lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(CNC(=O)CCCCCCC(C)C)ccc1O
InChIKey: XJQPQKLURWNAAH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.43, ALogP 4.01, HBA 3, HBD 2, PSA 58.56, QED 0.64
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CN=[N+]=[N-]
InChIKey: OYKHLILMMFSQQP-PXNSSMCTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at cloned human opioid receptor kappa 1
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 379.46, ALogP 3.14, HBA 4, HBD 2, PSA 115.32, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N2CCN(C(C)=O)CC2)C(=O)NO)cc1
InChIKey: DVXDZENYHAGFRW-JOCHJYFZSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP-8
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 576.63, ALogP 0.96, HBA 9, HBD 2, PSA 155.02, QED 0.31
Compound (SMILES): C[C@@H](c1ccc(O)cc1)[C@@H](N)C(=O)N[C@H]1C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(=O)O)C(C)(C)SSC1(C)C
InChIKey: ABAHQIMHTWGRPU-OUZCYRFOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was evaluated for its ability to displace [3H]- CTOP (mu opioid receptor selective ligand)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 659.83, ALogP 1.67, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)c1ccc(I)cc1O)N2C
InChIKey: QYYWMLHRGDGTBW-TVSZOZCSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin Transporter Affinity against rat whole brain using [3H]paroxetine as radioligand
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 445.25, ALogP 2.18, HBA 6, HBD 1, PSA 76.07, QED 0.57
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)c1ccccc1O)N2C
InChIKey: PEISRHQJLATJPJ-TVSZOZCSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin Transporter Affinity against rat whole brain using [3H]paroxetine as radioligand
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 319.36, ALogP 1.57, HBA 6, HBD 1, PSA 76.07, QED 0.85
Compound (SMILES): Fc1ccc(C(OCCC2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: QWAAKIRPIKMRGP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter of rat caudate putamen tissue
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 449.59, ALogP 6.81, HBA 2, HBD 0, PSA 12.47, QED 0.34
Compound (SMILES): CC1(c2cc(-c3ccc(Cl)cc3)[nH]n2)CCN(Cc2ccccc2)CC1
InChIKey: UOIRCOOXVJGCIE-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone from human dopamine receptor D4 (hD4) receptor stably expressed in HEK293 cells.
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 365.91, ALogP 5.28, HBA 2, HBD 1, PSA 31.92, QED 0.68
Compound (SMILES): Cc1c(-c2ccc(Cl)cc2)nc(N)nc1C1CCN(CCc2ccccc2)CC1
InChIKey: LXBQQANESCMCJU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone from human dopamine receptor D4 (hD4) receptor stably expressed in HEK293 cells.
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 406.96, ALogP 5.11, HBA 4, HBD 1, PSA 55.04, QED 0.64
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CO
InChIKey: HICLVBHTXPRGHR-PXNSSMCTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at cloned human opioid receptor kappa 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.45, ALogP 1.82, HBA 4, HBD 3, PSA 86.79, QED 0.78
Compound (SMILES): COC[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: FGGSSIPXWYFTOV-RXVVDRJESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at cloned human opioid receptor kappa 1
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 368.48, ALogP 2.48, HBA 4, HBD 2, PSA 75.79, QED 0.85
Compound (SMILES): C[C@H](c1ccc(O)cc1)[C@H](N)C(=O)N[C@H]1C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(=O)O)C(C)(C)SSC1(C)C
InChIKey: ABAHQIMHTWGRPU-IPEGHREBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was evaluated for its ability to displace [3H]- CTOP (mu opioid receptor selective ligand)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 659.83, ALogP 1.67, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): C[C@H](c1ccc(O)cc1)[C@@H](N)C(=O)N[C@H]1C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(=O)O)C(C)(C)SSC1(C)C
InChIKey: ABAHQIMHTWGRPU-ODJGSJHLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was evaluated for its ability to displace [3H]- CTOP (mu opioid receptor selective ligand)
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 659.83, ALogP 1.67, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): C[C@@H](c1ccc(O)cc1)[C@H](N)C(=O)N[C@H]1C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(=O)O)C(C)(C)SSC1(C)C
InChIKey: ABAHQIMHTWGRPU-FNKBIRPFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was evaluated for its ability to displace [3H]- CTOP (mu opioid receptor selective ligand)
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 659.83, ALogP 1.67, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N2CCN(C(=O)OCc3ccccc3)CC2)C(=O)NO)c(C)c1C
InChIKey: GDYDGGBDRIVFOF-MUUNZHRXSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP-8
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 710.81, ALogP 3.68, HBA 10, HBD 2, PSA 164.25, QED 0.21
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CC[C@H](C(=O)NO)N(Cc2ccc3c(c2)OCO3)S(=O)(=O)c2c(C)cc(OC)c(C)c2C)CC1
InChIKey: CMNKCJOQYZYEJJ-HSZRJFAPSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP-8
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 648.74, ALogP 2.49, HBA 10, HBD 2, PSA 164.25, QED 0.27
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N2CCN(C(C)=O)CC2)C(=O)NO)c(C)c1C
InChIKey: AIGCCIDMQBSCJA-HSZRJFAPSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP-8
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 618.71, ALogP 1.88, HBA 9, HBD 2, PSA 155.02, QED 0.3
Compound (SMILES): c1ccc(CCN2CCN(c3cc(-c4ccccc4)[nH]n3)CC2)cc1
InChIKey: ZLLPRPCSBDCTBZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone from human dopamine receptor D4 (hD4) receptor stably expressed in HEK293 cells.
