lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#C/N=C(\NCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccn1
InChIKey: OXXWZHKBQVSZRB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat corpora striatum dopamine D1 receptor after 15 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 416.45, ALogP 3.13, HBA 5, HBD 1, PSA 67.55, QED 0.34
Compound (SMILES): N#C/N=C(\NCCCN1CCN(c2ncccn2)CC1)c1ccccn1
InChIKey: DLTDRUFHRWCSNO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from Sprague-Dawley rat brain cortex serotonin 5-HT2C receptor after 15 mins by liquid scintillation counting in presence of 5-HT2A blocker, spiperone
Measurement: Ki = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 350.43, ALogP 0.9, HBA 7, HBD 1, PSA 93.33, QED 0.36
Compound (SMILES): N#C/N=C(\NCCCN1CCN(c2ccccn2)CC1)c1ccccn1
InChIKey: RYRUUOFCTXRLPJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from Sprague-Dawley rat brain cortex serotonin 5-HT2C receptor after 15 mins by liquid scintillation counting in presence of 5-HT2A blocker, spiperone
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 349.44, ALogP 1.51, HBA 6, HBD 1, PSA 80.44, QED 0.37
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCOc1ccccc1O)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: APFMVHLDNRSRQO-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE using acetylcholine as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 472.52, ALogP 4.64, HBA 6, HBD 1, PSA 70.26, QED 0.31
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCCOc1ccccc1O)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: NEZFYLWJKRTGDZ-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE using acetylcholine as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 486.54, ALogP 5.03, HBA 6, HBD 1, PSA 70.26, QED 0.28
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCc1cccc(O)c1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: JBZHKWVRGKGHOY-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE using acetylcholine as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 442.49, ALogP 4.41, HBA 5, HBD 1, PSA 61.03, QED 0.46
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCOc1cccc(O)c1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: ANUYLZYSWAXKSV-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE using acetylcholine as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 898 nM (pChEMBL 6.050000190734863)
Descriptors: MW 472.52, ALogP 4.64, HBA 6, HBD 1, PSA 70.26, QED 0.31
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCCOc1cccc(O)c1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: UWKFXYFAOVZELA-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE using acetylcholine as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 486.54, ALogP 5.03, HBA 6, HBD 1, PSA 70.26, QED 0.28
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCOc1ccc(O)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: RIUXXUICEHGRRL-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE using acetylcholine as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 472.52, ALogP 4.64, HBA 6, HBD 1, PSA 70.26, QED 0.31
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCCOc1ccc(O)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: NRGQRZMFZUWWIM-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE using acetylcholine as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 486.54, ALogP 5.03, HBA 6, HBD 1, PSA 70.26, QED 0.28
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCC(=O)NCCc1c[nH]c2ccccc12)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: ZKVFILCCWDFUOF-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE using acetylcholine as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 536.61, ALogP 4.7, HBA 5, HBD 2, PSA 85.69, QED 0.28
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCC(=O)NCCc1c[nH]c2ccc(C)cc12)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: YAKZEJWTGDPQHB-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE using acetylcholine as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 550.64, ALogP 5.01, HBA 5, HBD 2, PSA 85.69, QED 0.27
