH2 fluorogenic substrate assessed as fluorescent product release
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.42, ALogP 2.61, HBA 5, HBD 1, PSA 96.8, QED 0.7
Compound (SMILES): C=C(F)C[C@H](C(=O)NO)N(Cc1cccnc1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: FWGLYVKGDMYORU-QGZVFWFLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human active MMP2 using (7-methoxycoumarin-4-yl) acetyl pro-Leu-Gly-Leu-[3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl]-Ala-Arg-NH2 fluorogenic substrate assessed as fluorescent product release
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 409.44, ALogP 2.03, HBA 6, HBD 2, PSA 108.83, QED 0.48
Compound (SMILES): C=C(F)C[C@@H](C(=O)NO)N(Cc1cccnc1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: FWGLYVKGDMYORU-KRWDZBQOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human active MMP2 using (7-methoxycoumarin-4-yl) acetyl pro-Leu-Gly-Leu-[3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl]-Ala-Arg-NH2 fluorogenic substrate assessed as fluorescent product release
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 409.44, ALogP 2.03, HBA 6, HBD 2, PSA 108.83, QED 0.48
Compound (SMILES): COc1ccccc1C(C)NS(=O)(=O)NC(=O)OCc1ccccc1
InChIKey: NHOVAZHAWHJCSY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of esterase activity of carbonic anhydrase 1 in human erythrocytes using PNF as substrate by spectrophotometer analysis
Measurement: Ki = 0.127 nM (pChEMBL 9.899999618530273)
Descriptors: MW 364.42, ALogP 2.52, HBA 5, HBD 2, PSA 93.73, QED 0.79
Compound (SMILES): COc1ccc(C(C)NS(=O)(=O)NC(=O)OCc2ccccc2)cc1
InChIKey: GIRLQTWFPQINCE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of esterase activity of carbonic anhydrase 1 in human erythrocytes using PNF as substrate by spectrophotometer analysis
Measurement: Ki = 0.1271 nM (pChEMBL 9.899999618530273)
Descriptors: MW 364.42, ALogP 2.52, HBA 5, HBD 2, PSA 93.73, QED 0.79
Compound (SMILES): COc1ccc(C(C)NS(=O)(=O)NC(=O)OCc2ccccc2)cc1OC
InChIKey: DYCJEZBPGBQOFM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of esterase activity of carbonic anhydrase 1 in human erythrocytes using PNF as substrate by spectrophotometer analysis
Measurement: Ki = 0.0483 nM (pChEMBL 10.319999694824219)
Descriptors: MW 394.45, ALogP 2.53, HBA 6, HBD 2, PSA 102.96, QED 0.71
Compound (SMILES): COc1ccc(OC)c(C(C)NS(=O)(=O)NC(=O)OCc2ccccc2)c1
InChIKey: FCENVZQUPSLBLT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of esterase activity of carbonic anhydrase 1 in human erythrocytes using PNF as substrate by spectrophotometer analysis
Measurement: Ki = 0.1397 nM (pChEMBL 9.859999656677246)
Descriptors: MW 394.45, ALogP 2.53, HBA 6, HBD 2, PSA 102.96, QED 0.71
Compound (SMILES): COc1cccc(OC)c1C(C)NS(=O)(=O)NC(=O)OCc1ccccc1
InChIKey: DSRVEVDNVDPNPP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of esterase activity of carbonic anhydrase 1 in human erythrocytes using PNF as substrate by spectrophotometer analysis
Measurement: Ki = 0.0459 nM (pChEMBL 10.34000015258789)
Descriptors: MW 394.45, ALogP 2.53, HBA 6, HBD 2, PSA 102.96, QED 0.71
Compound (SMILES): COc1ccccc1C(C)NS(N)(=O)=O
InChIKey: QJHWFMNMXCDMAQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of esterase activity of carbonic anhydrase 1 in human erythrocytes using PNF as substrate by spectrophotometer analysis
Measurement: Ki = 0.2747 nM (pChEMBL 9.5600004196167)
Descriptors: MW 230.29, ALogP 0.55, HBA 3, HBD 2, PSA 81.42, QED 0.79
Compound (SMILES): COc1ccc(C(C)NS(N)(=O)=O)cc1
InChIKey: DTGVYWWRVPBJJU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of esterase activity of carbonic anhydrase 1 in human erythrocytes using PNF as substrate by spectrophotometer analysis
Measurement: Ki = 0.4794 nM (pChEMBL 9.319999694824219)
Descriptors: MW 230.29, ALogP 0.55, HBA 3, HBD 2, PSA 81.42, QED 0.79