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 332.45, ALogP 3.44, HBA 3, HBD 1, PSA 35.16, QED 0.78
Compound (SMILES): COc1ccccc1C(=O)N[C@]1(OC)C(=O)N2C(C(=O)OCc3cccc(C)c3)=C(CSc3nncn3CC(=O)O)CO[C@@H]21
InChIKey: PDFLMEOJDBZIJL-PXJZQJOASA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: The compound was evaluated for the inhibitory activity against cathepsin G
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 623.64, ALogP 1.74, HBA 12, HBD 2, PSA 171.41, QED 0.13
Compound (SMILES): C=CCOC[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: IQOYMDLVBQKZTR-REWPJTCUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at cloned human opioid receptor kappa 1
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 394.52, ALogP 3.03, HBA 4, HBD 2, PSA 75.79, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(CC=C(C)C)CC2)cc1
InChIKey: FJXZBLKBEVSCAB-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 382.48, ALogP 1.78, HBA 6, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCOCC2)cc1
InChIKey: MIMMUUIYLKITIG-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 357.43, ALogP 1.69, HBA 6, HBD 2, PSA 101.93, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)C(CC=C(C)C)(Cc2cccnc2)C(=O)NO)cc1
InChIKey: QDJTVBZWIYKRMZ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of matrix metalloprotease-13
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 404.49, ALogP 2.71, HBA 6, HBD 2, PSA 105.59, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)C(C)(Cc2cccnc2)C(=O)NO)cc1
InChIKey: BCVFMUCILNFXOC-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of matrix metalloprotease-13
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 350.4, ALogP 1.37, HBA 6, HBD 2, PSA 105.59, QED 0.6
Compound (SMILES): Cc1ccc(-c2nc(COc3ccc(CC(OC(C)C)C(=O)O)cc3)no2)cc1
InChIKey: JQGIWQISSXIVBM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity against human PPAR delta receptor in CV-1 cell was determined
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 396.44, ALogP 4.04, HBA 6, HBD 1, PSA 94.68, QED 0.58
Compound (SMILES): CC(C)OC(Cc1ccc(OCc2noc(-c3ccc(F)cc3)n2)cc1)C(=O)O
InChIKey: JARCLKXJFZURIW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity against human PPAR delta receptor in CV-1 cell was determined
Measurement: EC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 400.41, ALogP 3.88, HBA 6, HBD 1, PSA 94.68, QED 0.58
Compound (SMILES): CC(=O)OC[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: QEDGEMHEKUJZEF-UGKGYDQZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at cloned human opioid receptor kappa 1
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 396.49, ALogP 2.4, HBA 5, HBD 2, PSA 92.86, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(-c4ccccc4)cc3)CC2)cc1
InChIKey: UTDYWIPXAVCYCE-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 480.59, ALogP 3.68, HBA 6, HBD 2, PSA 95.94, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(OCCN4CCCCC4)cc3)CC2)cc1
InChIKey: PRBMKJZQAUSBQV-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 531.68, ALogP 2.87, HBA 8, HBD 2, PSA 108.41, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)C(C)(Cc2ccc(OCCN(C(C)C)C(C)C)cc2)C(=O)NO)cc1
InChIKey: UNQHIMAGAUGZGX-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of matrix metalloprotease-13
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 492.64, ALogP 3.47, HBA 7, HBD 2, PSA 105.17, QED 0.35
Compound (SMILES): Cc1cccc(-c2nc(COc3ccc(CC(OC(C)C)C(=O)O)cc3)no2)c1
InChIKey: IAFWMQLCVYEVEF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity against human PPAR delta receptor in CV-1 cell was determined
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 396.44, ALogP 4.04, HBA 6, HBD 1, PSA 94.68, QED 0.58
Compound (SMILES): CCCCCCCCCCCCC(C(=O)NO)S(=O)(=O)c1ccc(OC)cc1