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CCOc3c(OC)ccc4cc5[n+](cc34)CCc3cc4c(cc3-5)OCO4)c2c1.[Br-]
InChIKey: XAFMMPUWWKKXEA-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE using acetylcholine as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 566.63, ALogP 4.71, HBA 6, HBD 2, PSA 94.92, QED 0.25
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCOc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)ccc1O.[Br-]
InChIKey: NSJTWHOVHMRXLL-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE using acetylcholine as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 556.59, ALogP 4.83, HBA 8, HBD 1, PSA 96.56, QED 0.14
Compound (SMILES): CC(C)(C)OC(=O)N1CCCn2c(c3c(=O)n(-c4ccccc4Cl)[nH]c3cc2=O)C1
InChIKey: QAGPTTNFAWOFFR-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Antagonist activity at human NOX4 expressed in CHO cell membrane coexpressing tetracylin repressor assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 430.89, ALogP 3.27, HBA 6, HBD 1, PSA 89.33, QED 0.64
Compound (SMILES): Cl.O=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCCNC3
InChIKey: VIDIRPAVSFGJPZ-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Antagonist activity at human NOX4 expressed in CHO cell membrane coexpressing tetracylin repressor assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 330.78, ALogP 1.63, HBA 5, HBD 2, PSA 71.82, QED 0.71
Compound (SMILES): Cl.O=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCN(Cc1ccccc1)C3
InChIKey: VFCRQPPNEGELGP-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Antagonist activity at human NOX4 expressed in CHO cell membrane coexpressing tetracylin repressor assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 406.87, ALogP 3.15, HBA 5, HBD 1, PSA 63.03, QED 0.57
Compound (SMILES): Cl.O=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCCN(Cc1ccccc1)C3
InChIKey: DSRNDKNGQPKUQR-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Antagonist activity at human NOX4 expressed in CHO cell membrane coexpressing tetracylin repressor assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 420.9, ALogP 3.54, HBA 5, HBD 1, PSA 63.03, QED 0.55
Compound (SMILES): COc1ccccc1-n1[nH]c2cc(=O)n3c(c2c1=O)CN(Cc1ccccc1)CCC3.Cl
InChIKey: ONZNUMAYBHMEKG-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Antagonist activity at human NOX4 expressed in CHO cell membrane coexpressing tetracylin repressor assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 416.48, ALogP 2.9, HBA 6, HBD 1, PSA 72.26, QED 0.56
Compound (SMILES): Cl.O=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCCN(Cc1ccccc1Cl)C3
InChIKey: HTWSRPVBPBFPNO-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Antagonist activity at human NOX4 expressed in CHO cell membrane coexpressing tetracylin repressor assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 455.35, ALogP 4.19, HBA 5, HBD 1, PSA 63.03, QED 0.5
Compound (SMILES): Cl.O=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCCN(Cc1cccc(Cl)c1)C3
InChIKey: KQHYVPKLMMPCCH-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Antagonist activity at human NOX4 expressed in CHO cell membrane coexpressing tetracylin repressor assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 455.35, ALogP 4.19, HBA 5, HBD 1, PSA 63.03, QED 0.5
Compound (SMILES): Cl.O=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCCN(Cc1ccc(Cl)cc1)C3
InChIKey: POJGVYYEBJSDJK-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Antagonist activity at human NOX4 expressed in CHO cell membrane coexpressing tetracylin repressor assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 455.35, ALogP 4.19, HBA 5, HBD 1, PSA 63.03, QED 0.5
Compound (SMILES): COc1ccccc1CN1CCCn2c(c3c(=O)n(-c4ccccc4Cl)[nH]c3cc2=O)C1.Cl
InChIKey: LTPSFBJZHUEMDP-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Antagonist activity at human NOX4 expressed in CHO cell membrane coexpressing tetracylin repressor assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 450.93, ALogP 3.55, HBA 6, HBD 1, PSA 72.26, QED 0.52
