lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(CNC(=O)N(CCCN(C)C)c2ccc(-c3cn[nH]c3)cc2)c1
InChIKey: DRJCOKUHDWASCK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay
Measurement: IC50 = 3324 nM (pChEMBL 5.480000019073486)
Descriptors: MW 407.52, ALogP 3.75, HBA 4, HBD 2, PSA 73.49, QED 0.57
Compound (SMILES): COc1cccc(CN(C)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIKey: MTJPSOHLRSAFBG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: Inhibition of MRCKalpha (unknown origin) using LCD-AKRRRRLSSLRA-NH2 as substrate after 75 mins by luminescence assay in presence of [33P]ATP
Measurement: IC50 = 1853 nM (pChEMBL 5.730000019073486)
Descriptors: MW 336.4, ALogP 3.75, HBA 3, HBD 2, PSA 70.25, QED 0.75
Compound (SMILES): CCN(Cc1cccc(OC)c1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1
InChIKey: BYSZAXBFQDKJJO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 350.42, ALogP 4.14, HBA 3, HBD 2, PSA 70.25, QED 0.7
Compound (SMILES): COc1cccc(CN(C(=O)Nc2ccc(-c3cn[nH]c3)cc2)C2CC2)c1
InChIKey: VHFZXRIRWFIOFR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 362.43, ALogP 4.28, HBA 3, HBD 2, PSA 70.25, QED 0.69
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@@]1(OC(=O)CCC)[C@H]2OC(=O)[C@@]1(C)O
InChIKey: ARWTVHVQANENHV-OEPDNIQBSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Binding affinity to SERCA1a in sarcoplasmic reticulum vesicles of rabbit skeletal muscle after 2.5 to 6 mins by spectrophotometric analysis
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 720.85, ALogP 5.28, HBA 13, HBD 1, PSA 178.03, QED 0.07
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@@]1(OC(=O)CCCCC)[C@H]2OC(=O)[C@@]1(C)O
InChIKey: ZDAQFASDEQBRLM-YNYWTGOMSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Binding affinity to SERCA1a in sarcoplasmic reticulum vesicles of rabbit skeletal muscle after 2.5 to 6 mins by spectrophotometric analysis
Measurement: Kd = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 748.91, ALogP 6.06, HBA 13, HBD 1, PSA 178.03, QED 0.06
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@@]1(OC(=O)C(C)C)[C@H]2OC(=O)[C@@]1(C)O
InChIKey: OKFYKIYLGJLUFS-BHKCYLJASA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Binding affinity to SERCA1a in sarcoplasmic reticulum vesicles of rabbit skeletal muscle after 2.5 to 6 mins by spectrophotometric analysis
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 720.85, ALogP 5.13, HBA 13, HBD 1, PSA 178.03, QED 0.08
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@@]1(OC(=O)CCCCCCC)[C@H]2OC(=O)[C@@]1(C)O
InChIKey: QHZSDIAVHJLLHA-UOLUXOSNSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Binding affinity to SERCA1a in sarcoplasmic reticulum vesicles of rabbit skeletal muscle after 2.5 to 6 mins by spectrophotometric analysis
Measurement: Kd = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 776.96, ALogP 6.84, HBA 13, HBD 1, PSA 178.03, QED 0.04
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@@]1(OC(C)=O)[C@H]2OC(=O)[C@@]1(C)O
InChIKey: GMIIFQPLBPYVHM-WZVYUBMSSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Binding affinity to SERCA1a in sarcoplasmic reticulum vesicles of rabbit skeletal muscle after 2.5 to 6 mins by spectrophotometric analysis
Measurement: Kd = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 692.8, ALogP 4.5, HBA 13, HBD 1, PSA 178.03, QED 0.09
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2O[C@H](OC(C)=O)[C@@]1(C)OC(C)=O
InChIKey: FNOLUJQLGKBTIB-PFKYOASBSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Binding affinity to SERCA1a in sarcoplasmic reticulum vesicles of rabbit skeletal muscle after 2.5 to 6 mins by spectrophotometric analysis
Measurement: Kd = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 736.85, ALogP 4.86, HBA 14, HBD 1, PSA 187.26, QED 0.08
Compound (SMILES): COc1cc(O)c2c(=O)c(OC)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@](O)(CO)[C@H]4O)c(OC)c3)oc2c1
InChIKey: LKWVXFHHDXFBRZ-ZFYFIJDHSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin) assessed as reduction in 6-methoxy-2-naphthaldehyde formation using PHOME as substrate measured after 40 mins by fluorescence photometry analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 638.58, ALogP -1.17, HBA 16, HBD 7, PSA 236.43, QED 0.14
Compound (SMILES): NC(=O)C1=C(N)C(=O)C=C(Nc2ccccc2O)C1=O
InChIKey: PAYLFJFRBIHGBV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 20 mins by scintillation counting
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 273.25, ALogP -0.46, HBA 6, HBD 4, PSA 135.51, QED 0.33