InChIKey: ZGEUEQMPAIUHSM-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 942 nM (pChEMBL 6.03000020980835)
Descriptors: MW 413.58, ALogP 4.65, HBA 5, HBD 2, PSA 92.7, QED 0.25
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(C)cc3)CC2)cc1
InChIKey: CWVWYGJTCDBSIW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 418.52, ALogP 2.32, HBA 6, HBD 2, PSA 95.94, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3cccc(OC)c3)CC2)cc1
InChIKey: LCQNQVIUMDNDJS-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 434.51, ALogP 2.02, HBA 7, HBD 2, PSA 105.17, QED 0.51
Compound (SMILES): C#CCC(CC#C)(C(=O)NO)S(=O)(=O)c1ccc(OC)cc1
InChIKey: AUCTYKZCPSWUEL-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of matrix metalloprotease-13
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 321.35, ALogP 0.76, HBA 5, HBD 2, PSA 92.7, QED 0.46
Compound (SMILES): c1ccc(-n2cnc3cc4c(cc32)OCO4)cc1
InChIKey: IDYRCYDXFSHXAN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by avian c-Src tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 238.25, ALogP 2.75, HBA 4, HBD 0, PSA 36.28, QED 0.65
Compound (SMILES): CC(C)OC(Cc1ccc(OCc2noc(-c3ccc(Cl)cc3)n2)cc1)C(=O)O
InChIKey: GWIUJHBEHNTEIZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity against human PPAR delta receptor in CV-1 cell was determined
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 416.86, ALogP 4.39, HBA 6, HBD 1, PSA 94.68, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)C(C)(CC2CCCCC2)C(=O)NO)cc1
InChIKey: VEUYFZWVWBJLBT-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of matrix metalloprotease-13
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 355.46, ALogP 2.7, HBA 5, HBD 2, PSA 92.7, QED 0.6
Compound (SMILES): C=C1C[C@@H](/C=C/C(C)=C/C(=O)O)[C@@H](c2ccc3c(c2)C(C)(C)CCC3(C)C)C1
InChIKey: QBAULHNXDNFOSH-ZUAYEZCDSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Effective potency in transcriptional activation assay in CV-1 cells expressing Retinoid X receptor RXR gamma
Measurement: EC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 378.56, ALogP 6.67, HBA 1, HBD 1, PSA 37.3, QED 0.36
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1ccc(N2CCN(CCCCNC3=Nc4ccccc4OC3)CC2)cc1
InChIKey: HNIJOAWTFLCFJN-WLHGVMLRSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at cloned human D4 dopamine receptor in CHO cells using [3H]-YM 09151 as radioligand
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 364.49, ALogP 3.3, HBA 5, HBD 1, PSA 40.1, QED 0.8
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CN
InChIKey: ISHAKGBNYWIIMP-PXNSSMCTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at cloned human opioid receptor kappa 1
Measurement: IC50 = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 353.47, ALogP 1.79, HBA 4, HBD 3, PSA 92.58, QED 0.78
Compound (SMILES): CC(C)C[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
InChIKey: BGZKIXYCRZWYDF-MRXNPFEDSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 402.93, ALogP 4.62, HBA 7, HBD 3, PSA 87.89, QED 0.51
Compound (SMILES): Oc1cc2ncn(-c3ccccc3)c2cc1O
InChIKey: FUGNZKDWKNTIQF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by avian c-Src tyrosine kinase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 226.24, ALogP 2.44, HBA 4, HBD 2, PSA 58.28, QED 0.63
Compound (SMILES): COc1cc2ncn(-c3ccccc3)c2cc1OC
InChIKey: DQTIAPJPNNWWDC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by avian c-Src tyrosine kinase
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 254.29, ALogP 3.04, HBA 4, HBD 0, PSA 36.28, QED 0.72
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)O
InChIKey: QXZGBUJJYSLZLT-FDISYFBBSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: In vitro 50 % Maximal response in jugular vein expressing B2 receptor
