lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C(=O)C(=O)N2C3CCCC2C2c4cccc(Cl)c4CCN2C3=O)cc(OC)c1OC
InChIKey: XEKMPCJIWGFDKK-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12 rotamase activity
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 498.96, ALogP 3.44, HBA 6, HBD 0, PSA 85.38, QED 0.46
Compound (SMILES): COc1cc2c(c(OC)c1)C1C3CCCC(C(=O)N1CC2)N3C(=O)N(c1ccccc1OC)c1ccccc1OC
InChIKey: UROBZOLLUGVVLZ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12 rotamase activity
Measurement: Ki = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 557.65, ALogP 5.34, HBA 6, HBD 0, PSA 80.78, QED 0.41
Compound (SMILES): COc1cc2c(c(OC)c1)C1C3CCCC(C(=O)N1CC2)N3C(=O)N(c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChIKey: HRGNDIHLYLURNE-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12 rotamase activity
Measurement: Ki = 772 nM (pChEMBL 6.110000133514404)
Descriptors: MW 587.59, ALogP 5.14, HBA 8, HBD 0, PSA 148.6, QED 0.28
Compound (SMILES): CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2F)c1)C(=O)O
InChIKey: GJONLXVNIVHKMN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha transfected in HEK293 cells
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 427.39, ALogP 4.44, HBA 3, HBD 2, PSA 75.63, QED 0.61
Compound (SMILES): CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)c(F)c2)c1)C(=O)O
InChIKey: JLGDOBIVWHHFDE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha transfected in HEK293 cells
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 427.39, ALogP 4.44, HBA 3, HBD 2, PSA 75.63, QED 0.61
Compound (SMILES): Cc1onc(/C=C/C#N)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: DUNFVIXDSVWNSQ-NSCUHMNNSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibitory activity against recombinant human MCD MBP fusion protein
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 376.26, ALogP 4.5, HBA 4, HBD 1, PSA 70.05, QED 0.63
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(NCc4cccc(OC)c4)c3c2C)cc1
InChIKey: ALUPJWOUNFZSAK-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: [3H]Gabapentin binding in human A710 membrane expressing alpha-2delta subunit of calcium channel
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 416.53, ALogP 5.37, HBA 6, HBD 1, PSA 61.2, QED 0.44
Compound (SMILES): COc1cc(C(=O)C(=O)N2C3CCCC2C2c4ccc(Cl)cc4CCN2C3=O)cc(OC)c1OC
InChIKey: XKMZDPUECWRNRR-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12 rotamase activity
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 498.96, ALogP 3.44, HBA 6, HBD 0, PSA 85.38, QED 0.46
Compound (SMILES): COc1cc(C(=O)C(=O)N2C3CCCC2C2c4c(F)cccc4CCN2C3=O)cc(OC)c1OC
InChIKey: HVRRAMBFBJDLEB-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12 rotamase activity
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 482.51, ALogP 2.92, HBA 6, HBD 0, PSA 85.38, QED 0.48
Compound (SMILES): CCC(Cc1ccc(OC)c(CNC(=O)c2ccc(F)c(C(F)(F)F)c2)c1)C(=O)O
InChIKey: FSNBSTGIRFARMU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha transfected in HEK293 cells
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 427.39, ALogP 4.44, HBA 3, HBD 2, PSA 75.63, QED 0.61
Compound (SMILES): CCCC(=O)c1noc(C)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: GWTRCRLHSWPDGO-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibitory activity against recombinant human MCD MBP fusion protein
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 395.3, ALogP 4.95, HBA 4, HBD 1, PSA 63.33, QED 0.58
Compound (SMILES): CCOC(=O)/C=C/c1noc(C)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: CVHCHQHSHBNYLT-CMDGGOBGSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibitory activity against recombinant human MCD MBP fusion protein
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 423.31, ALogP 4.54, HBA 5, HBD 1, PSA 72.56, QED 0.43
Compound (SMILES): COc1ccc2c(c1)CCN1C(=O)C3CCCC(C21)N3S(=O)(=O)Nc1ccc(F)nc1
InChIKey: RSZNDMJETBKFRP-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12 rotamase activity
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 446.5, ALogP 2.25, HBA 5, HBD 1, PSA 91.84, QED 0.73
Compound (SMILES): COc1ccc2c(c1)CCN1C(=O)C3CCCC(C21)N3S(=O)(=O)Nc1ccc(OC)nc1
InChIKey: GWGHONLCHRTMPN-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12 rotamase activity
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 458.54, ALogP 2.12, HBA 6, HBD 1, PSA 101.07, QED 0.74
Compound (SMILES): CCC(C)c1ncc(C(C)O)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: QHPMUAOAKUZRQQ-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human recombinant MCD