Compound (SMILES): COc1cccc(CN2CCCn3c(c4c(=O)n(-c5ccccc5Cl)[nH]c4cc3=O)C2)c1.Cl
InChIKey: OLYAETSYYDQEHW-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Antagonist activity at human NOX4 expressed in CHO cell membrane coexpressing tetracylin repressor assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 450.93, ALogP 3.55, HBA 6, HBD 1, PSA 72.26, QED 0.52
Compound (SMILES): COc1ccc(CN2CCCn3c(c4c(=O)n(-c5ccccc5Cl)[nH]c4cc3=O)C2)cc1.Cl
InChIKey: ZMQLESHDQPJCFC-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Antagonist activity at human NOX4 expressed in CHO cell membrane coexpressing tetracylin repressor assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 450.93, ALogP 3.55, HBA 6, HBD 1, PSA 72.26, QED 0.52
Compound (SMILES): Cl.O=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCCN(Cc1ccoc1)C3
InChIKey: HFRQYJDSQNBVQZ-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Antagonist activity at human NOX4 expressed in CHO cell membrane coexpressing tetracylin repressor assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 410.86, ALogP 3.13, HBA 6, HBD 1, PSA 76.17, QED 0.56
Compound (SMILES): Cl.O=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCCN(Cc1cccnc1)C3
InChIKey: ZZBWPWGBVSWJIP-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Antagonist activity at human NOX4 expressed in CHO cell membrane coexpressing tetracylin repressor assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 421.89, ALogP 2.93, HBA 6, HBD 1, PSA 75.92, QED 0.55
Compound (SMILES): Cl.O=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCCN(Cc1ccccn1)C3
InChIKey: XGFASMLKXQVMSA-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Antagonist activity at human NOX4 expressed in CHO cell membrane coexpressing tetracylin repressor assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 421.89, ALogP 2.93, HBA 6, HBD 1, PSA 75.92, QED 0.55
Compound (SMILES): COc1ccccc1-n1[nH]c2cc(=O)n3c(c2c1=O)CN(Cc1ccccn1)CCC3.Cl
InChIKey: LPZWUBIPUGXPKD-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Antagonist activity at human NOX4 expressed in CHO cell membrane coexpressing tetracylin repressor assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 417.47, ALogP 2.29, HBA 7, HBD 1, PSA 85.15, QED 0.55
Compound (SMILES): COc1cccc(CN2CCCn3c(c4c(=O)n(-c5ccccc5OC)[nH]c4cc3=O)C2)c1.Cl
InChIKey: JXBITYJTZMZJFK-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Antagonist activity at human NOX4 expressed in CHO cell membrane coexpressing tetracylin repressor assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 446.51, ALogP 2.9, HBA 7, HBD 1, PSA 81.49, QED 0.51
Compound (SMILES): O=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCOC3
InChIKey: FQIOOGDMVOLMFS-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Antagonist activity at human NOX4 expressed in CHO cell membrane coexpressing tetracylin repressor assessed as inhibition of ROS production after 20 mins by cell-free amplex red assay
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 317.73, ALogP 1.66, HBA 5, HBD 1, PSA 69.02, QED 0.74
Compound (SMILES): O=C(O)c1cccc(-n2cc(-c3cc4ccccc4oc3=O)[nH]c2=S)c1
InChIKey: URQNIKFTQMJDKH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP14 catalytic domain using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate pre-incubated for 4 hrs before substrate addition measured every 15 secs for 15 mins by fluorimetry
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 364.38, ALogP 4.01, HBA 5, HBD 2, PSA 88.23, QED 0.42
Compound (SMILES): O=C(O)CCCN1C(=O)S/C(=C\C=C\c2ccccc2)C1=O
InChIKey: MXDNHABTSLQECK-VEJZVKIUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate pre-incubated for 4 hrs before substrate addition measured every 15 secs for 15 mins by fluorimetry
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 317.37, ALogP 3.14, HBA 4, HBD 1, PSA 74.68, QED 0.82
Compound (SMILES): O=C(O)COc1ccccc1/C=C1/NC(=S)NC1=O
InChIKey: KKYDQVAGMODEPF-VMPITWQZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate pre-incubated for 4 hrs before substrate addition measured every 15 secs for 15 mins by fluorimetry