Measurement: ED50 = 1.65 nM (pChEMBL 8.779999732971191)
Descriptors: MW 1060.23
Compound (SMILES): CC(/C=C/[C@@]1(C)CCC[C@@H]1c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: FJIBZFRLRGXSSC-HOBAOKGYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective potency in transcriptional activation assay in CV-1 cells expressing Retinoid X receptor RXR alpha
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 380.57, ALogP 6.9, HBA 1, HBD 1, PSA 37.3, QED 0.46
Compound (SMILES): CC(/C=C/[C@]1(C)CCC[C@@H]1c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: FJIBZFRLRGXSSC-HYMPPABESA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Effective potency in transcriptional activation assay in CV-1 cells expressing Retinoid X receptor RXR gamma
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 380.57, ALogP 6.9, HBA 1, HBD 1, PSA 37.3, QED 0.46
Compound (SMILES): CC(/C=C/[C@]12CCC[C@@]1(c1ccc3c(c1)C(C)(C)CCC3(C)C)C2)=C\C(=O)O
InChIKey: WYLRCUSVWGFVQB-FCYKCFNLSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Effective potency in transcriptional activation assay in CV-1 cells expressing Retinoid X receptor RXR beta
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 378.56, ALogP 6.43, HBA 1, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2ccc(-n3cnc4cc(C#N)ccc43)cc12
InChIKey: KVKYGVOAHGNAKZ-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Compound was tested for the inhibition of forskolin-stimulated adenylate cyclase at 5-hydroxytryptamine 1A receptor in guinea pig
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 355.45, ALogP 4.02, HBA 4, HBD 1, PSA 60.64, QED 0.6
Compound (SMILES): CC(CC(=O)O)(CC(=O)O)c1ccccc1
InChIKey: LEHVKCUBJITYCL-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 222.24, ALogP 1.89, HBA 2, HBD 2, PSA 74.6, QED 0.8
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cc(CN3CCCCC3=O)n[nH]2)CC1
InChIKey: RBXJHORKDXVNCU-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Compound was evaluated for its binding affinity to COS cell membrane expressing the human Alpha-1D adrenergic receptor
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 411.55, ALogP 3.03, HBA 5, HBD 1, PSA 64.7, QED 0.76
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cc(CN3CCCCC3=O)nc(N)n2)CC1
InChIKey: BFLQALILHDTZOK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Compound was evaluated for its binding affinity to COS cell membrane expressing the human Alpha-1D adrenergic receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 438.58, ALogP 2.68, HBA 7, HBD 1, PSA 87.82, QED 0.71
Compound (SMILES): CCCCCCCCCCCCS(=O)(=O)N[C@@H](CC(=O)[O-])C[N+](C)(C)C
InChIKey: MTWKPLOOPDPZCJ-SFHVURJKSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: Inhibition of rat liver mitochondrial carnitine palmitoyltransferase 1 using [14C]palmitoyl-CoA radioligand
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 392.61, ALogP 2.04, HBA 4, HBD 1, PSA 86.3, QED 0.3
Compound (SMILES): C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]12
InChIKey: JWUBBDSIWDLEOM-DTOXIADCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 400.65, ALogP 6.73, HBA 2, HBD 2, PSA 40.46, QED 0.52
Compound (SMILES): Clc1ccc(-c2cc(C3CCN(Cc4cccc(Cl)c4)CC3)[nH]n2)cc1
InChIKey: KYOJMOVGLXPOHH-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone from human dopamine receptor D4 (hD4) receptor stably expressed in HEK293 cells.
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 386.33, ALogP 5.76, HBA 2, HBD 1, PSA 31.92, QED 0.62
Compound (SMILES): c1ccc(Cc2cc(C3CCN(Cc4ccccc4)CC3)[nH]n2)cc1
InChIKey: QAPWGFAFNBTWSU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone from human dopamine receptor D4 (hD4) receptor stably expressed in HEK293 cells.