Compound (SMILES): COc1ccc(C(C)NS(N)(=O)=O)cc1OC
InChIKey: XRTLNGOFVMCPQN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of esterase activity of carbonic anhydrase 1 in human erythrocytes using PNF as substrate by spectrophotometer analysis
Measurement: Ki = 0.6571 nM (pChEMBL 9.180000305175781)
Descriptors: MW 260.31, ALogP 0.56, HBA 4, HBD 2, PSA 90.65, QED 0.81
Compound (SMILES): COc1ccc(OC)c(C(C)NS(N)(=O)=O)c1
InChIKey: JRGRJSIDGMYVHG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of esterase activity of carbonic anhydrase 1 in human erythrocytes using PNF as substrate by spectrophotometer analysis
Measurement: Ki = 0.5645 nM (pChEMBL 9.25)
Descriptors: MW 260.31, ALogP 0.56, HBA 4, HBD 2, PSA 90.65, QED 0.81
Compound (SMILES): COc1cccc(OC)c1C(C)NS(N)(=O)=O
InChIKey: RBVJRDMAESBZSC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of esterase activity of carbonic anhydrase 1 in human erythrocytes using PNF as substrate by spectrophotometer analysis
Measurement: Ki = 0.6875 nM (pChEMBL 9.15999984741211)
Descriptors: MW 260.31, ALogP 0.56, HBA 4, HBD 2, PSA 90.65, QED 0.81
Compound (SMILES): CCCCc1nc(Cl)c(C(=O)N[C@@H](Cc2ccccc2)C(=O)OC)n1C
InChIKey: YSPAKWMWSFPXDS-AWEZNQCLSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit lung ACE assessed as hippuryl-histidyl-leucine hydrolysis after 30 mins by colorimetric method
Measurement: IC50 = 647 nM (pChEMBL 6.190000057220459)
Descriptors: MW 377.87, ALogP 2.93, HBA 5, HBD 1, PSA 73.22, QED 0.72
Compound (SMILES): CCCCc1nc(Cl)c(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OC)n1C
InChIKey: CJUAPWRCTQMEIM-INIZCTEOSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit lung ACE assessed as hippuryl-histidyl-leucine hydrolysis after 30 mins by colorimetric method
Measurement: IC50 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 416.91, ALogP 3.41, HBA 5, HBD 2, PSA 89.01, QED 0.55
Compound (SMILES): CCCCc1nc(Cl)c(C(=O)N[C@H](C(=O)O)[C@H](C)CC)n1C
InChIKey: GTCDDBZIEKAAGW-KOLCDFICSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit lung ACE assessed as hippuryl-histidyl-leucine hydrolysis after 30 mins by colorimetric method
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 329.83, ALogP 2.65, HBA 4, HBD 2, PSA 84.22, QED 0.77
Compound (SMILES): CCCCc1nc(Cl)c(C(=O)N[C@@H](CCSC)C(=O)O)n1C
InChIKey: FKINCRVYAPJWGX-VIFPVBQESA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit lung ACE assessed as hippuryl-histidyl-leucine hydrolysis after 30 mins by colorimetric method
Measurement: IC50 = 657 nM (pChEMBL 6.179999828338623)
Descriptors: MW 347.87, ALogP 2.35, HBA 5, HBD 2, PSA 84.22, QED 0.72
Compound (SMILES): CCCCc1nc(Cl)c(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)n1C
InChIKey: OUUUZZUBFNSEHN-ZDUSSCGKSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit lung ACE assessed as hippuryl-histidyl-leucine hydrolysis after 30 mins by colorimetric method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 363.85, ALogP 2.84, HBA 4, HBD 2, PSA 84.22, QED 0.75
Compound (SMILES): COC(=O)CNC(=O)c1ccccc1N
InChIKey: WUEWXIYBCCMGMU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAO-A using serotonin substrate after 60 mins by fluorimetric method
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 208.22, ALogP 0.17, HBA 4, HBD 2, PSA 81.42, QED 0.55
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1N
InChIKey: HZVGUBDYHMPDKD-HNNXBMFYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAO-A using serotonin substrate after 60 mins by fluorimetric method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 298.34, ALogP 1.78, HBA 4, HBD 2, PSA 81.42, QED 0.65
Compound (SMILES): COC(=O)CCNC(=O)c1ccccc1N
InChIKey: YHXGSAACRUKPHL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAO-A using serotonin substrate after 60 mins by fluorimetric method