Measurement: IC50 = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 410.36, ALogP 4.75, HBA 4, HBD 2, PSA 58.28, QED 0.7
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(N(C)S(C)(=O)=O)c1
InChIKey: LIUJZRBMHMCUSD-FCHUYYIVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 activity
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 488.61, ALogP 0.9, HBA 6, HBD 4, PSA 127.84, QED 0.37
Compound (SMILES): CN(c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(C(=O)C2CCCC2)c1)S(C)(=O)=O
InChIKey: XRYAXIWRIUYCFF-IZZNHLLZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 activity
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 527.69, ALogP 2.91, HBA 6, HBD 3, PSA 115.81, QED 0.37
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2scnc2CCc2noc3ccccc23)cc1
InChIKey: AMQHAFRDASCEOX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.52, ALogP 5.62, HBA 5, HBD 1, PSA 68.02, QED 0.47
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2scnc2CCc2ccncc2)cc1
InChIKey: LDIWKOWDWDYZMW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 by HTRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 365.5, ALogP 4.87, HBA 4, HBD 1, PSA 54.88, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)c2scnc2CCc2ccncc2)c(F)c1
InChIKey: AGGJJUDCDYBLHH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 by HTRF assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 341.41, ALogP 4.02, HBA 4, HBD 1, PSA 54.88, QED 0.76
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1scnc1CCc1ccncc1
InChIKey: UHBAGGNPCCDGLV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 by HTRF assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 353.4, ALogP 3.3, HBA 6, HBD 1, PSA 73.34, QED 0.76
Compound (SMILES): CO/N=C1/CN=C(C(C)C)N1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: CCFBAPALXOXHHW-MSXFZWOLSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibitory activity against recombinant human MCD MBP fusion protein
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 397.32, ALogP 3.83, HBA 4, HBD 1, PSA 57.42, QED 0.62
Compound (SMILES): COc1cc2c(c(OC)c1)C1C3CCCC(C(=O)N1CC2)N3C(=O)Cc1ccc(Cl)cc1
InChIKey: BVPVUSPPHFLKMI-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12 rotamase activity
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 454.95, ALogP 3.79, HBA 4, HBD 0, PSA 59.08, QED 0.7
Compound (SMILES): COc1cc2c(c(OC)c1)C1C3CCCC(C(=O)N1CC2)N3S(=O)(=O)c1ccccc1
InChIKey: GTKIJKRXGXRCQI-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12 rotamase activity
Measurement: Ki = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 442.54, ALogP 2.76, HBA 5, HBD 0, PSA 76.15, QED 0.73
Compound (SMILES): CCCCC(CC)C(=O)Nc1onc(C(C)C)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: MOGGKHGBVNAAKJ-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibitory activity against recombinant human MCD MBP fusion protein
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 494.48, ALogP 6.93, HBA 4, HBD 2, PSA 75.36, QED 0.37
Compound (SMILES): CC(C)C(=O)Nc1onc(-c2ccccc2)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: HQGPIDJZILURJN-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibitory activity against recombinant human MCD MBP fusion protein
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 472.39, ALogP 5.92, HBA 4, HBD 2, PSA 75.36, QED 0.45
Compound (SMILES): CN(C(=O)CNc1ccc(C#N)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: OFWFFTWMIACSFG-LEWJYISDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 378.48, ALogP 2.24, HBA 5, HBD 2, PSA 79.6, QED 0.77
Compound (SMILES): COC(=O)c1c(OC)c2ccccc2c2oc3c(c12)C(=O)c1ccccc1C3=O
InChIKey: UOWBWTAGELTSTG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against EGFR kinase
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 386.36, ALogP 4.16, HBA 6, HBD 0, PSA 82.81, QED 0.42
Compound (SMILES): CCOCc1noc(N)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: FNNKJTYMEQTYCW-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibitory activity against recombinant human MCD MBP fusion protein
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 384.28, ALogP 3.77, HBA 5, HBD 2, PSA 81.51, QED 0.77
Compound (SMILES): COC(=O)c1c(OCCN(C)C)c2ccccc2c2oc3c(c12)C(=O)c1ccccc1C3=O
InChIKey: LAGLTBCHFAHIEE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against EGFR kinase
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 443.46, ALogP 4.09, HBA 7, HBD 0, PSA 86.05, QED 0.38
Compound (SMILES): Cc1c(C(=O)O)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12