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 331.46, ALogP 4.38, HBA 2, HBD 1, PSA 31.92, QED 0.75
Compound (SMILES): Cc1cc(O)ccc1C[C@@H](N)C(=O)N[C@H]1C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(=O)O)C(C)(C)SSC1(C)C
InChIKey: KEUIDCYDWUYLMB-NJRQHTIISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was evaluated for its ability to displace [3H]- CTOP (mu opioid receptor selective ligand)
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 659.83, ALogP 1.42, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): COc1cc(C[C@H](N)C(=O)N[C@H]2C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](C(=O)O)C(C)(C)SSC2(C)C)ccc1O
InChIKey: LKDXELPLORFJQR-WNLYKICVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was evaluated for the binding affinity in comparison with [3H][p-Cl-Phe4]-DPDPE (delta opioid receptor selective ligand)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 675.83, ALogP 1.12, HBA 10, HBD 7, PSA 209.18, QED 0.2
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cc(CN3CCCCC3=O)on2)CC1
InChIKey: DSMKEQAYQKRDDL-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Compound was evaluated for its binding affinity to COS cell membrane expressing the human Alpha-1D adrenergic receptor
Measurement: Ki = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 412.53, ALogP 3.3, HBA 6, HBD 0, PSA 62.05, QED 0.7
Compound (SMILES): CC(C)OC(Cc1ccc(OCc2noc(-c3cc(F)cc(F)c3)n2)cc1)C(=O)O
InChIKey: HLFFVADRJBLYLA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity against human PPAR delta receptor in CV-1 cell was determined
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 418.4, ALogP 4.01, HBA 6, HBD 1, PSA 94.68, QED 0.56
Compound (SMILES): C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12
InChIKey: QYSXJUFSXHHAJI-YRZJJWOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.65, ALogP 7.62, HBA 1, HBD 1, PSA 20.23, QED 0.5
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)c([N+](=O)[O-])c2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O
InChIKey: OJUQGPYQUAXREA-WJNSRDFLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was evaluated for its ability to displace [3H]- CTOP (opioid receptor mu selective ligand)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 690.8, ALogP 1.02, HBA 11, HBD 7, PSA 243.09, QED 0.12
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@]2(N)CCC3C=C(O)C=CC3C2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O
InChIKey: IWDKQFKJJQRUSL-XKZJSZITSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was evaluated for its ability to displace [3H]- CTOP (opioid receptor mu selective ligand)
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 673.86, ALogP 1.96, HBA 9, HBD 7, PSA 199.95, QED 0.23
Compound (SMILES): Clc1ccc(-c2cc(C3CCN(CC4CCCCC4)CC3)[nH]n2)cc1
InChIKey: GTMVYXIUBGBXAW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone from human dopamine receptor D4 (hD4) receptor stably expressed in HEK293 cells.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 357.93, ALogP 5.49, HBA 2, HBD 1, PSA 31.92, QED 0.78
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)c(N)c2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O
InChIKey: DRVAKLOZNKQVGM-TZYAJKAJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was evaluated for its ability to displace [3H]- CTOP (mu opioid receptor selective ligand)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 660.82, ALogP 0.69, HBA 10, HBD 8, PSA 225.97, QED 0.12
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CNC(=O)c1ccccc1
InChIKey: VMTCEUXGAGRBNX-OZXSUGGESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at cloned human opioid receptor kappa 1
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 457.57, ALogP 3.26, HBA 4, HBD 3, PSA 95.66, QED 0.53
Compound (SMILES): CC(=O)NC[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: CVBFXYSQQQVPOA-UGKGYDQZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at cloned human opioid receptor kappa 1
Measurement: IC50 = 9380 nM (pChEMBL 5.03000020980835)
Descriptors: MW 395.5, ALogP 1.97, HBA 4, HBD 3, PSA 95.66, QED 0.72
Compound (SMILES): Cc1cc(C2CCN(Cc3ccccc3)CC2)[nH]n1
InChIKey: BRZAPKIDJOPKEJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone from human dopamine receptor D4 (hD4) receptor stably expressed in HEK293 cells.
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 255.37, ALogP 3.1, HBA 2, HBD 1, PSA 31.92, QED 0.91
Compound (SMILES): Clc1ccc(-c2cc(C3CCN(CCCc4ccccc4)CC3)[nH]n2)cc1
InChIKey: NBVOTNJROVCMMX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone from human dopamine receptor D4 (hD4) receptor stably expressed in HEK293 cells.