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 278.29, ALogP 0.5, HBA 4, HBD 3, PSA 87.66, QED 0.55
Compound (SMILES): NC(=O)[C@@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: XGFIVOHFTMYGLC-JZVHMONDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Wistar rat brain homogenates by liquid scintillation counting analysis
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 699.81, ALogP -0.14, HBA 8, HBD 8, PSA 234.84, QED 0.15
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2nc(N)n3nc(-c4ccco4)nc3n2)CC1
InChIKey: FFKLHJYZHKRSKU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.42, ALogP 1.42, HBA 10, HBD 1, PSA 127.91, QED 0.69
Compound (SMILES): Nc1nc(N2CCCC2)nc2nc(-c3ccco3)nn12
InChIKey: BNQUWJCMFCDGRZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 271.28, ALogP 0.96, HBA 8, HBD 1, PSA 98.37, QED 0.74
Compound (SMILES): CC(C)(C)OC(=O)NCCNc1nc(NCCNC(=O)OC(C)(C)C)n2nc(-c3ccco3)nc2n1
InChIKey: WBPQESSCKHAZEZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 503.56, ALogP 2.65, HBA 12, HBD 4, PSA 169.83, QED 0.32
Compound (SMILES): CC(C)(C)OC(=O)NCCNc1nc(N)n2nc(-c3ccco3)nc2n1
InChIKey: NIGWYZLYSQCKNA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [I125]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 360.38, ALogP 1.3, HBA 10, HBD 3, PSA 145.49, QED 0.57
Compound (SMILES): CC(C)(C)OC(=O)NCC1CCC(CNc2nc(N)n3nc(-c4ccco4)nc3n2)CC1
InChIKey: UCZLQVGNTQBEQA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: IC50 = 7140 nM (pChEMBL 5.150000095367432)
Descriptors: MW 442.52, ALogP 3.1, HBA 10, HBD 3, PSA 145.49, QED 0.52
Compound (SMILES): CC(C)(C)OC(=O)NCCCNc1nc(N)n2nc(-c3ccco3)nc2n1
InChIKey: FUBARNMNIIXZSL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 374.41, ALogP 1.69, HBA 10, HBD 3, PSA 145.49, QED 0.55
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCNc1nc(N)n2nc(-c3ccco3)nc2n1
InChIKey: XYMYZZXRLDMNPU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.46, ALogP 2.47, HBA 10, HBD 3, PSA 145.49, QED 0.48
Compound (SMILES): CC(C)(C)OC(=O)NCCOCCOCCNc1nc(N)n2nc(-c3ccco3)nc2n1
InChIKey: AELSDQALOKPCDU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.48, ALogP 1.33, HBA 12, HBD 3, PSA 163.95, QED 0.36
Compound (SMILES): Nc1nc(N2CCN(Cc3ccc(F)cc3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: WXWZVUNSJJMEPR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.41, ALogP 1.82, HBA 9, HBD 1, PSA 101.61, QED 0.56
Compound (SMILES): Nc1nc(N2CCN(Cc3ccc(Br)cc3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: ZBBRDBZBUORDFW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.32, ALogP 2.45, HBA 9, HBD 1, PSA 101.61, QED 0.5
Compound (SMILES): NCCOCCOCCNc1nc(N)n2nc(-c3ccco3)nc2n1.O=C(O)C(F)(F)F
InChIKey: KGDLLISPKXHEEU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.37, ALogP -0.23, HBA 11, HBD 3, PSA 151.64, QED 0.42
Compound (SMILES): Nc1nc(N2CCN(C(=O)Cc3ccc(Br)cc3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: OEUIERDESVHOBI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [I125]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 483.33, ALogP 2.02, HBA 9, HBD 1, PSA 118.68, QED 0.47
Compound (SMILES): Nc1nc(N2CCN(C(=O)Cc3ccccc3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: CKNQBBJKRSXMPU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.43, ALogP 1.25, HBA 9, HBD 1, PSA 118.68, QED 0.54
Compound (SMILES): Nc1nc(N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: OVELLJQEKSXRSC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [I125]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 438.88, ALogP 1.91, HBA 9, HBD 1, PSA 118.68, QED 0.51
Compound (SMILES): NCC1CCC(CNc2nc(N)n3nc(-c4ccco4)nc3n2)CC1.O=C(O)C(F)(F)F
InChIKey: BRPVMXOSXHPOPQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 342.41, ALogP 1.54, HBA 9, HBD 3, PSA 133.18, QED 0.64
Compound (SMILES): NCCCCCNc1nc(N)n2nc(-c3ccco3)nc2n1.O=C(O)C(F)(F)F
InChIKey: WZYCFLKBOIUVGA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.34, ALogP 0.9, HBA 9, HBD 3, PSA 133.18, QED 0.55