InChIKey: MERJRJVTZSPHJX-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 384.4, ALogP 4.75, HBA 6, HBD 2, PSA 99.65, QED 0.52
Compound (SMILES): COc1ccccc1Oc1ccc(Nc2c(C#N)cnn3cc(NC(=O)OCCN4CCOCC4)c(C)c23)cc1
InChIKey: LTVZJIAYZPHDRB-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 542.6, ALogP 4.94, HBA 10, HBD 2, PSA 122.38, QED 0.3
Compound (SMILES): Cc1onc(NC(=O)NC2CCCCC2)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: AIAKEDJQFXXVFS-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibitory activity against recombinant human MCD MBP fusion protein
Measurement: IC50 = 4980 nM (pChEMBL 5.300000190734863)
Descriptors: MW 465.39, ALogP 5.42, HBA 4, HBD 3, PSA 87.39, QED 0.53
Compound (SMILES): COc1ccc(C(=O)C(=O)N2C3CCCC2C2c4c(cc(OC)cc4OC)CCN2C3=O)cc1
InChIKey: JIVOOUMBLXKLOX-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12 rotamase activity
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 464.52, ALogP 2.78, HBA 6, HBD 0, PSA 85.38, QED 0.5
Compound (SMILES): COc1cc2c(c(OC)c1)C1C3CCCC(C(=O)N1CC2)N3C(=O)C(=O)c1cc(Cl)ccc1Cl
InChIKey: RNPGZKYRENVTQF-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12 rotamase activity
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 503.38, ALogP 4.08, HBA 5, HBD 0, PSA 76.15, QED 0.46
Compound (SMILES): COc1ccc(-c2noc(N)c2-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIKey: BRQVWDYNTPKSDT-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibitory activity against recombinant human MCD MBP fusion protein
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 432.32, ALogP 4.91, HBA 5, HBD 2, PSA 81.51, QED 0.57
Compound (SMILES): Nc1onc(CCC(=O)O)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: CFSHLKQNSVJTKI-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibitory activity against recombinant human MCD MBP fusion protein
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 398.26, ALogP 3.25, HBA 5, HBD 3, PSA 109.58, QED 0.67
Compound (SMILES): Cc1c(C(=O)O)cn2ncc(CN)c(Nc3ccc(Oc4ccccc4)cc3)c12
InChIKey: SZVNPGYDGVABCS-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 388.43, ALogP 4.34, HBA 6, HBD 3, PSA 101.88, QED 0.45
Compound (SMILES): CC(=O)NCc1cnn2cc(C(=O)O)c(C)c2c1Nc1ccc(Oc2ccccc2)cc1
InChIKey: JSRIRVZQAIVNDH-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 430.46, ALogP 4.51, HBA 6, HBD 3, PSA 104.96, QED 0.4
Compound (SMILES): Cc1onc(NC(=O)NCCc2ccccc2)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: FJADSFIHWJPDLQ-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibitory activity against recombinant human MCD MBP fusion protein
Measurement: IC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 487.4, ALogP 5.33, HBA 4, HBD 3, PSA 87.39, QED 0.41
Compound (SMILES): Cc1onc(NC(=O)CCc2ccccc2)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: LBZNDLGQBYKQHS-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibitory activity against recombinant human MCD MBP fusion protein
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 472.39, ALogP 5.53, HBA 4, HBD 2, PSA 75.36, QED 0.46
Compound (SMILES): CC(=O)Nc1c(C(C)=O)c(=O)n(CCO)c2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc12
InChIKey: JOSUFAGDYSRBJW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity at the CB1 receptor
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 544.82, ALogP 5.84, HBA 6, HBD 2, PSA 101.29, QED 0.3
Compound (SMILES): CC(=O)Nc1c(C(C)=O)c(O)nc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc12
InChIKey: PUNSHQSKVLQETC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity at the CB1 receptor
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 500.77, ALogP 6.79, HBA 5, HBD 2, PSA 92.18, QED 0.3
Compound (SMILES): Nc1onc(-c2ccc(O)cc2)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: HLQKUJAJUYAENM-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibitory activity against recombinant human MCD MBP fusion protein
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 418.29, ALogP 4.61, HBA 5, HBD 3, PSA 92.51, QED 0.54
Compound (SMILES): CCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4OC)cc3)c2c1C
InChIKey: TUKBXQCNUQZAAX-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 442.48, ALogP 5.24, HBA 8, HBD 1, PSA 97.88, QED 0.39
Compound (SMILES): CCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(Oc4ccc(Cl)cc4)cc3)c2c1C
InChIKey: OQRXDAFGIDXOEY-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK
Measurement: IC50 = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 446.89, ALogP 5.88, HBA 7, HBD 1, PSA 88.65, QED 0.37