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@H]3[C@]4(CC[C@]5(C)[C@@H]([C@H](C)CC(=O)C=C(C)C)CC[C@@]35C)C[C@]4(CCC(=O)O)[C@H]12
InChIKey: ZDQKEBHQSZETLM-VVYDSIJPSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase assessed as decrease in incorporation of [3H]TTP into polyA template
Measurement: IC50 = 85700 nM (pChEMBL 4.070000171661377)
Descriptors: MW 482.66, ALogP 6.12, HBA 4, HBD 1, PSA 80.67, QED 0.35
Compound (SMILES): C=C(C(=O)O)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC(=O)C=C(C)C)CC[C@@]24C)C[C@]13CCC(=O)O
InChIKey: DOSVOFXLQSKXJN-ULLQBVCOSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase assessed as decrease in incorporation of [3H]TTP into polyA template
Measurement: IC50 = 68700 nM (pChEMBL 4.159999847412109)
Descriptors: MW 484.68, ALogP 6.67, HBA 3, HBD 2, PSA 91.67, QED 0.36
Compound (SMILES): CC(=O)C1=CCC[C@@H]2CC[C@H]1N2
InChIKey: SGNXVBOIDPPRJJ-PSASIEDQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR (unknown origin)
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 165.24, ALogP 1.42, HBA 2, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): CC(=O)C1=CC[C@@H]2CC[C@H]1N2
InChIKey: DYSCFNKIZDWMSK-VXNVDRBHSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]methyllycaconitine from alpha7 nAChR (unknown origin)
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 151.21, ALogP 1.03, HBA 2, HBD 1, PSA 29.1, QED 0.61
Compound (SMILES): CCC(C)C(=O)N[C@H]1CCN2CCC[C@H]12
InChIKey: JBALUFGTAJXLSF-QXXIUIOUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR from rat hippocampus
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 210.32, ALogP 1.39, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): CCC(=O)N[C@H]1CCCN2CCCC[C@@H]12
InChIKey: LHQNLHGTLICUHG-QWRGUYRKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex
Measurement: Ki = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 210.32, ALogP 1.53, HBA 2, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): CCC(=O)N[C@H]1CCCN2CCCC[C@H]12
InChIKey: LHQNLHGTLICUHG-WDEREUQCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex
Measurement: Ki = 6150 nM (pChEMBL 5.210000038146973)
Descriptors: MW 210.32, ALogP 1.53, HBA 2, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): CC(C)C(=O)N[C@H]1CCCN2CCCC[C@@H]12
InChIKey: MCMIYTCDHIMTIE-RYUDHWBXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex
Measurement: Ki = 6810 nM (pChEMBL 5.170000076293945)
Descriptors: MW 224.35, ALogP 1.78, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): CC(C)C(=O)N[C@H]1CCCN2CCCC[C@H]12
InChIKey: MCMIYTCDHIMTIE-NWDGAFQWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex
Measurement: Ki = 6050 nM (pChEMBL 5.21999979019165)
Descriptors: MW 224.35, ALogP 1.78, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): CC(C)C(=O)N[C@H]1CCN2CCCC[C@@H]12
InChIKey: YQMSHMLJUFBQKQ-QWRGUYRKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR from rat hippocampus
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 210.32, ALogP 1.39, HBA 2, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): CC(C)C(=O)N[C@@H]1CCN2CCCC[C@@H]12
InChIKey: YQMSHMLJUFBQKQ-MNOVXSKESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 210.32, ALogP 1.39, HBA 2, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): O=C(/C=C(O)/C=C/c1ccccc1)c1ccccc1O
InChIKey: NQLCKTLOSJVDJM-SEBJLUHNSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BT1-TN-5B1-4 cells assessed as inhibition of production of hydrogen peroxide from p-tyramine after 15 mins by Amplex Red assay
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 266.3, ALogP 3.73, HBA 3, HBD 2, PSA 57.53, QED 0.38
Compound (SMILES): O=C(/C=C(O)/C=C/c1ccccc1)c1cc(F)ccc1O
InChIKey: ZRQGBYJMEXFUNN-SQKGQWCESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BT1-TN-5B1-4 cells assessed as inhibition of production of hydrogen peroxide from p-tyramine after 15 mins by Amplex Red assay
Measurement: IC50 = 50.44 nM (pChEMBL 7.300000190734863)
Descriptors: MW 284.29, ALogP 3.87, HBA 3, HBD 2, PSA 57.53, QED 0.39
Compound (SMILES): COc1cc(/C=C/C(O)=C/C(=O)c2c(O)cccc2OC)ccc1O
InChIKey: INLRBKGCQYPRIU-ANFDWSRQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BT1-TN-5B1-4 cells assessed as inhibition of production of hydrogen peroxide from p-tyramine after 15 mins by Amplex Red assay
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 342.35, ALogP 3.45, HBA 6, HBD 3, PSA 96.22, QED 0.32
Compound (SMILES): O=C(/C=C(O)/C=C/c1ccc([N+](=O)[O-])cc1)c1ccccc1O
InChIKey: DCVWWVHIWOOFFL-KSMSJBKCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BT1-TN-5B1-4 cells assessed as inhibition of production of hydrogen peroxide from p-tyramine after 15 mins by Amplex Red assay