Compound (SMILES): Nc1nc(N2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: JJJCYECCFBECJK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 480.53, ALogP 2.84, HBA 9, HBD 1, PSA 118.68, QED 0.41
Compound (SMILES): Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OC(F)C(=O)O
InChIKey: AHNGEGAQWSRCBH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in COS-1 cells after 24 hrs by luciferase reporter gene-based luminometric analysis
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 471.5, ALogP 6.5, HBA 5, HBD 1, PSA 59.42, QED 0.32
Compound (SMILES): CCc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OC(F)C(=O)O
InChIKey: MWUIJLQFJILUBA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in COS-1 cells after 24 hrs by luciferase reporter gene-based luminometric analysis
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 485.52, ALogP 6.75, HBA 5, HBD 1, PSA 59.42, QED 0.28
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CSc1ccc(OC(F)C(=O)O)c(C(C)C)c1
InChIKey: WRZALALVRQNRMV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in COS-1 cells after 24 hrs by luciferase reporter gene-based luminometric analysis
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 499.55, ALogP 7.31, HBA 5, HBD 1, PSA 59.42, QED 0.26
Compound (SMILES): CC/C=C\C/C=C\C/C=C\C/C=C\CC/C=C/C=C/C(=O)O
InChIKey: ATSYWCBYQOTHJC-CKWOIFSBSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in COS-1 cells after 24 hrs by luciferase reporter gene-based luminometric analysis
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 300.44, ALogP 5.77, HBA 1, HBD 1, PSA 37.3, QED 0.21
Compound (SMILES): CCCCCCCCc1ccc([C@H]2CC[C@H]([N+](C)(C)CCC)CC2)cc1.[I-]
InChIKey: YGGCLYHAJDEFPH-UAYJJFOUSA-M
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant SphK2 expressed in baculovirus infected Sf9 cells using D-erythro-sphingosine as substrate and [32gammaP]ATP by scintillation counting
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 358.63, ALogP 7.1, HBA 0, HBD 0, PSA 0, QED 0.29
Compound (SMILES): Nc1nc(O)nc2nc(-c3ccco3)nn12
InChIKey: LELZVPCSZAASEG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 218.18, ALogP 0.07, HBA 8, HBD 2, PSA 115.36, QED 0.59
Compound (SMILES): Nc1nc(N)n2nc(-c3ccco3)nc2n1
InChIKey: ABNZWLHJBSTFHF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 217.19, ALogP -0.06, HBA 8, HBD 2, PSA 121.15, QED 0.59
Compound (SMILES): Nc1nc(NC(=O)c2ccccc2)n2nc(-c3ccco3)nc2n1
InChIKey: JLGTWNQIHBNLLS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: IC50 = 7060 nM (pChEMBL 5.150000095367432)
Descriptors: MW 321.3, ALogP 1.61, HBA 8, HBD 2, PSA 124.23, QED 0.59
Compound (SMILES): Cn1c(=O)c2c(nc(SCc3ccccc3)n2C)n(C)c1=O
InChIKey: LKHBCOZTKMDQEV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate by fluorescence assay
Measurement: IC50 = 8220 nM (pChEMBL 5.079999923706055)
Descriptors: MW 316.39, ALogP 1.26, HBA 7, HBD 0, PSA 61.82, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(nc(SCCc3ccccc3)n2C)n(C)c1=O
InChIKey: BZPSFTGQEZGZRX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect cell microsome assessed as 4-hydroxyquinoline formation using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 330.41, ALogP 1.31, HBA 7, HBD 0, PSA 61.82, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(nc(SCc3ccc(Cl)cc3)n2C)n(C)c1=O
InChIKey: WYVAFDXXXLTIGO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate by fluorescence assay
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 350.83, ALogP 1.92, HBA 7, HBD 0, PSA 61.82, QED 0.68
Compound (SMILES): O=c1c2cccnc2[nH]c(=S)n1-c1ccccc1
InChIKey: ZWIFJDMIIROEBY-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P58215
Assay: Inhibition of recombinant human LOXL3 expressed in CHO cells using diaminopentane as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorimetric method
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 255.3, ALogP 2.44, HBA 4, HBD 1, PSA 50.68, QED 0.68
Compound (SMILES): Cc1cc(C)cc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(-c3cn4c(n3)sc3ccccc34)cc2)c1