Compound (SMILES): CC(C)c1ncc(COCCCCC#N)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: HSJXUSKLGYDMBS-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human recombinant MCD
Measurement: IC50 = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 463.42, ALogP 5.52, HBA 5, HBD 1, PSA 71.07, QED 0.39
Compound (SMILES): COCC(=O)Nc1c(C(C)=O)c(=O)n(C)c2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc12
InChIKey: OUGDMJNQRYKRBR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity at the CB1 receptor
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 544.82, ALogP 6.02, HBA 6, HBD 1, PSA 90.29, QED 0.3
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(Nc4ccc5c(c4)CCC5)c3c2C)cc1
InChIKey: RZPZZCPORMPUHF-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: [3H]Gabapentin binding in human A710 membrane expressing alpha-2delta subunit of calcium channel
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 412.54, ALogP 5.98, HBA 5, HBD 1, PSA 51.97, QED 0.44
Compound (SMILES): O=Cc1ccc(O)c([N+](=O)[O-])c1
InChIKey: YTHJCZRFJGXPTL-UHFFFAOYSA-N
Target: Succinate-semialdehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P51649
Assay: Inhibitory activity against SSADH
Measurement: IC50 = 33100 nM (pChEMBL 4.480000019073486)
Descriptors: MW 167.12, ALogP 1.11, HBA 4, HBD 1, PSA 80.44, QED 0.41
Compound (SMILES): C=CC(=O)c1ccc(O)cc1
InChIKey: NKPPNPJUBLEKAD-UHFFFAOYSA-N
Target: Succinate-semialdehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P51649
Assay: Inhibitory activity against SSADH
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 148.16, ALogP 1.76, HBA 2, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): CCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2c1CO
InChIKey: FKCSXCBPLSXAJD-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 428.45, ALogP 4.41, HBA 8, HBD 2, PSA 108.88, QED 0.42
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1scnc1CCc1cnoc1
InChIKey: KNWXVPAOUWNWFO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 by HTRF assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 368.25, ALogP 4.48, HBA 5, HBD 1, PSA 68.02, QED 0.72
Compound (SMILES): CC(C)c1ncc(COCCCCCC#N)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: CQDZYTGGBOSBHU-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human recombinant MCD
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 477.45, ALogP 5.91, HBA 5, HBD 1, PSA 71.07, QED 0.34
Compound (SMILES): CC(=O)Nc1c(N(C)C)c(=O)n(C)c2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc12
InChIKey: FVTHLZNPYMZQAF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity at the CB1 receptor
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 515.83, ALogP 6.25, HBA 5, HBD 1, PSA 67.23, QED 0.35
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(Nc4ccc5c(c4)OCO5)c3c2C)cc1
InChIKey: PMZRASGUDPGDJD-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: [3H]Gabapentin binding in human A710 membrane expressing alpha-2delta subunit of calcium channel
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 416.48, ALogP 5.22, HBA 7, HBD 1, PSA 70.43, QED 0.48
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2scnc2CCc2ccnc3ccccc23)cc1
InChIKey: SMSPSBPTIAPATO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 by HTRF assay
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 415.56, ALogP 6.03, HBA 4, HBD 1, PSA 54.88, QED 0.43
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2scnc2CCc2ccc3ccccc3n2)cc1
InChIKey: PTQXSLKSQOHQPJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.56, ALogP 6.03, HBA 4, HBD 1, PSA 54.88, QED 0.43
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1scnc1CCc1ccncc1
InChIKey: INSHFSYSJAHGNC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 by HTRF assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 388.29, ALogP 4.34, HBA 4, HBD 1, PSA 54.88, QED 0.71
Compound (SMILES): CC(C)CO/N=C1/CN=C(C(C)C)N1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: ZSECAVUETXTYTJ-DICXZTSXSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibitory activity against recombinant human MCD MBP fusion protein
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 439.4, ALogP 4.86, HBA 4, HBD 1, PSA 57.42, QED 0.51
Compound (SMILES): CC(C)C1=NC/C(=N\OC(C)(C)C)N1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: JMNCREQOIQRSKF-MZJWZYIUSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibitory activity against recombinant human MCD MBP fusion protein