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 222.24, ALogP 0.56, HBA 4, HBD 2, PSA 81.42, QED 0.58
Compound (SMILES): COC(=O)CCCNC(=O)c1ccccc1N
InChIKey: UXPQNZRSONCPNQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAO-A using serotonin substrate after 60 mins by fluorimetric method
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 236.27, ALogP 0.95, HBA 4, HBD 2, PSA 81.42, QED 0.45
Compound (SMILES): COC(=O)CCCCCNC(=O)c1ccccc1N
InChIKey: UEHHEHHWSPOLIS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAO-A using serotonin substrate after 60 mins by fluorimetric method
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 264.32, ALogP 1.73, HBA 4, HBD 2, PSA 81.42, QED 0.45
Compound (SMILES): COC(=O)CN1C(=O)c2ccccc2NC1c1ccccc1
InChIKey: DOWIQYAWVKNFFV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAO-A using serotonin substrate after 60 mins by fluorimetric method
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 296.33, ALogP 2.43, HBA 4, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): COC(=O)CN1C(=O)c2ccccc2NC1c1ccc2c(c1)OCO2
InChIKey: PIUKNEXPHWYYNS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAO-A using serotonin substrate after 60 mins by fluorimetric method
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 340.34, ALogP 2.15, HBA 6, HBD 1, PSA 77.1, QED 0.86
Compound (SMILES): COC(=O)CN1C(=O)c2ccccc2NC1c1ccco1
InChIKey: CAPSUKJNXLQYLL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAO-A using serotonin substrate after 60 mins by fluorimetric method
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 286.29, ALogP 2.02, HBA 5, HBD 1, PSA 71.78, QED 0.87
Compound (SMILES): COC(=O)CN1C(=O)c2ccccc2NC1c1ccc(Cl)cc1
InChIKey: RDWIFSOGBVTTPU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondria MAO-B using benzylamine substrate after 60 mins by fluorimetric method
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 330.77, ALogP 3.08, HBA 4, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): COC(=O)CN1C(=O)c2ccccc2NC1c1ccc(OC)cc1
InChIKey: DDILXOBJAWVRQY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAO-A using serotonin substrate after 60 mins by fluorimetric method
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 326.35, ALogP 2.43, HBA 5, HBD 1, PSA 67.87, QED 0.87
Compound (SMILES): COC(=O)C(C)N1C(=O)c2ccccc2NC1c1ccccc1
InChIKey: DHVYNXNFGIFYMA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAO-A using serotonin substrate after 60 mins by fluorimetric method
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 310.35, ALogP 2.81, HBA 4, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): COC(=O)C(C)N1C(=O)c2ccccc2NC1c1ccc2c(c1)OCO2
InChIKey: MKCWQWYIYCCVRR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondria MAO-B using benzylamine substrate after 60 mins by fluorimetric method
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 354.36, ALogP 2.54, HBA 6, HBD 1, PSA 77.1, QED 0.85
Compound (SMILES): COC(=O)C(C)N1C(=O)c2ccccc2NC1c1ccco1
InChIKey: OJXDSRRTHMAVNJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondria MAO-B using benzylamine substrate after 60 mins by fluorimetric method
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 300.31, ALogP 2.41, HBA 5, HBD 1, PSA 71.78, QED 0.88
Compound (SMILES): COC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2NC1c1ccco1
InChIKey: UVRKKHKVZQMXHK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAO-A using serotonin substrate after 60 mins by fluorimetric method
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 376.41, ALogP 3.63, HBA 5, HBD 1, PSA 71.78, QED 0.69
Compound (SMILES): COC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2NC1c1ccc(Cl)cc1
InChIKey: OMPCUOMTQJRQEV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAO-A using serotonin substrate after 60 mins by fluorimetric method