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 379.94, ALogP 5.54, HBA 2, HBD 1, PSA 31.92, QED 0.61
Compound (SMILES): CC(C)OC(Cc1ccc(OCc2noc(-c3ccc(C(C)(C)C)cc3)n2)cc1)C(=O)O
InChIKey: UNOREIGWESJDHG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity against human PPAR delta receptor in CV-1 cell was determined
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 438.52, ALogP 5.03, HBA 6, HBD 1, PSA 94.68, QED 0.5
Compound (SMILES): CC(C)OC(Cc1ccc(OCc2noc(-c3ccc(OC(F)(F)F)cc3)n2)cc1)C(=O)O
InChIKey: JGVVJDWQQMDOFB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity against human PPAR delta receptor in CV-1 cell was determined
Measurement: EC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 466.41, ALogP 4.63, HBA 7, HBD 1, PSA 103.91, QED 0.46
Compound (SMILES): CC(C)OC(Cc1ccc(OCc2noc(-c3ccc(C(F)(F)F)cc3)n2)cc1)C(=O)O
InChIKey: TWCAQPUTMNMHKG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity against human PPAR delta receptor in CV-1 cell was determined
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 450.41, ALogP 4.76, HBA 6, HBD 1, PSA 94.68, QED 0.5
Compound (SMILES): Cc1c(-c2ccccc2)n[nH]c1C1=CCN(CCc2ccccc2)CC1
InChIKey: YYWRRBMZAGSBNZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone from human dopamine receptor D4 (hD4) receptor stably expressed in HEK293 cells.
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 343.47, ALogP 4.72, HBA 2, HBD 1, PSA 31.92, QED 0.73
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CNC(=O)C(C)(C)C
InChIKey: OWRPMMAPXSPOTG-REWPJTCUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at cloned human opioid receptor kappa 1
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 437.58, ALogP 2.99, HBA 4, HBD 3, PSA 95.66, QED 0.67
Compound (SMILES): O=C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIKey: ORZXYSPOAVJYRU-HOTGVXAUSA-N
Target: Chymotrypsin-like elastase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNI1
Assay: Inhibition of Flavobacterium meningosepticum PEP
Measurement: IC50 = 51.6 nM (pChEMBL 7.289999961853027)
Descriptors: MW 330.38, ALogP 1.98, HBA 4, HBD 0, PSA 66.92, QED 0.79
Compound (SMILES): CC(C)OC(Cc1ccc(OCc2noc(-c3ccc(C(C)C)cc3)n2)cc1)C(=O)O
InChIKey: JTOAFJBWGZQGSU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity against human PPAR delta receptor in CV-1 cell was determined
Measurement: EC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 424.5, ALogP 4.86, HBA 6, HBD 1, PSA 94.68, QED 0.5
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CNCc1ccccc1
InChIKey: ZXCCLWMAQYTFDD-IGKIAQTJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at cloned human opioid receptor kappa 1
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 443.59, ALogP 3.62, HBA 4, HBD 3, PSA 78.59, QED 0.52
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: OPZKBPQVWDSATI-KHPPLWFESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 417.63, ALogP 7.05, HBA 3, HBD 2, PSA 58.56, QED 0.2
Compound (SMILES): CC(C)OC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)c1ccc(I)cc1O)N2C
InChIKey: ZBVHUAVLYQHNQZ-MPCAOIJTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin Transporter Affinity against rat whole brain using [3H]paroxetine as radioligand
Measurement: IC50 = 4507 nM (pChEMBL 5.349999904632568)
Descriptors: MW 473.31, ALogP 2.96, HBA 6, HBD 1, PSA 76.07, QED 0.54
Compound (SMILES): CCNC(=O)NC[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: AKFDHTVXZQKREB-UGKGYDQZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at cloned human opioid receptor kappa 1
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 424.55, ALogP 2.15, HBA 4, HBD 4, PSA 107.69, QED 0.57
Compound (SMILES): Clc1ccc(-c2cc(C3CCN(Cc4ccccc4)C3)[nH]n2)cc1
InChIKey: HISVPUHXONHOSX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone from human dopamine receptor D4 (hD4) receptor stably expressed in HEK293 cells.
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 337.85, ALogP 4.72, HBA 2, HBD 1, PSA 31.92, QED 0.75
Compound (SMILES): Clc1ccc(-c2cc(C3CCCCN3Cc3ccccc3)[nH]n2)cc1
InChIKey: HZAQPOKTYPPOTH-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone from human dopamine receptor D4 (hD4) receptor stably expressed in HEK293 cells.