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 311.29, ALogP 3.64, HBA 5, HBD 2, PSA 100.67, QED 0.22
Compound (SMILES): Cc1ccc(/C=C/C(O)=C/C(=O)c2ccccc2O)cc1
InChIKey: QQDYQVNXXMTQTI-JWIYKGGMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BT1-TN-5B1-4 cells assessed as inhibition of production of hydrogen peroxide from p-tyramine after 15 mins by Amplex Red assay
Measurement: IC50 = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 280.32, ALogP 4.04, HBA 3, HBD 2, PSA 57.53, QED 0.38
Compound (SMILES): O=C(/C=C(O)/C=C/c1ccc(O)cc1)c1ccccc1O
InChIKey: CMCZZCXSRJJHPK-KSMSJBKCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BT1-TN-5B1-4 cells assessed as inhibition of production of hydrogen peroxide from p-tyramine after 15 mins by Amplex Red assay
Measurement: IC50 = 26.46 nM (pChEMBL 7.579999923706055)
Descriptors: MW 282.3, ALogP 3.44, HBA 4, HBD 3, PSA 77.76, QED 0.35
Compound (SMILES): O=C(/C=C(O)/C=C/c1ccc(O)c(O)c1)c1ccccc1O
InChIKey: KKEASVWIFJMKDD-RFALSVCPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BT1-TN-5B1-4 cells assessed as inhibition of production of hydrogen peroxide from p-tyramine after 15 mins by Amplex Red assay
Measurement: IC50 = 654.32 nM (pChEMBL 6.179999828338623)
Descriptors: MW 298.29, ALogP 3.14, HBA 5, HBD 4, PSA 97.99, QED 0.23
Compound (SMILES): COc1ccc(C(=O)/C=C/C=C/c2ccc(Cl)cc2)c(O)c1
InChIKey: KEWYTAVDXXWXTN-ZUVMSYQZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BT1-TN-5B1-4 cells assessed as inhibition of production of hydrogen peroxide from p-tyramine after 15 mins by Amplex Red assay
Measurement: IC50 = 4.51 nM (pChEMBL 8.350000381469727)
Descriptors: MW 314.77, ALogP 4.51, HBA 3, HBD 1, PSA 46.53, QED 0.5
Compound (SMILES): O=C(/C=C/C=C/c1ccc(Cl)cc1)c1ccc(O)cc1O
InChIKey: KFSHJLWFYLYSAX-ZPUQHVIOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BT1-TN-5B1-4 cells assessed as inhibition of production of hydrogen peroxide from p-tyramine after 15 mins by Amplex Red assay
Measurement: IC50 = 11.35 nM (pChEMBL 7.949999809265137)
Descriptors: MW 300.74, ALogP 4.2, HBA 3, HBD 2, PSA 57.53, QED 0.51
Compound (SMILES): O=C(/C=C/C=C/c1ccccc1)c1cc(F)ccc1O
InChIKey: PXFNGAKTKXJZDI-KBXRYBNXSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BT1-TN-5B1-4 cells assessed as inhibition of production of hydrogen peroxide from p-tyramine after 15 mins by Amplex Red assay
Measurement: IC50 = 75.84 nM (pChEMBL 7.119999885559082)
Descriptors: MW 268.29, ALogP 3.98, HBA 2, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): COc1ccc(/C=C/C=C/C(=O)c2cc(F)ccc2O)cc1
InChIKey: FWJFIJRBMKKYGS-ZUVMSYQZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BT1-TN-5B1-4 cells assessed as inhibition of production of hydrogen peroxide from p-tyramine after 15 mins by Amplex Red assay
Measurement: IC50 = 725.92 nM (pChEMBL 6.139999866485596)
Descriptors: MW 298.31, ALogP 3.99, HBA 3, HBD 1, PSA 46.53, QED 0.52
Compound (SMILES): COc1ccc(/C=C/C=C/C(=O)c2ccccc2O)cc1
InChIKey: DPPZMBMQSSNDFR-JHMJBTLWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BT1-TN-5B1-4 cells assessed as inhibition of production of hydrogen peroxide from p-tyramine after 15 mins by Amplex Red assay
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 280.32, ALogP 3.85, HBA 3, HBD 1, PSA 46.53, QED 0.51
Compound (SMILES): COc1ccc(/C=C/C=C/C(=O)c2ccccc2O)cc1OC
InChIKey: SWSJPYJJQMTBMQ-DLYLGUBQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BT1-TN-5B1-4 cells assessed as inhibition of production of hydrogen peroxide from p-tyramine after 15 mins by Amplex Red assay
Measurement: IC50 = 14610 nM (pChEMBL 4.829999923706055)
Descriptors: MW 310.35, ALogP 3.86, HBA 4, HBD 1, PSA 55.76, QED 0.5
Compound (SMILES): COc1cc(/C=C/C=C/C(=O)c2ccccc2O)ccc1O
InChIKey: AWAUDSUGWZKWGZ-JHMJBTLWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BT1-TN-5B1-4 cells assessed as inhibition of production of hydrogen peroxide from p-tyramine after 15 mins by Amplex Red assay
Measurement: IC50 = 501.66 nM (pChEMBL 6.300000190734863)
Descriptors: MW 296.32, ALogP 3.56, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): COc1cc(/C=C/C=C/C(=O)c2c(O)cccc2OC)ccc1O
InChIKey: RIGZPCRKJLUEOF-XOKGJFMYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BT1-TN-5B1-4 cells assessed as inhibition of production of hydrogen peroxide from p-tyramine after 15 mins by Amplex Red assay
Measurement: IC50 = 486.35 nM (pChEMBL 6.309999942779541)
Descriptors: MW 326.35, ALogP 3.57, HBA 5, HBD 2, PSA 75.99, QED 0.48
Compound (SMILES): COc1ccc(/C=C/C=C/C(=O)c2c(O)cccc2O)cc1OC