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 439.4, ALogP 5, HBA 4, HBD 1, PSA 57.42, QED 0.53
Compound (SMILES): CN(C(=O)CNc1cccc(C#N)c1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: PZNGKNZTWWIFKL-LEWJYISDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 378.48, ALogP 2.24, HBA 5, HBD 2, PSA 79.6, QED 0.77
Compound (SMILES): CN(C(=O)CNc1ccccc1C#N)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: SDBHDSGCDUMYDF-PZJWPPBQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 378.48, ALogP 2.24, HBA 5, HBD 2, PSA 79.6, QED 0.77
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1scnc1CCc1ccc2ccccc2n1
InChIKey: CVCPCRLEQDZTSL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.9, ALogP 5.38, HBA 4, HBD 1, PSA 54.88, QED 0.49
Compound (SMILES): CC(C)c1ccc(NC(=O)c2scnc2CCc2cnoc2)cc1
InChIKey: KKAIKKAIYIYIEA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 by HTRF assay
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 341.44, ALogP 4.29, HBA 5, HBD 1, PSA 68.02, QED 0.73
Compound (SMILES): CNC(=O)c1cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2c1C
InChIKey: YFJCXXFMZOVKGR-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 397.44, ALogP 4.41, HBA 6, HBD 2, PSA 91.45, QED 0.52
Compound (SMILES): COc1ccccc1Oc1ccc(Nc2c(C#N)cnn3cc(NC(=O)NCCN4CCOCC4)c(C)c23)cc1
InChIKey: ZVVMZLPTOJNISN-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 541.61, ALogP 4.51, HBA 9, HBD 3, PSA 125.18, QED 0.28
Compound (SMILES): CC(=O)Nc1cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2c1C
InChIKey: QVIOSBSLWGPROW-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 397.44, ALogP 5.01, HBA 6, HBD 2, PSA 91.45, QED 0.49
Compound (SMILES): Cc1c(NC(=O)c2ccccc2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12
InChIKey: DARMXSQJPRMBBV-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 459.51, ALogP 6.3, HBA 6, HBD 2, PSA 91.45, QED 0.31
Compound (SMILES): CN(CC(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)c1ccccc1
InChIKey: LCKIWMSXZXWUFF-LEWJYISDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 367.49, ALogP 2.39, HBA 4, HBD 1, PSA 47.02, QED 0.82
Compound (SMILES): COc1cc2c(c(OC)c1)C1C3CCCC(C(=O)N1CC2)N3C(=O)C(=O)c1ccc(F)cc1
InChIKey: ROVSAJCLWMXFHU-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12 rotamase activity
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 452.48, ALogP 2.91, HBA 5, HBD 0, PSA 76.15, QED 0.53
Compound (SMILES): COc1cc2c(c(OC)c1)C1C3CCCC(C(=O)N1CC2)N3S(=O)(=O)c1cccc(Br)c1
InChIKey: YMBYLURKHCJQCQ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12 rotamase activity
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 521.43, ALogP 3.52, HBA 5, HBD 0, PSA 76.15, QED 0.62
Compound (SMILES): CCCOc1c(C(=O)OC)c2c3c(oc2c2ccccc12)C(=O)c1ccccc1C3=O
InChIKey: NHXCJEMYPNRVLD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against EGFR kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 414.41, ALogP 4.94, HBA 6, HBD 0, PSA 82.81, QED 0.39
Compound (SMILES): Cc1c(NC(=O)NCCN2CCOCC2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4F)cc3)c12
InChIKey: JZHFTOALJLSYET-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 529.58, ALogP 4.64, HBA 8, HBD 3, PSA 115.95, QED 0.3
Compound (SMILES): CC(=O)Nc1cccc(C(=O)Nc2cn3ncc(C#N)c(Nc4ccc(Oc5ccccc5)cc4)c3c2C)c1
InChIKey: OXWGVXKYTJSWAM-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 516.56, ALogP 6.26, HBA 7, HBD 3, PSA 120.55, QED 0.23
Compound (SMILES): COc1cc2c(c(OC)c1)C1C3CCCC(C(=O)N1CC2)N3C(=O)C(=O)c1ccccc1O
InChIKey: BARFVEBATVBYQH-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12 rotamase activity
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 450.49, ALogP 2.48, HBA 6, HBD 1, PSA 96.38, QED 0.57
Compound (SMILES): COc1cc2c(c(OC)c1)C1C3CCCC(C(=O)N1CC2)N3C(=O)C(=O)c1cccc(Cl)c1Cl
InChIKey: YSPRRBILYUOUHN-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12 rotamase activity
Measurement: Ki = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 503.38, ALogP 4.08, HBA 5, HBD 0, PSA 76.15, QED 0.46
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1scnc1CCc1ccncc1
InChIKey: BQMQEANQUOYMOW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 by HTRF assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 378.28, ALogP 4.88, HBA 4, HBD 1, PSA 54.88, QED 0.69
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1scnc1CCc1cnoc1
InChIKey: UVRYYKGMYLOKAL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 by HTRF assay
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 401.8, ALogP 4.84, HBA 5, HBD 1, PSA 68.02, QED 0.66