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 420.9, ALogP 4.69, HBA 4, HBD 1, PSA 58.64, QED 0.61
Compound (SMILES): NNC(=O)CN1C(=O)c2ccccc2NC1c1ccccc1
InChIKey: XAPWKEPCKBPRQZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAO-A using serotonin substrate after 60 mins by fluorimetric method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 296.33, ALogP 1.24, HBA 4, HBD 3, PSA 87.46, QED 0.45
Compound (SMILES): NNC(=O)CN1C(=O)c2ccccc2NC1c1ccc2c(c1)OCO2
InChIKey: GMNWJNNDLRAAGW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondria MAO-B using benzylamine substrate after 60 mins by fluorimetric method
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 340.34, ALogP 0.97, HBA 6, HBD 3, PSA 105.92, QED 0.44
Compound (SMILES): NNC(=O)CN1C(=O)c2ccccc2NC1c1ccco1
InChIKey: MDQVGUSMCWOBIW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAO-A using serotonin substrate after 60 mins by fluorimetric method
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 286.29, ALogP 0.84, HBA 5, HBD 3, PSA 100.6, QED 0.44
Compound (SMILES): NNC(=O)CN1C(=O)c2ccccc2NC1c1ccc(Cl)cc1
InChIKey: DCRLTCCXTYECFD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAO-A using serotonin substrate after 60 mins by fluorimetric method
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 330.78, ALogP 1.9, HBA 4, HBD 3, PSA 87.46, QED 0.46
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2CC(=O)NN)cc1
InChIKey: KRZHXLUCOXEZIG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAO-A using serotonin substrate after 60 mins by fluorimetric method
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 326.36, ALogP 1.25, HBA 5, HBD 3, PSA 96.69, QED 0.45
Compound (SMILES): CC(C(=O)NN)N1C(=O)c2ccccc2NC1c1ccco1
InChIKey: VWOUMUDPLYRCMR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAO-A using serotonin substrate after 60 mins by fluorimetric method
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 300.32, ALogP 1.22, HBA 5, HBD 3, PSA 100.6, QED 0.45
Compound (SMILES): NNC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2NC1c1ccco1
InChIKey: OMVFMNKSGDKVJB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAO-A using serotonin substrate after 60 mins by fluorimetric method
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 376.42, ALogP 2.45, HBA 5, HBD 3, PSA 100.6, QED 0.36
Compound (SMILES): NNC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2NC1c1ccc(Cl)cc1
InChIKey: KYZAPWFNINYHOC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAO-A using serotonin substrate after 60 mins by fluorimetric method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 420.9, ALogP 3.51, HBA 4, HBD 3, PSA 87.46, QED 0.33
Compound (SMILES): COC(=O)CCN1C(=O)c2ccccc2NC1c1ccccc1
InChIKey: DMTGZBZEVHRGNT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAO-A using serotonin substrate after 60 mins by fluorimetric method
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 310.35, ALogP 2.82, HBA 4, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): COC(=O)CCN1C(=O)c2ccccc2NC1c1ccc2c(c1)OCO2
InChIKey: SRTNBIMFQNCLAB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAO-A using serotonin substrate after 60 mins by fluorimetric method
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 354.36, ALogP 2.54, HBA 6, HBD 1, PSA 77.1, QED 0.85
Compound (SMILES): COC(=O)CCN1C(=O)c2ccccc2NC1c1ccc(Cl)cc1
InChIKey: SANXXXFZXQUPCS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAO-A using serotonin substrate after 60 mins by fluorimetric method
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 344.8, ALogP 3.47, HBA 4, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): COC(=O)CCCN1C(=O)c2ccccc2NC1c1ccccc1
InChIKey: MCPCXAXRBJEOCZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAO-A using serotonin substrate after 60 mins by fluorimetric method