InChIKey: DJBTZEALBIODHH-XOKGJFMYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BT1-TN-5B1-4 cells assessed as inhibition of production of hydrogen peroxide from p-tyramine after 15 mins by Amplex Red assay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 326.35, ALogP 3.57, HBA 5, HBD 2, PSA 75.99, QED 0.48
Compound (SMILES): COc1cc(/C=C/C=C/C(=O)c2c(O)cccc2O)ccc1O
InChIKey: DMTUEDOQORHYRA-BUSIMMOISA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BT1-TN-5B1-4 cells assessed as inhibition of production of hydrogen peroxide from p-tyramine after 15 mins by Amplex Red assay
Measurement: IC50 = 969.44 nM (pChEMBL 6.010000228881836)
Descriptors: MW 312.32, ALogP 3.26, HBA 5, HBD 3, PSA 86.99, QED 0.45
Compound (SMILES): O=C(/C=C/C=C/c1ccc([N+](=O)[O-])cc1)c1ccccc1O
InChIKey: CMFVUYHJKCVYAG-JGOQQPJWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BT1-TN-5B1-4 cells assessed as inhibition of production of hydrogen peroxide from p-tyramine after 15 mins by Amplex Red assay
Measurement: IC50 = 160.32 nM (pChEMBL 6.789999961853027)
Descriptors: MW 295.29, ALogP 3.75, HBA 4, HBD 1, PSA 80.44, QED 0.3
Compound (SMILES): O=C(/C=C/C=C/c1ccccc1)c1cc(Cl)ccc1O
InChIKey: XVROCITZRXZVRJ-KBXRYBNXSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BT1-TN-5B1-4 cells assessed as inhibition of production of hydrogen peroxide from p-tyramine after 15 mins by Amplex Red assay
Measurement: IC50 = 54.77 nM (pChEMBL 7.260000228881836)
Descriptors: MW 284.74, ALogP 4.5, HBA 2, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): COc1ccc(/C=C/C=C/C(=O)c2cc(Cl)ccc2O)cc1
InChIKey: JJGXZIZHHMEVIX-ZUVMSYQZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BT1-TN-5B1-4 cells assessed as inhibition of production of hydrogen peroxide from p-tyramine after 15 mins by Amplex Red assay
Measurement: IC50 = 153.14 nM (pChEMBL 6.820000171661377)
Descriptors: MW 314.77, ALogP 4.51, HBA 3, HBD 1, PSA 46.53, QED 0.5
Compound (SMILES): O=C(/C=C/C=C/c1ccc([N+](=O)[O-])cc1)c1cc(Cl)ccc1O
InChIKey: URSZPQHMBZIGRY-ZPUQHVIOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BT1-TN-5B1-4 cells assessed as inhibition of production of hydrogen peroxide from p-tyramine after 15 mins by Amplex Red assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 329.74, ALogP 4.41, HBA 4, HBD 1, PSA 80.44, QED 0.29
Compound (SMILES): O=C(/C=C/C=C/c1ccc(Cl)cc1)c1cc(Cl)ccc1O
InChIKey: CCMOLCJGWGMTCO-ZPUQHVIOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BT1-TN-5B1-4 cells assessed as inhibition of production of hydrogen peroxide from p-tyramine after 15 mins by Amplex Red assay
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 319.19, ALogP 5.15, HBA 2, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): O=C(/C=C/C=C/c1ccc(Cl)cc1)c1ccccc1O
InChIKey: GEUBOANDXYLBSM-JGOQQPJWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BT1-TN-5B1-4 cells assessed as inhibition of production of hydrogen peroxide from p-tyramine after 15 mins by Amplex Red assay
Measurement: IC50 = 37730 nM (pChEMBL 4.420000076293945)
Descriptors: MW 284.74, ALogP 4.5, HBA 2, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): C#CCN(C)[C@H](CF)CC(C)C
InChIKey: DJVLAACQKVGQRM-JTQLQIEISA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as inhibition of kynuramine oxidation by spectrophotometry
Measurement: IC50 = 131.5 nM (pChEMBL 6.880000114440918)
Descriptors: MW 171.26, ALogP 1.94, HBA 1, HBD 0, PSA 3.24, QED 0.57
Compound (SMILES): C#CCN(C)[C@H](CF)CC(=C)C
InChIKey: RGSYIBGBLSBYNE-JTQLQIEISA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as inhibition of kynuramine oxidation by spectrophotometry
Measurement: IC50 = 664 nM (pChEMBL 6.179999828338623)
Descriptors: MW 169.24, ALogP 1.86, HBA 1, HBD 0, PSA 3.24, QED 0.45
Compound (SMILES): C#CCN(C)[C@H](CF)Cc1ccco1
InChIKey: XBKZEROHOXZUGT-JTQLQIEISA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as inhibition of kynuramine oxidation by spectrophotometry
Measurement: IC50 = 208.5 nM (pChEMBL 6.679999828338623)
Descriptors: MW 195.24, ALogP 1.73, HBA 2, HBD 0, PSA 16.38, QED 0.67
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccn1)=NCc1c(C(=O)O)ncn1-2
InChIKey: LNWKMCTYBSXUHQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity to human GABAA alpha3beta3gamma2 receptor expressed in HEK293 cells assessed as GABA-induced membrane potential change preincubated for 3 mins followed by addition of GABA measured after 3 mins by FLIPR assay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 328.33, ALogP 2.3, HBA 5, HBD 1, PSA 80.37, QED 0.73
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)NO)OCc1cc(=O)c(O)co1