InChIKey: IICYDPYXPYNZCH-NDEPHWFRSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of Met-mediated tumorigenesis in HGF-stimulated human GTL16 cells assessed as impairment in anchorage-independent growth by soft agar growth assay
Measurement: IC50 = 7725 nM (pChEMBL 5.110000133514404)
Descriptors: MW 558.71, ALogP 6.74, HBA 5, HBD 2, PSA 75.5, QED 0.22
Compound (SMILES): O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(-c2cn3c(n2)sc2ccccc23)cc1
InChIKey: WUCNRALGPZNATI-SANMLTNESA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of Met-mediated tumorigenesis in HGF-stimulated human GTL16 cells assessed as impairment in anchorage-independent growth by soft agar growth assay
Measurement: IC50 = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 666.65, ALogP 8.16, HBA 5, HBD 2, PSA 75.5, QED 0.16
Compound (SMILES): O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(-c2cn3c(n2)sc2ccccc23)cc1
InChIKey: WUCNRALGPZNATI-AREMUKBSSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of Met-mediated tumorigenesis in HGF-stimulated human GTL16 cells assessed as impairment in anchorage-independent growth by soft agar growth assay
Measurement: IC50 = 1194 nM (pChEMBL 5.920000076293945)
Descriptors: MW 666.65, ALogP 8.16, HBA 5, HBD 2, PSA 75.5, QED 0.16
Compound (SMILES): C(\COC(c1ccccc1)c1ccccc1)=C1\C[C@H]2CC[C@@H](C1)N2Cc1ccccc1.O=C(O)C(=O)O
InChIKey: RMZMSJGYLOQRCS-QGYRMPPVSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat brain cortex membranes after 1 hr
Measurement: Ki = 1393 nM (pChEMBL 5.860000133514404)
Descriptors: MW 409.57, ALogP 6.55, HBA 2, HBD 0, PSA 12.47, QED 0.41
Compound (SMILES): CCN1[C@@H]2CC[C@H]1C/C(=C/COC(c1ccc(F)cc1)c1ccc(F)cc1)C2.O=C(O)C(=O)O
InChIKey: KBXXWKNSPWXAQX-FFFKNYPOSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat brain cortex membranes after 1 hr
Measurement: Ki = 3577 nM (pChEMBL 5.449999809265137)
Descriptors: MW 383.48, ALogP 5.64, HBA 2, HBD 0, PSA 12.47, QED 0.6
Compound (SMILES): CCCN1[C@@H]2CC[C@H]1C/C(=C/COC(c1ccc(F)cc1)c1ccc(F)cc1)C2.O=C(O)C(=O)O
InChIKey: IKGDPWJFXIJTLW-ZNTXWWGHSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat brain cortex membranes after 1 hr
Measurement: Ki = 2847 nM (pChEMBL 5.550000190734863)
Descriptors: MW 397.51, ALogP 6.03, HBA 2, HBD 0, PSA 12.47, QED 0.53
Compound (SMILES): C=CCN1[C@@H]2CC[C@H]1C/C(=C/COC(c1ccc(F)cc1)c1ccc(F)cc1)C2.O=C(O)C(=O)O
InChIKey: UNIFRFLZBBRVBX-ZNTXWWGHSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat brain cortex membranes after 1 hr
Measurement: Ki = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 395.49, ALogP 5.81, HBA 2, HBD 0, PSA 12.47, QED 0.55
Compound (SMILES): Fc1ccc(C(OC/C=C2\C[C@H]3CC[C@@H](C2)N3CC2CC2)c2ccc(F)cc2)cc1.O=C(O)C(=O)O
InChIKey: JAMWEOPEKTUWJV-GACQHHNUSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat brain cortex membranes after 1 hr
Measurement: Ki = 2502 nM (pChEMBL 5.599999904632568)
Descriptors: MW 409.52, ALogP 6.03, HBA 2, HBD 0, PSA 12.47, QED 0.52
Compound (SMILES): Fc1ccc(CN2[C@@H]3CC[C@H]2C/C(=C/COC(c2ccccc2)c2ccccc2)C3)cc1.O=C(O)C(=O)O
InChIKey: UURQLUWWWXNVON-RPTTVYDMSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat brain cortex membranes after 1 hr
Measurement: Ki = 3336 nM (pChEMBL 5.480000019073486)
Descriptors: MW 427.56, ALogP 6.69, HBA 2, HBD 0, PSA 12.47, QED 0.39
Compound (SMILES): Fc1ccc(CN2[C@@H]3CC[C@H]2C/C(=C/COC(c2ccc(F)cc2)c2ccc(F)cc2)C3)cc1.O=C(O)C(=O)O
InChIKey: XVCWVJBOZFDKTO-MGVVAYHOSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat brain cortex membranes after 1 hr
Measurement: Ki = 3151 nM (pChEMBL 5.5)
Descriptors: MW 463.54, ALogP 6.96, HBA 2, HBD 0, PSA 12.47, QED 0.35
Compound (SMILES): Clc1ccc(CN2[C@@H]3CC[C@H]2C/C(=C/COC(c2ccccc2)c2ccccc2)C3)cc1.O=C(O)C(=O)O
InChIKey: QIPHPHGBEBFWRI-RPTTVYDMSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat brain cortex membranes after 1 hr
Measurement: Ki = 2714 nM (pChEMBL 5.570000171661377)
Descriptors: MW 444.02, ALogP 7.2, HBA 2, HBD 0, PSA 12.47, QED 0.36
Compound (SMILES): Fc1ccc(C(OC/C=C2\C[C@H]3CC[C@@H](C2)N3Cc2ccc(Cl)cc2)c2ccc(F)cc2)cc1.O=C(O)C(=O)O
InChIKey: PPQQZMBAVYVDGL-MGVVAYHOSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat brain cortex membranes after 1 hr