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 324.38, ALogP 3.21, HBA 4, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): COC(=O)CCCN1C(=O)c2ccccc2NC1c1ccc2c(c1)OCO2
InChIKey: UAFKHKMLMDSULZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAO-A using serotonin substrate after 60 mins by fluorimetric method
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 368.39, ALogP 2.94, HBA 6, HBD 1, PSA 77.1, QED 0.82
Compound (SMILES): COC(=O)CCCN1C(=O)c2ccccc2NC1c1ccco1
InChIKey: DDJFFSYVOLFJRE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAO-A using serotonin substrate after 60 mins by fluorimetric method
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 314.34, ALogP 2.8, HBA 5, HBD 1, PSA 71.78, QED 0.86
Compound (SMILES): COC(=O)CCCCCN1C(=O)c2ccccc2NC1c1ccc2c(c1)OCO2
InChIKey: OJGXGARHMUIPAJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAO-A using serotonin substrate after 60 mins by fluorimetric method
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 396.44, ALogP 3.72, HBA 6, HBD 1, PSA 77.1, QED 0.57
Compound (SMILES): COC(=O)CCCCCN1C(=O)c2ccccc2NC1c1ccc(Cl)cc1
InChIKey: RTJIQNVMLFXIFM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAO-A using serotonin substrate after 60 mins by fluorimetric method
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 386.88, ALogP 4.64, HBA 4, HBD 1, PSA 58.64, QED 0.56
Compound (SMILES): COC(=O)CCCCCNC(=O)c1ccccc1/N=C/c1ccccc1
InChIKey: DFNHUEVSCJUYNI-XQNSMLJCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAO-A using serotonin substrate after 60 mins by fluorimetric method
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 352.43, ALogP 3.9, HBA 4, HBD 1, PSA 67.76, QED 0.42
Compound (SMILES): NNC(=O)CCN1C(=O)c2ccccc2NC1c1ccccc1
InChIKey: GLVFDUUGWHVGPR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAO-A using serotonin substrate after 60 mins by fluorimetric method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 310.36, ALogP 1.63, HBA 4, HBD 3, PSA 87.46, QED 0.45
Compound (SMILES): NNC(=O)CCN1C(=O)c2ccccc2NC1c1ccc2c(c1)OCO2
InChIKey: AVCIQLBYDUPNKG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAO-A using serotonin substrate after 60 mins by fluorimetric method
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 354.37, ALogP 1.36, HBA 6, HBD 3, PSA 105.92, QED 0.43
Compound (SMILES): NNC(=O)CCN1C(=O)c2ccccc2NC1c1ccc(Cl)cc1
InChIKey: XLEOGICALPFXRA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAO-A using serotonin substrate after 60 mins by fluorimetric method
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 344.8, ALogP 2.29, HBA 4, HBD 3, PSA 87.46, QED 0.45
Compound (SMILES): NNC(=O)CCCN1C(=O)c2ccccc2NC1c1ccccc1
InChIKey: FUTBTWGGBOEDFH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAO-A using serotonin substrate after 60 mins by fluorimetric method
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 324.38, ALogP 2.02, HBA 4, HBD 3, PSA 87.46, QED 0.45
Compound (SMILES): NNC(=O)CCCN1C(=O)c2ccccc2NC1c1ccc2c(c1)OCO2
InChIKey: NUJBATKKAFINQJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAO-A using serotonin substrate after 60 mins by fluorimetric method
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 368.39, ALogP 1.75, HBA 6, HBD 3, PSA 105.92, QED 0.42
Compound (SMILES): NNC(=O)CCCN1C(=O)c2ccccc2NC1c1ccco1
InChIKey: SDTAGCSRBFXRMA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAO-A using serotonin substrate after 60 mins by fluorimetric method
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 314.35, ALogP 1.62, HBA 5, HBD 3, PSA 100.6, QED 0.44
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccc(NCc2ncccc2OC)cc1