InChIKey: KJGZHHGBMNTVKB-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA substrate incubated for 10 mins
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 348.31, ALogP 0.69, HBA 7, HBD 4, PSA 138.1, QED 0.44
Compound (SMILES): CN(C(=O)Cn1c(=O)n2c3c(cc(-c4ccccc4)cc31)CCC2)c1ccccc1
InChIKey: KBAIXLXDNHHHAQ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat kidney mitochondria after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 397.48, ALogP 4.08, HBA 4, HBD 0, PSA 47.24, QED 0.52
Compound (SMILES): CN(C(=O)Cn1c(=O)n2c3c(cc(-c4ccccc4)cc31)CCCC2)c1ccccc1
InChIKey: WXJDHNRXIVLCHB-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat kidney mitochondria after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 411.51, ALogP 4.47, HBA 4, HBD 0, PSA 47.24, QED 0.5
Compound (SMILES): CN(C(=O)Cn1c(=O)n2c3c(cc(-c4ccccc4)cc31)OCC2)c1ccccc1
InChIKey: YZFJRBHEOHTQIJ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat kidney mitochondria after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 399.45, ALogP 3.53, HBA 5, HBD 0, PSA 56.47, QED 0.53
Compound (SMILES): CCCN(CCC)C(=O)Cn1c(=O)n2c3c(cc(-c4ccccc4)cc31)CCC2
InChIKey: GMUVSKSENWOOGW-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat kidney mitochondria after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 391.52, ALogP 4.06, HBA 4, HBD 0, PSA 47.24, QED 0.61
Compound (SMILES): CN(Cc1ccccc1)C(=O)Cn1c(=O)n2c3c(cc(-c4ccccc4)cc31)CCC2
InChIKey: YCESGUYTXDDWMZ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat kidney mitochondria after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 411.51, ALogP 4.07, HBA 4, HBD 0, PSA 47.24, QED 0.5
Compound (SMILES): COc1cccc(N(C)C(=O)Cn2c(=O)n3c4c(cc(-c5ccccc5)cc42)CCC3)c1
InChIKey: MMBNZEBHBJJIPG-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat kidney mitochondria after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 427.5, ALogP 4.09, HBA 5, HBD 0, PSA 56.47, QED 0.48
Compound (SMILES): COc1ccc(N(C)C(=O)Cn2c(=O)n3c4c(cc(-c5ccccc5)cc42)CCC3)cc1
InChIKey: NTDQMQKSBPSVPG-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat kidney mitochondria after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 427.5, ALogP 4.09, HBA 5, HBD 0, PSA 56.47, QED 0.48
Compound (SMILES): CN(C(=O)Cn1c(=O)n2c3c(cc(-c4ccccc4)cc31)CCC2)c1cccc(Cl)c1
InChIKey: YSMYQWLPNMVPTB-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat kidney mitochondria after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 431.92, ALogP 4.73, HBA 4, HBD 0, PSA 47.24, QED 0.47
Compound (SMILES): CN(C(=O)Cn1c(=O)n2c3c(cc(-c4ccccc4)cc31)CCC2)c1ccc(Cl)cc1
InChIKey: AWPKJVNCCRBWKR-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat kidney mitochondria after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 431.92, ALogP 4.73, HBA 4, HBD 0, PSA 47.24, QED 0.47
Compound (SMILES): c1ccc(C(c2ccccc2)[N+]23CCN(CC2)CC3)cc1
InChIKey: BRRJWOHZWVFGGO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 279.41, ALogP 2.92, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): N#CC(c1ccccc1)C1CN2CCC1CC2
InChIKey: GZWBPBAFHZMUEH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 226.32, ALogP 2.64, HBA 2, HBD 0, PSA 27.03, QED 0.77
Compound (SMILES): [Cl-].c1ccc(C[N+]23CCC(CC2)C(C(c2ccccc2)c2ccccc2)C3)cc1
InChIKey: RIXYXNHMXROSFJ-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Non-competitive antagonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as inhibition of nicotine-induced calcium influx incubated for 30 mins prior to nicotine-induction by calcium-4 based FLIPR analysis
Measurement: IC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 368.54, ALogP 5.88, HBA 0, HBD 0, PSA 0, QED 0.49
Compound (SMILES): c1ccc(C(c2ccccc2)C2CN3CCC2CC3)cc1
InChIKey: SOAQDTZHQMIXOQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Non-competitive antagonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as inhibition of nicotine-induced calcium influx incubated for 30 mins prior to nicotine-induction by calcium-4 based FLIPR analysis
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 277.41, ALogP 4.16, HBA 1, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): C(CN1CCCCC1)=C(c1ccccc1)c1ccccc1
InChIKey: MOCURCBRVYTAME-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Antagonist activity at rat muscarinic M2 receptor isolated from brain
Measurement: IC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 277.41, ALogP 4.6, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): O=C(O[C@@H]1C[C@@](O)(CO)[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C[C@H]21)c1ccc(O)cc1