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 351.88, ALogP 5.46, HBA 2, HBD 1, PSA 31.92, QED 0.68
Compound (SMILES): Clc1ccc(-c2cc(C3CCCN(Cc4ccccc4)C3)[nH]n2)cc1
InChIKey: RKWDQZZKDQAENU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone from human dopamine receptor D4 (hD4) receptor stably expressed in HEK293 cells.
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 351.88, ALogP 5.11, HBA 2, HBD 1, PSA 31.92, QED 0.71
Compound (SMILES): c1ccc(CCN2CCC(c3cc(-c4ccncc4)[nH]n3)CC2)cc1
InChIKey: HXHXEJHGUJSCBJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone from human dopamine receptor D4 (hD4) receptor stably expressed in HEK293 cells.
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 332.45, ALogP 3.89, HBA 3, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1Cl
InChIKey: LINPIYWFGCPVIE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 197.45, ALogP 3.35, HBA 1, HBD 1, PSA 20.23, QED 0.68
Compound (SMILES): CCc1c(C2CCN(Cc3ccccc3)CC2)n[nH]c1-c1ccc(Cl)cc1
InChIKey: GJUDGMHZQOXKJL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone from human dopamine receptor D4 (hD4) receptor stably expressed in HEK293 cells.
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 379.94, ALogP 5.67, HBA 2, HBD 1, PSA 31.92, QED 0.62
Compound (SMILES): Cc1c(C2CCN(Cc3ccccc3)CC2)n[nH]c1-c1ccc(Cl)cc1
InChIKey: GWSJSKIZAIMZOZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone from human dopamine receptor D4 (hD4) receptor stably expressed in HEK293 cells.
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 365.91, ALogP 5.42, HBA 2, HBD 1, PSA 31.92, QED 0.67
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CNCC(C)(C)C
InChIKey: LSZXSXIVNDQCSM-URXFXBBRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at cloned human opioid receptor kappa 1
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 423.6, ALogP 3.47, HBA 4, HBD 3, PSA 78.59, QED 0.66
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)c1ccc(I)cc1)N2C
InChIKey: BRRFCLVJGYVEQO-PFSRBDOWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin Transporter Affinity against rat whole brain using [3H]paroxetine as radioligand
Measurement: IC50 = 1052 nM (pChEMBL 5.980000019073486)
Descriptors: MW 429.25, ALogP 2.47, HBA 5, HBD 0, PSA 55.84, QED 0.55
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)c(I)c2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O
InChIKey: GJRSLVSQJOSXJL-TZYAJKAJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was evaluated for its ability to displace [3H]- CTOP (mu opioid receptor selective ligand)
Measurement: IC50 = 5530 nM (pChEMBL 5.260000228881836)
Descriptors: MW 771.7, ALogP 1.72, HBA 9, HBD 7, PSA 199.95, QED 0.16
Compound (SMILES): CN1CCC(c2cc(-c3ccc(Cl)cc3)[nH]n2)CC1
InChIKey: HSWZTUYZQLIVNT-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone from human dopamine receptor D4 (hD4) receptor stably expressed in HEK293 cells.