InChIKey: CNHQYKLFVBDEEN-MRXNPFEDSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using benzylamine as substrate incubated for 15 mins prior to substrate addition measured after 20 mins by fluorescence plate reader analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 323.44, ALogP 3.2, HBA 4, HBD 1, PSA 37.39, QED 0.76
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccc(NCc2ncccc2C)cc1
InChIKey: DPJIZGMQABAQFZ-QGZVFWFLSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using benzylamine as substrate incubated for 15 mins prior to substrate addition measured after 20 mins by fluorescence plate reader analysis
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 307.44, ALogP 3.5, HBA 3, HBD 1, PSA 28.16, QED 0.79
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccc(NCc2ccccc2O)cc1
InChIKey: UNDNUVUSNMDJBY-MRXNPFEDSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using benzylamine as substrate incubated for 15 mins prior to substrate addition measured after 20 mins by fluorescence plate reader analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 308.43, ALogP 3.5, HBA 3, HBD 2, PSA 35.5, QED 0.77
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccc(NCc2cccc(OC)c2O)cc1
InChIKey: LYVTYFKGODVFPH-MRXNPFEDSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using benzylamine as substrate incubated for 15 mins prior to substrate addition measured after 20 mins by fluorescence plate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 338.45, ALogP 3.51, HBA 4, HBD 2, PSA 44.73, QED 0.72
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccc(NCc2ccc(OC)cc2O)cc1
InChIKey: BMQVUFRMBVYZMI-MRXNPFEDSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using benzylamine as substrate incubated for 15 mins prior to substrate addition measured after 20 mins by fluorescence plate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 338.45, ALogP 3.51, HBA 4, HBD 2, PSA 44.73, QED 0.72
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccc(NCc2cc(OC)ccc2O)cc1
InChIKey: UYBCOVGYWOKASH-MRXNPFEDSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using benzylamine as substrate incubated for 15 mins prior to substrate addition measured after 20 mins by fluorescence plate reader analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 338.45, ALogP 3.51, HBA 4, HBD 2, PSA 44.73, QED 0.72
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccc(NCc2cc(N(C)C)ccc2O)cc1
InChIKey: OWKHVJSXKXDNQV-QGZVFWFLSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using benzylamine as substrate incubated for 15 mins prior to substrate addition measured after 20 mins by fluorescence plate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 351.49, ALogP 3.57, HBA 4, HBD 2, PSA 38.74, QED 0.71
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccc(NCc2cc(Cl)ccc2O)cc1
InChIKey: NCRTZFIWCSFNKA-OAHLLOKOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using benzylamine as substrate incubated for 15 mins prior to substrate addition measured after 20 mins by fluorescence plate reader analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 342.87, ALogP 4.15, HBA 3, HBD 2, PSA 35.5, QED 0.74
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccc(NCc2cc(F)ccc2O)cc1
InChIKey: UEMDIVVGGXLWPI-OAHLLOKOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using benzylamine as substrate incubated for 15 mins prior to substrate addition measured after 20 mins by fluorescence plate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 326.42, ALogP 3.64, HBA 3, HBD 2, PSA 35.5, QED 0.76
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccc(NCc2cc([N+](=O)[O-])ccc2O)cc1
InChIKey: FZYWKJGVKLJEOJ-OAHLLOKOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using benzylamine as substrate incubated for 15 mins prior to substrate addition measured after 20 mins by fluorescence plate reader analysis
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 353.42, ALogP 3.41, HBA 5, HBD 2, PSA 78.64, QED 0.43