InChIKey: OTIAAGNDDJEMIJ-UKLNBOJVSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to recombinant Hsp90 alpha (unknown origin) by surface plasmon resonance
Measurement: Kd = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 484.45, ALogP -2.04, HBA 12, HBD 7, PSA 195.6, QED 0.22
Compound (SMILES): O=C(O[C@@H]1C[C@@]2(O)CO[C@H]3O[C@H](O)C[C@@H]1[C@H]32)c1ccc(O)cc1
InChIKey: ZGEFAWWFLHUTII-ZNOBHYIQSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to recombinant Hsp90 alpha (unknown origin) by surface plasmon resonance
Measurement: Kd = 5925 nM (pChEMBL 5.230000019073486)
Descriptors: MW 322.31, ALogP 0.38, HBA 7, HBD 3, PSA 105.45, QED 0.68
Compound (SMILES): O=C(O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12)[C@H]1[C@H](C(=O)O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@@H](c2ccc(O)cc2)[C@@H]1c1ccc(O)cc1
InChIKey: ZZKVGFZOAZLUDD-RHTHCOFHSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to recombinant Hsp90 alpha (unknown origin) by surface plasmon resonance
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1016.95
Compound (SMILES): O=C(O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12)[C@H]1[C@H](c2ccc(O)cc2)[C@H](C(=O)O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@H]1c1ccc(O)cc1
InChIKey: IBBCNGVTCMZKRB-GPLMETQUSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to recombinant Hsp90 alpha (unknown origin) by surface plasmon resonance
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1016.95
Compound (SMILES): O=C(O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12)c1ccc(O)cc1
InChIKey: UXSACQOOWZMGSE-RWORTQBESA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to recombinant Hsp90 alpha (unknown origin) by surface plasmon resonance
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 482.44, ALogP -2.02, HBA 12, HBD 6, PSA 187.9, QED 0.19
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12
InChIKey: SKNVKBJSSSJNCI-UIBFFPKISA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to recombinant Hsp90 alpha (unknown origin) by surface plasmon resonance
Measurement: Kd = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 508.48, ALogP -1.62, HBA 12, HBD 6, PSA 187.9, QED 0.14
Compound (SMILES): O[C@H]1[C@@H]2CCO[C@@H]3OC[C@@](O)([C@@H]32)[C@@H]1O
InChIKey: QMQZZRSFTSGWJA-FJYMVOSHSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to recombinant Hsp90 alpha (unknown origin) by surface plasmon resonance
Measurement: Kd = 2388 nM (pChEMBL 5.619999885559082)
Descriptors: MW 202.21, ALogP -1.54, HBA 5, HBD 3, PSA 79.15, QED 0.44
Compound (SMILES): O=C(/C=C\c1ccc(O)cc1)O[C@@H]1C[C@@](O)(CO)[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C[C@H]21
InChIKey: LFCXXHMQZUKIEF-OKBIWPNBSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to recombinant Hsp90 alpha (unknown origin) by surface plasmon resonance
Measurement: Kd = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 510.49, ALogP -1.64, HBA 12, HBD 7, PSA 195.6, QED 0.16
Compound (SMILES): O=C(O[C@H]1[C@@H]2CCO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12)c1ccc(O)cc1
InChIKey: QDTCMYWFUPXQPA-RWORTQBESA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to recombinant Hsp90 alpha (unknown origin) by surface plasmon resonance
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 484.45, ALogP -2.14, HBA 12, HBD 6, PSA 187.9, QED 0.19
Compound (SMILES): O=C(OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@](O)(CO)C[C@H]3OC(=O)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(O)cc1
InChIKey: STNVRHKQTSIGBZ-DDQHOFLSSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to recombinant Hsp90 alpha (unknown origin) by surface plasmon resonance
Measurement: Kd = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 604.56, ALogP -0.47, HBA 14, HBD 7, PSA 221.9, QED 0.19
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: NVHPXYIRNJFKTE-HAGHYFMRSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Binding affinity to alphaVbeta5 receptor (unknown origin)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 603.68, ALogP -2.83, HBA 8, HBD 10, PSA 270.72, QED 0.07
Compound (SMILES): Cc1ccnc(NCCCC(=O)NCC(=O)NC(CC(=O)O)c2ccc(-c3cccc4ccccc34)cc2)c1.O=C(O)C(F)(F)F
InChIKey: UMUOESJKHNRZKV-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of latency-associated peptide binding to Integrin alphaVbeta6 receptor (unknown origin) by competitive ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 524.62, ALogP 4.85, HBA 5, HBD 4, PSA 120.42, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: OVWLEYOBFMGNDC-KTTVMVHHSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of latency-associated peptide binding to Integrin alphaVbeta6 receptor (unknown origin) by competitive ELISA