Compound (SMILES): COc1cccc(Oc2ccc(Nc3c(C#N)cnn4cc(NC(=O)NCCN5CCOCC5)c(C)c34)cc2)c1
InChIKey: LRNCHQCDHRZUAV-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 541.61, ALogP 4.51, HBA 9, HBD 3, PSA 125.18, QED 0.28
Compound (SMILES): Cc1c(C(=O)O)cn2ncc(CNS(C)(=O)=O)c(Nc3ccc(Oc4ccccc4)cc3)c12
InChIKey: PRQOOHLGNBJODG-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 466.52, ALogP 3.93, HBA 7, HBD 3, PSA 122.03, QED 0.36
Compound (SMILES): COc1cc2c(c(OC)c1)C1C3CCCC(C(=O)N1CC2)N3C(=O)C(=O)c1ccccc1Cl
InChIKey: YIBHQTIQLGZXPQ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12 rotamase activity
Measurement: Ki = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 468.94, ALogP 3.43, HBA 5, HBD 0, PSA 76.15, QED 0.51
Compound (SMILES): COCCn1c(=O)c(C(C)=O)c(NC(C)=O)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc21
InChIKey: FBTJXTNIWICRLD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity at the CB1 receptor
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 558.85, ALogP 6.5, HBA 6, HBD 1, PSA 90.29, QED 0.26
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(NCC4CCCO4)c3c2C)cc1
InChIKey: FEBZPRWSSJUQKB-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: [3H]Gabapentin binding in human A710 membrane expressing alpha-2delta subunit of calcium channel
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 380.49, ALogP 4.34, HBA 6, HBD 1, PSA 61.2, QED 0.69
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(NCc4ccncc4)c3c2C)cc1
InChIKey: BAPXSARDGQENEK-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: [3H]Gabapentin binding in human A710 membrane expressing alpha-2delta subunit of calcium channel
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 387.49, ALogP 4.75, HBA 6, HBD 1, PSA 64.86, QED 0.52
Compound (SMILES): CCOC(=O)c1cn2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2c1C
InChIKey: CLMULWVBEYYEIZ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 388.43, ALogP 4.75, HBA 7, HBD 1, PSA 77.75, QED 0.48
Compound (SMILES): COc1cc2c(c(OC)c1)C1C3CCCC(C(=O)N1CC2)N3C(=O)C(=O)c1cc2ccccc2[nH]1
InChIKey: ZEEBNGDATDEKFQ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12 rotamase activity
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 473.53, ALogP 3.26, HBA 5, HBD 1, PSA 91.94, QED 0.46
Compound (SMILES): COc1cc2c(c(OC)c1)C1C3CCCC(C(=O)N1CC2)N3C(=O)C(O)c1ccc(Cl)cc1
InChIKey: BSAMHYVTBLABFF-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12 rotamase activity
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 470.95, ALogP 3.28, HBA 5, HBD 1, PSA 79.31, QED 0.74
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(NCc4cnn(C)c4)c3c2C)cc1
InChIKey: ZLPPGUFKCSTQNE-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: [3H]Gabapentin binding in human A710 membrane expressing alpha-2delta subunit of calcium channel
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 390.49, ALogP 4.09, HBA 7, HBD 1, PSA 69.79, QED 0.54
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(NCc4cccnc4)c3c2C)cc1
InChIKey: WKHIHCVZFOQUBT-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: [3H]Gabapentin binding in human A710 membrane expressing alpha-2delta subunit of calcium channel
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 387.49, ALogP 4.75, HBA 6, HBD 1, PSA 64.86, QED 0.52
Compound (SMILES): NCc1ccc(O)cc1
InChIKey: RQJDUEKERVZLLU-UHFFFAOYSA-N
Target: 4-aminobutyrate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P80404
Assay: Inhibitory activity against GABAT
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 123.16, ALogP 0.85, HBA 2, HBD 2, PSA 46.25, QED 0.58
Compound (SMILES): CCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2c1COC
InChIKey: PSRNVRTVFHTZSO-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 442.48, ALogP 5.06, HBA 8, HBD 1, PSA 97.88, QED 0.38
Compound (SMILES): COc1c(NC(C)=O)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2n(C)c1=O
InChIKey: BRJYGKRICFKEAO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity at the CB1 receptor
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 502.79, ALogP 6.19, HBA 5, HBD 1, PSA 73.22, QED 0.36
Compound (SMILES): CC(=O)Nc1c(C)c(=O)n(C)c2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc12
InChIKey: MHXCSCGWSMXWKK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity at the CB1 receptor
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 486.79, ALogP 6.49, HBA 4, HBD 1, PSA 63.99, QED 0.36