Measurement: Ki = 5297 nM (pChEMBL 5.28000020980835)
Descriptors: MW 480, ALogP 7.48, HBA 2, HBD 0, PSA 12.47, QED 0.33
Compound (SMILES): Cc1ccc(CN2[C@@H]3CC[C@H]2C/C(=C/COC(c2ccccc2)c2ccccc2)C3)cc1.O=C(O)C(=O)O
InChIKey: LZLULAIICGLSAE-DCKLOEGPSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat brain cortex membranes after 1 hr
Measurement: Ki = 1772 nM (pChEMBL 5.75)
Descriptors: MW 423.6, ALogP 6.85, HBA 2, HBD 0, PSA 12.47, QED 0.39
Compound (SMILES): Cc1ccc(CN2[C@@H]3CC[C@H]2C/C(=C/COC(c2ccc(F)cc2)c2ccc(F)cc2)C3)cc1.O=C(O)C(=O)O
InChIKey: ILYNEYQNIKGVKV-PUKVUZBXSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat brain cortex membranes after 1 hr
Measurement: Ki = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 459.58, ALogP 7.13, HBA 2, HBD 0, PSA 12.47, QED 0.35
Compound (SMILES): COc1ccc(-c2sc(/N=C/c3ccc(N(C)CCC#N)cc3)c(C#N)c2C)cc1OC
InChIKey: UZBOQGXUHIEDSC-LQKURTRISA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 444.56, ALogP 5.71, HBA 7, HBD 0, PSA 81.64, QED 0.42
Compound (SMILES): COc1ccc(-c2sc(/N=C/c3ccc(-c4ccccc4)cc3)c(C#N)c2C)cc1OC
InChIKey: DPVYRXNZNFJFRP-STBIYBPSSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 438.55, ALogP 7.03, HBA 5, HBD 0, PSA 54.61, QED 0.3
Compound (SMILES): CCOCCOc1cccc(C(=O)NCCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: BBDKMDPFSHNKJZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 441.57, ALogP 3.05, HBA 6, HBD 1, PSA 63.27, QED 0.51
Compound (SMILES): CCOCCOc1cccc(C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: GJEUOGHJJUBVHW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 455.6, ALogP 3.44, HBA 6, HBD 1, PSA 63.27, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2cccc(OCCOCCOCCOCCOc3cccc(C(=O)NCCCN4CCN(c5ccccc5OC)CC4)c3)c2)CC1
InChIKey: HFOIDKHQFBQZMF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 897.13, ALogP 5.1, HBA 13, HBD 2, PSA 135.77, QED 0.07
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cccc(OCCOCCOCCOCCOc3cccc(C(=O)NCCCCN4CCN(c5ccccc5OC)CC4)c3)c2)CC1
InChIKey: LEFBFLOSCAEZAG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 925.18, ALogP 5.88, HBA 13, HBD 2, PSA 135.77, QED 0.06
Compound (SMILES): CCOCCOCc1ccc(C(=O)NCCCN2CCN(c3ccccc3OC)CC2)cc1
InChIKey: HMLJHBVGLCIEGH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 455.6, ALogP 3.19, HBA 6, HBD 1, PSA 63.27, QED 0.47
Compound (SMILES): CCOCCOCc1ccc(C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)cc1
InChIKey: CTWFQXKVAMVTEI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 469.63, ALogP 3.58, HBA 6, HBD 1, PSA 63.27, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2ccc(COCCOCCOCCOCCOCc3ccc(C(=O)NCCCN4CCN(c5ccccc5OC)CC4)cc3)cc2)CC1
InChIKey: LLJNHDOQJFYFCL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 925.18, ALogP 5.37, HBA 13, HBD 2, PSA 135.77, QED 0.07
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(COCCOCCOCCOCCOCc3ccc(C(=O)NCCCCN4CCN(c5ccccc5OC)CC4)cc3)cc2)CC1
InChIKey: BYUVKVSQQDHYKB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 953.23, ALogP 6.15, HBA 13, HBD 2, PSA 135.77, QED 0.05
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2ccc(COCCOCCOCCOCCOCCOCc3ccc(C(=O)NCCCN4CCN(c5ccccc5OC)CC4)cc3)cc2)CC1
InChIKey: OBFPDOMCBFUMBH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 969.23, ALogP 5.39, HBA 14, HBD 2, PSA 145, QED 0.06
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(COCCOCCOCCOCCOCCOCc3ccc(C(=O)NCCCCN4CCN(c5ccccc5OC)CC4)cc3)cc2)CC1
InChIKey: OTFGIKBDQRIECS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 997.29, ALogP 6.17, HBA 14, HBD 2, PSA 145, QED 0.05
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2ccc(COCCOCCOCCOCCOCCOCCOCc3ccc(C(=O)NCCCN4CCN(c5ccccc5OC)CC4)cc3)cc2)CC1
InChIKey: JPDDFPJRGRBBJU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1013.29
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(COCCOCCOCCOCCOCCOCCOCc3ccc(C(=O)NCCCCN4CCN(c5ccccc5OC)CC4)cc3)cc2)CC1
InChIKey: KXMILNJJEHWZPF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 1041.34