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 1076.18
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)CCSCCOCCOCCOCCOCCOCCOCCO)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: LDVWGBGQDNJFFY-KFIZHRIMSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to Integrin alphaVbeta3 receptor (unknown origin) by competitive ELISA
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 1000.18
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@@H](CCCCNC(=O)CCSCCOCCOCCOCCOCCOCCOCCO)NC1=O
InChIKey: VHOAQASXQVEHKS-VIBCZQBBSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to Integrin alphaVbeta3 receptor (unknown origin) by competitive ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 986.16, ALogP -2.33, HBA 16, HBD 11, PSA 349.41, QED 0.02
Compound (SMILES): CN(CCCN1c2ccccc2CCc2ccccc21)CCOCCN(C)CCCN1c2ccccc2CCc2ccccc21
InChIKey: QZOVWRZQIPGHOQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293-MSR cells by 5-HT uptake assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 602.87, ALogP 7.52, HBA 5, HBD 0, PSA 22.19, QED 0.14
Compound (SMILES): CN(CCCN1c2ccccc2CCc2ccccc21)CCOCCOCCN(C)CCCN1c2ccccc2CCc2ccccc21
InChIKey: KMLBRIUEBQEFIQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293-MSR cells by 5-HT uptake assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 646.92, ALogP 7.54, HBA 6, HBD 0, PSA 31.42, QED 0.11
Compound (SMILES): CN(CCCN1c2ccccc2CCc2ccccc21)CCOCCOCCOCCN(C)CCCN1c2ccccc2CCc2ccccc21
InChIKey: JBXPRLQSRAEESY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293-MSR cells by 5-HT uptake assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 690.97, ALogP 7.55, HBA 7, HBD 0, PSA 40.65, QED 0.09
Compound (SMILES): CN(CCCN1c2ccccc2CCc2ccccc21)C(=O)COCCOCC(=O)N(C)CCCN1c2ccccc2CCc2ccccc21
InChIKey: JGXIYCSKBCTRFK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293-MSR cells by 5-HT uptake assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 674.89, ALogP 6.59, HBA 6, HBD 0, PSA 65.56, QED 0.13
Compound (SMILES): CC1=CC(=O)C(=C(C)C)C[C@H]2[C@H]1CC[C@]2(C)O
InChIKey: RHBOHEXDGUVIIY-WHOFXGATSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) assessed as decrease in p-nitrophenol production from pNPP substrate after 30 mins by HTS7000 bioassay reader analysis
Measurement: IC50 = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 234.34, ALogP 3.02, HBA 2, HBD 1, PSA 37.3, QED 0.65
Compound (SMILES): CC1=CC(=O)C(=C(C)C)C[C@@H]2[C@@](C)(O)CC[C@]12O
InChIKey: IXQJBPRUTQTCMW-ILXRZTDVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) assessed as decrease in p-nitrophenol production from pNPP substrate after 30 mins by HTS7000 bioassay reader analysis
Measurement: IC50 = 45900 nM (pChEMBL 4.340000152587891)
Descriptors: MW 250.34, ALogP 2.13, HBA 3, HBD 2, PSA 57.53, QED 0.65
Compound (SMILES): C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(\C=O)CC(=O)O
InChIKey: ZAWWSYIDZKWRAI-DTFKRFDDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) assessed as decrease in p-nitrophenol production from pNPP substrate after 30 mins by HTS7000 bioassay reader analysis
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 318.46, ALogP 4.78, HBA 2, HBD 1, PSA 54.37, QED 0.45
Compound (SMILES): C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C(C)=O
InChIKey: GWLGWWOKIBLQJF-YGUYEABBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) assessed as decrease in p-nitrophenol production from pNPP substrate after 30 mins by HTS7000 bioassay reader analysis
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 260.42, ALogP 4.93, HBA 1, HBD 0, PSA 17.07, QED 0.51
Compound (SMILES): CC(C)=C1C[C@@H](O)[C@@](C)(O)CC[C@H](O)/C(C)=C\C1=O
InChIKey: AGMVUQMPIYDZOG-LSLMRWIDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) assessed as decrease in p-nitrophenol production from pNPP substrate after 30 mins by HTS7000 bioassay reader analysis
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 268.35, ALogP 1.49, HBA 4, HBD 3, PSA 77.76, QED 0.58
Compound (SMILES): CC(C)=C1C[C@@H](O)[C@@](C)(O)CC[C@@H](O)/C(C)=C\C1=O
InChIKey: AGMVUQMPIYDZOG-HOHRPOLTSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) assessed as decrease in p-nitrophenol production from pNPP substrate after 30 mins by HTS7000 bioassay reader analysis
Measurement: IC50 = 36700 nM (pChEMBL 4.429999828338623)
Descriptors: MW 268.35, ALogP 1.49, HBA 4, HBD 3, PSA 77.76, QED 0.58
Compound (SMILES): CC1=C(c2ncnn2-c2cccc(F)n2)[C@@H](c2ccc(Cl)c(Cl)c2)n2nc(C(F)(F)F)cc2N1