Compound (SMILES): Cc1onc(NC(=O)Nc2ccccc2)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: OXZKFISRFHINKS-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibitory activity against recombinant human MCD MBP fusion protein
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 459.35, ALogP 5.61, HBA 4, HBD 3, PSA 87.39, QED 0.44
Compound (SMILES): Cc1onc(NC(=O)NCC(=O)O)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: WXXIVTGJALXTJV-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibitory activity against recombinant human MCD MBP fusion protein
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 441.28, ALogP 3.17, HBA 5, HBD 4, PSA 124.69, QED 0.53
Compound (SMILES): Cc1c(C(C)(C)O)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12
InChIKey: LTWPTPHFFIXGBZ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 398.47, ALogP 5.28, HBA 6, HBD 2, PSA 82.58, QED 0.48
Compound (SMILES): CC(=O)Nc1c(C(C)=O)c(=O)n(CC2CCCO2)c2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc12
InChIKey: IRUIMNBPEZGQNR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity at the CB1 receptor
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 584.89, ALogP 7.03, HBA 6, HBD 1, PSA 90.29, QED 0.25
Compound (SMILES): CCOn1c(C)c2c(C)nnc(NNCc3cnn(CC)c3)c2c1C
InChIKey: ODPIIRLCPKDEHN-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: [3H]Gabapentin binding in human A710 membrane expressing alpha-2delta subunit of calcium channel
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 343.44, ALogP 2.14, HBA 8, HBD 2, PSA 81.82, QED 0.64
Compound (SMILES): CCc1ccc(C(=O)C(=O)N2C3CCCC2C2c4c(cc(OC)cc4OC)CCN2C3=O)cc1
InChIKey: VFIYIAGXMXFOIY-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12 rotamase activity
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 462.55, ALogP 3.34, HBA 5, HBD 0, PSA 76.15, QED 0.5
Compound (SMILES): CCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2c1C
InChIKey: IZSBINCACOJSPI-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 412.45, ALogP 5.23, HBA 7, HBD 1, PSA 88.65, QED 0.44
Compound (SMILES): CC(C)c1ccc(NC(=O)c2scnc2CCc2ccncc2)cc1
InChIKey: CRENDBZETJAMRD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 by HTRF assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 351.48, ALogP 4.7, HBA 4, HBD 1, PSA 54.88, QED 0.7
Compound (SMILES): CCC(C)c1ncc(C(O)c2ccccc2)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: BIUOUNYSALWNIX-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human recombinant MCD
Measurement: IC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 472.43, ALogP 5.78, HBA 4, HBD 2, PSA 58.28, QED 0.45
Compound (SMILES): CC(=O)Nc1c(C(C)=O)c(=O)n(C)c2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc12
InChIKey: VHSIAYLBCLUAFT-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: GPCRScan assay: inhibition of NOP
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 514.8, ALogP 6.39, HBA 5, HBD 1, PSA 81.06, QED 0.32
Compound (SMILES): Cc1c(NS(=O)(=O)c2ccccc2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12
InChIKey: VEFTXSASUDPXTQ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 495.56, ALogP 5.85, HBA 7, HBD 2, PSA 108.52, QED 0.29
Compound (SMILES): CC(=O)N(CC(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)c1ccccc1
InChIKey: SJHKJRARQHDQKM-FCHUYYIVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 395.5, ALogP 2.31, HBA 4, HBD 1, PSA 64.09, QED 0.78
Compound (SMILES): CCOC(=O)c1cn2ncc(C#N)c(NCc3ccc(Oc4ccccc4)cc3)c2c1C
InChIKey: QZGMBBYNWKYLKC-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 426.48, ALogP 5.1, HBA 7, HBD 1, PSA 88.65, QED 0.41
Compound (SMILES): CCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(OCc4ccccc4)cc3)c2c1C
InChIKey: KPWRKUSNWYTZJE-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 426.48, ALogP 5.01, HBA 7, HBD 1, PSA 88.65, QED 0.42
Compound (SMILES): CC(C)c1ncc(CO)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: HOFKVRVYUYRLOR-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human recombinant MCD
Measurement: IC50 = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 382.3, ALogP 3.8, HBA 4, HBD 2, PSA 58.28, QED 0.79
Compound (SMILES): OCc1cnc(-c2ccncc2)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: GIAOIYACAXXRBN-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human recombinant MCD
Measurement: IC50 = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 417.31, ALogP 3.74, HBA 5, HBD 2, PSA 71.17, QED 0.63
Compound (SMILES): Cc1c(NCc2ccccc2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12
InChIKey: HXKOQMDEXFGKGR-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK
Measurement: IC50 = 6130 nM (pChEMBL 5.210000038146973)
Descriptors: MW 445.53, ALogP 6.66, HBA 6, HBD 2, PSA 74.38, QED 0.29
Compound (SMILES): CC(=O)Nc1c(C(C)C)c(=O)n(C)c2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc12
InChIKey: RNMRJQUHDLMTCB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity at the CB1 receptor
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 514.84, ALogP 7.31, HBA 4, HBD 1, PSA 63.99, QED 0.31
Compound (SMILES): COc1cc2c(c(OC)c1)C1C3CCCC(C(=O)N1CC2)N3C(=O)C(=O)c1ccc(Cl)cc1Cl
InChIKey: FVHXMOZHBQJJKO-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12 rotamase activity
Measurement: Ki = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 503.38, ALogP 4.08, HBA 5, HBD 0, PSA 76.15, QED 0.46
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2scnc2CCc2cnoc2)cc1
InChIKey: FQOHPYXGUDBOTN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 by HTRF assay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 355.46, ALogP 4.47, HBA 5, HBD 1, PSA 68.02, QED 0.73
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1scnc1CCc1ccncc1
InChIKey: OOSJKYVNWICOCS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 by HTRF assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 411.84, ALogP 5.25, HBA 4, HBD 1, PSA 54.88, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)c2scnc2CCc2cnoc2)c(F)c1
InChIKey: KFBJPQREQLLUNY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 by HTRF assay
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 331.37, ALogP 3.62, HBA 5, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): COc1c2oc(=O)c(N)cc2cc2c(C)coc12
InChIKey: FNRDKFVSUUGSND-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A activity
Measurement: IC50 = 21740 nM (pChEMBL 4.659999847412109)
Descriptors: MW 245.23, ALogP 2.44, HBA 5, HBD 1, PSA 78.6, QED 0.67
Compound (SMILES): Cc1coc2cc3oc(=O)c(NC(=O)CN)cc3cc12
InChIKey: MNKUYMIFZBIEPU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A activity
Measurement: IC50 = 12350 nM (pChEMBL 4.909999847412109)
Descriptors: MW 272.26, ALogP 1.74, HBA 5, HBD 2, PSA 98.47, QED 0.69
Compound (SMILES): Cc1cc(=O)oc2cc(OC3CCCCC3=O)ccc12
InChIKey: VLZYGOANNLHKCX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A activity
Measurement: IC50 = 43020 nM (pChEMBL 4.369999885559082)
Descriptors: MW 272.3, ALogP 2.99, HBA 4, HBD 0, PSA 56.51, QED 0.79
Compound (SMILES): CCOC(=O)c1cn2ncc(C#N)c(Oc3ccc(Oc4ccccc4)cc3)c2c1C
InChIKey: VEPVBTZAOBNEHW-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK
Measurement: IC50 = 5420 nM (pChEMBL 5.269999980926514)
Descriptors: MW 413.43, ALogP 5.28, HBA 7, HBD 0, PSA 85.85, QED 0.4
Compound (SMILES): C/C=C/Cc1noc(N)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: MOSPPSJYAWBHCQ-NSCUHMNNSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibitory activity against recombinant human MCD MBP fusion protein
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 380.29, ALogP 4.35, HBA 4, HBD 2, PSA 72.28, QED 0.61
Compound (SMILES): COc1cc2c(c(OC)c1)C1C3CCCC(C(=O)N1CC2)N3C(=O)C(=O)c1cccnc1
InChIKey: DOMYQNDGOGEIPJ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12 rotamase activity
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 435.48, ALogP 2.17, HBA 6, HBD 0, PSA 89.04, QED 0.54
Compound (SMILES): COc1cc2c(c(OC)c1)C1C3CCCC(C(=O)N1CC2)N3C(=O)C(=O)c1ccncc1
InChIKey: FKCKHHUOKPWTNI-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12 rotamase activity
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 435.48, ALogP 2.17, HBA 6, HBD 0, PSA 89.04, QED 0.54
Compound (SMILES): Cc1cc(=O)oc2cc3oc4c(c3cc12)CCCC4
InChIKey: GSCQGWISTGMGFM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A activity
Measurement: IC50 = 65250 nM (pChEMBL 4.179999828338623)
Descriptors: MW 254.28, ALogP 3.73, HBA 3, HBD 0, PSA 43.35, QED 0.57
Compound (SMILES): COC(=O)CCc1cnc(C(C)C)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: DGEBBEBLKPMGAN-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human recombinant MCD
Measurement: IC50 = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 438.37, ALogP 4.41, HBA 5, HBD 1, PSA 64.35, QED 0.54
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(Nc4ccc5[nH]ncc5c4)c3c2C)cc1
InChIKey: BTCBHDFRJJQYRE-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: [3H]Gabapentin binding in human A710 membrane expressing alpha-2delta subunit of calcium channel
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 412.5, ALogP 5.36, HBA 6, HBD 2, PSA 80.65, QED 0.41