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2ccc(COCCOCCOCCOCCOCCOCCOCCOCCOCc3ccc(C(=O)NCCCN4CCN(c5ccccc5OC)CC4)cc3)cc2)CC1
InChIKey: FKPUMTSFODZMAY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1101.39
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(COCCOCCOCCOCCOCCOCCOCCOCCOCc3ccc(C(=O)NCCCCN4CCN(c5ccccc5OC)CC4)cc3)cc2)CC1
InChIKey: AMKQYZPSQCPQGB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1129.45
Compound (SMILES): CCOCCOc1ccn2ncc(C(=O)NCCCN3CCN(c4ccccc4OC)CC3)c2c1
InChIKey: BEYYMPWIMDYWDO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 481.6, ALogP 2.7, HBA 8, HBD 1, PSA 80.57, QED 0.4
Compound (SMILES): CCOCCOc1ccn2ncc(C(=O)NCCCCN3CCN(c4ccccc4OC)CC3)c2c1
InChIKey: PKJVDKUHFZYEMN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 495.62, ALogP 3.09, HBA 8, HBD 1, PSA 80.57, QED 0.37
Compound (SMILES): CCOCCOCc1ccn2ncc(C(=O)NCCCN3CCN(c4ccccc4OC)CC3)c2c1
InChIKey: BBOKZSYVAQYXBY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 495.62, ALogP 2.84, HBA 8, HBD 1, PSA 80.57, QED 0.37
Compound (SMILES): CCOCCOCc1ccn2ncc(C(=O)NCCCCN3CCN(c4ccccc4OC)CC3)c2c1
InChIKey: WCIPIDQYCIFSCP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 509.65, ALogP 3.23, HBA 8, HBD 1, PSA 80.57, QED 0.33
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2cnn3ccc(OCCOCCOCCOCCOc4ccn5ncc(C(=O)NCCCN6CCN(c7ccccc7OC)CC6)c5c4)cc23)CC1
InChIKey: SKOOZXVTNXFHFP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 977.18, ALogP 4.39, HBA 17, HBD 2, PSA 170.37, QED 0.07
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cnn3ccc(OCCOCCOCCOCCOc4ccn5ncc(C(=O)NCCCCN6CCN(c7ccccc7OC)CC6)c5c4)cc23)CC1
InChIKey: OSAOKFNDHSEFAK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 1005.23
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2cnn3ccc(COCCOCCOCCOCCOCc4ccn5ncc(C(=O)NCCCN6CCN(c7ccccc7OC)CC6)c5c4)cc23)CC1
InChIKey: YOPFVVBZYPEBHX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 1005.23
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cnn3ccc(COCCOCCOCCOCCOCc4ccn5ncc(C(=O)NCCCCN6CCN(c7ccccc7OC)CC6)c5c4)cc23)CC1
InChIKey: XPOABVKSLRGZDM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 1033.28
Compound (SMILES): Cc1cc(-c2cccc(C(=O)c3ccc(F)c(O)c3)n2)ccc1O
InChIKey: QDDLZOOWBSJEFI-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human cytosolic 17beta-HSD1 in cell-free system using [2,4,6,7-3H]E1 as substrate after 10 mins by radioflow detector
Measurement: IC50 = 22395 nM (pChEMBL 4.650000095367432)
Descriptors: MW 323.32, ALogP 3.84, HBA 4, HBD 2, PSA 70.42, QED 0.72
Compound (SMILES): Cc1cc(-c2ccc(C(=O)c3ccc(F)c(O)c3)cc2)ccc1O
InChIKey: SNTRAHWDNCHXDM-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human cytosolic 17beta-HSD1 in cell-free system using [2,4,6,7-3H]E1 as substrate after 10 mins by radioflow detector
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 322.34, ALogP 4.44, HBA 3, HBD 2, PSA 57.53, QED 0.7
Compound (SMILES): Cc1cc(-c2ccc(C(=O)c3ccc(F)c(O)c3)nc2)ccc1O
InChIKey: JQDVIGWRHWNFEZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human cytosolic 17beta-HSD1 in cell-free system using [2,4,6,7-3H]E1 as substrate after 10 mins by radioflow detector
Measurement: IC50 = 1272 nM (pChEMBL 5.900000095367432)
Descriptors: MW 323.32, ALogP 3.84, HBA 4, HBD 2, PSA 70.42, QED 0.72
Compound (SMILES): Cc1cc(-c2cccc(C(=O)c3cccc(O)c3)n2)ccc1O
InChIKey: NGQMBQMFXPKAJC-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human cytosolic 17beta-HSD1 in cell-free system using [2,4,6,7-3H]E1 as substrate after 10 mins by radioflow detector
Measurement: IC50 = 19646 nM (pChEMBL 4.710000038146973)
Descriptors: MW 305.33, ALogP 3.7, HBA 4, HBD 2, PSA 70.42, QED 0.72
Compound (SMILES): CC(C)(C)CC(c1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1)N1CCC(C(F)(F)F)CC1
InChIKey: IUQFLLUDDADQCI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.54, ALogP 7.75, HBA 2, HBD 1, PSA 40.54, QED 0.4
Compound (SMILES): CCOCCOCc1ccc(N2CCN(CCCCNC(=O)c3ccccc3)CC2)c(OC)c1
InChIKey: CYHIQHDBFGBIFJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 469.63, ALogP 3.58, HBA 6, HBD 1, PSA 63.27, QED 0.43