InChIKey: SWUSGAIOJBWJOA-LJQANCHMSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Antagonist activity at human Kv1.5 expressed in mouse L929 cells assessed as inhibition of delayed rectifier repolarization current by patch clamp assay
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 510.28, ALogP 5.77, HBA 7, HBD 1, PSA 73.45, QED 0.28
Compound (SMILES): CC1=C(c2ncnn2-c2cccc(C(F)(F)F)n2)[C@@H](c2ccc(Cl)c(Cl)c2)n2nc(C(F)(F)F)cc2N1
InChIKey: MXFWUQGXVUUBQR-LJQANCHMSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Antagonist activity at human Kv1.5 expressed in mouse L929 cells assessed as inhibition of delayed rectifier repolarization current by patch clamp assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 560.29, ALogP 6.65, HBA 7, HBD 1, PSA 73.45, QED 0.28
Compound (SMILES): CC1=C(c2ncnn2-c2cccc(Cl)n2)[C@@H](c2ccc(Cl)c(Cl)c2)n2nc(C(F)(F)F)cc2N1
InChIKey: QOVUSDQOZNLZOP-LJQANCHMSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Antagonist activity at human Kv1.5 expressed in mouse L929 cells assessed as inhibition of delayed rectifier repolarization current by patch clamp assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 526.74, ALogP 6.28, HBA 7, HBD 1, PSA 73.45, QED 0.32
Compound (SMILES): CC1=C(c2ncnn2-c2cc(C)ccn2)[C@@H](c2ccc(Cl)c(Cl)c2)n2nc(C(F)(F)F)cc2N1
InChIKey: VGUHYYGMYRDKHS-HXUWFJFHSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Antagonist activity at human Kv1.5 expressed in mouse L929 cells assessed as inhibition of delayed rectifier repolarization current by patch clamp assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 506.32, ALogP 5.94, HBA 7, HBD 1, PSA 73.45, QED 0.37
Compound (SMILES): CC1=C(c2ncnn2-c2ccc(C)cn2)[C@@H](c2ccc(Cl)c(Cl)c2)n2nc(C(F)(F)F)cc2N1
InChIKey: ONVBGVMJPQEAIN-HXUWFJFHSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Antagonist activity at human Kv1.5 expressed in mouse L929 cells assessed as inhibition of delayed rectifier repolarization current by patch clamp assay
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 506.32, ALogP 5.94, HBA 7, HBD 1, PSA 73.45, QED 0.37
Compound (SMILES): CC1=C(c2ncnn2-c2cccc(C)n2)[C@@H](c2ccc(Cl)c(Cl)c2)n2nc(C(F)(F)F)cc2N1
InChIKey: XMTZSNAEAGPKJU-HXUWFJFHSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Antagonist activity at human Kv1.5 expressed in mouse L929 cells assessed as inhibition of delayed rectifier repolarization current by patch clamp assay
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 506.32, ALogP 5.94, HBA 7, HBD 1, PSA 73.45, QED 0.37
Compound (SMILES): COc1cccc(-n2ncnc2C2=C(C)Nc3cc(C(F)(F)F)nn3[C@@H]2c2ccc(Cl)c(Cl)c2)n1
InChIKey: NOYHLDMKZWLPBE-HXUWFJFHSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Antagonist activity at human Kv1.5 expressed in mouse L929 cells assessed as inhibition of delayed rectifier repolarization current by patch clamp assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 522.32, ALogP 5.64, HBA 8, HBD 1, PSA 82.68, QED 0.37
Compound (SMILES): CCOc1cccc(-n2ncnc2C2=C(C)Nc3cc(C(F)(F)F)nn3[C@@H]2c2ccc(Cl)c(Cl)c2)n1
InChIKey: XQEWVSFSVXZZKG-OAQYLSRUSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Antagonist activity at human Kv1.5 expressed in mouse L929 cells assessed as inhibition of delayed rectifier repolarization current by patch clamp assay
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 536.35, ALogP 6.03, HBA 8, HBD 1, PSA 82.68, QED 0.34
Compound (SMILES): CCn1ccnc1C1=C(C)Nc2cc(C(F)(F)F)nn2[C@@H]1c1ccc(Cl)c(Cl)c1
InChIKey: AVUOJGKWRWQMPY-QGZVFWFLSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Antagonist activity at human Kv1.5 expressed in mouse L929 cells assessed as inhibition of delayed rectifier repolarization current by patch clamp assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 442.27, ALogP 5.87, HBA 5, HBD 1, PSA 47.67, QED 0.55
Compound (SMILES): CC1=C(c2nccn2C(C)C)[C@@H](c2ccc(Cl)c(Cl)c2)n2nc(C(F)(F)F)cc2N1
InChIKey: KBJYCMBOIPXXPR-GOSISDBHSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Antagonist activity at human Kv1.5 expressed in mouse L929 cells assessed as inhibition of delayed rectifier repolarization current by patch clamp assay
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 456.3, ALogP 6.43, HBA 5, HBD 1, PSA 47.67, QED 0.49
Compound (SMILES): CCOCCn1ccnc1C1=C(C)Nc2cc(C(F)(F)F)nn2[C@@H]1c1ccc(Cl)c(Cl)c1
InChIKey: GNSQFAFLGCQTOG-LJQANCHMSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Antagonist activity at human Kv1.5 expressed in mouse L929 cells assessed as inhibition of delayed rectifier repolarization current by patch clamp assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 486.33, ALogP 5.89, HBA 6, HBD 1, PSA 56.9, QED 0.44