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 275.78, ALogP 3.54, HBA 2, HBD 1, PSA 31.92, QED 0.91
Compound (SMILES): Nc1nc(N)c2cc(/C=C/C(=O)Oc3ccccc3)ccc2n1
InChIKey: DGAFGQKBZPRSOB-VQHVLOKHSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against dihydrofolate reductase DHFR from Toxoplasma gondii
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 306.32, ALogP 2.41, HBA 6, HBD 2, PSA 104.12, QED 0.44
Compound (SMILES): Nc1nc(N)c2nc(COC(=O)c3ccccc3)cnc2n1
InChIKey: NNIMSHNIRHMFMH-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against dihydrofolate reductase DHFR from Toxoplasma gondii
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 296.29, ALogP 0.94, HBA 8, HBD 2, PSA 129.9, QED 0.68
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(C)CC2)cc1
InChIKey: NLPICQLAIKGJBE-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 370.47, ALogP 1.61, HBA 6, HBD 2, PSA 95.94, QED 0.43
Compound (SMILES): CC(C)(CO)NCc1ccc(-c2cc3ncnc(Nc4ccc5[nH]ccc5c4)c3s2)cc1
InChIKey: KJTNEZSZMBPREH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against Vascular endothelial growth factor receptor
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 443.58, ALogP 5.44, HBA 6, HBD 4, PSA 85.86, QED 0.27
Compound (SMILES): COc1ccc(CN2CCC(C(=O)NO)(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1
InChIKey: KLYIBVBIKFMTRO-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 434.51, ALogP 2.02, HBA 7, HBD 2, PSA 105.17, QED 0.51
Compound (SMILES): Cc1c(COC(=O)c2ccccc2)cnc2nc(N)nc(N)c12
InChIKey: GZOPYAIMWCUEBZ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against dihydrofolate reductase DHFR from Toxoplasma gondii
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 309.33, ALogP 1.85, HBA 7, HBD 2, PSA 117.01, QED 0.71
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(-n3cnc4cccnc43)cc12
InChIKey: SZSNAHWJFCIUBV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Compound was tested for the inhibition of forskolin-stimulated adenylate cyclase at 5-hydroxytryptamine 1A receptor in guinea pig
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 305.39, ALogP 3.01, HBA 4, HBD 1, PSA 49.74, QED 0.63
Compound (SMILES): COc1cccc2sc([C@H]3CCN(C[C@H](O)COc4cccc5[nH]ccc45)[C@H](C)C3)cc12
InChIKey: CBTPCFLJYTWCHA-QYZOEREBSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of 5-HT induced [35S]GTP-gamma-S, binding at human cloned 5-HT 1A receptors.
Measurement: Ki = 8.37 nM (pChEMBL 8.079999923706055)
Descriptors: MW 450.6, ALogP 5.4, HBA 5, HBD 2, PSA 57.72, QED 0.4
Compound (SMILES): CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: GIAZPLMMQOERPN-YUMQZZPRSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 214.26, ALogP 0.05, HBA 3, HBD 2, PSA 83.63, QED 0.69
Compound (SMILES): COc1ccc(CCN2CCC(C(=O)NO)(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1
InChIKey: VUXKPYYMTYYYCJ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 448.54, ALogP 2.06, HBA 7, HBD 2, PSA 105.17, QED 0.47
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(F)cc3)CC2)cc1
InChIKey: QZAKHVZDCIZWMH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 464.56, ALogP 3.32, HBA 6, HBD 2, PSA 95.94, QED 0.34
Compound (SMILES): c1ccc(CCCN(c2cc3ncnc(Nc4ccc5[nH]ccc5c4)c3s2)n2ccnc2)cc1
InChIKey: VTLQAHPWBDJOFR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against Vascular endothelial growth factor receptor
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 465.59, ALogP 6.02, HBA 7, HBD 2, PSA 74.66, QED 0.29
Compound (SMILES): COc1cccc2sc([C@H]3CCN(C[C@H](O)COc4cccc5[nH]ccc45)[C@@H](C)C3)cc12
InChIKey: CBTPCFLJYTWCHA-FHWLQOOXSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of 5-HT induced [35S]GTP-gamma-S, binding at human cloned 5-HT 1A receptors.
Measurement: Ki = 16.45 nM (pChEMBL 7.78000020980835)
Descriptors: MW 450.6, ALogP 5.4, HBA 5, HBD 2, PSA 57.72, QED 0.4
Compound (SMILES): CC(/C=C/C1=C(c2ccc3c(c2)C(C)(C)CCC3(C)C)CCC1)=C\C(=O)O
InChIKey: VYBMNAKWMZVNRX-WDWAOICLSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective potency in transcriptional activation assay in CV-1 cells expressing Retinoid X receptor RXR alpha
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 364.53, ALogP 6.56, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): CC(/C=C/[C@@H]1CCC[C@@H]1c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: HOAYGRVRYIUNNV-KNPWSOMWSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Effective potency in transcriptional activation assay in CV-1 cells expressing Retinoid X receptor RXR gamma
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 366.55, ALogP 6.51, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): COc1ccc(OC)c(C(=O)OCc2ccc3nc(N)nc(N)c3c2)c1
InChIKey: AVJYQOKXESFSHO-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against dihydrofolate reductase DHFR from Toxoplasma gondii
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 354.37, ALogP 2.17, HBA 8, HBD 2, PSA 122.58, QED 0.67
Compound (SMILES): Cc1c(CO)cnc2nc(N)nc(N)c12
InChIKey: YYQGALGCAWKAKY-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against dihydrofolate reductase DHFR from Toxoplasma gondii
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 205.22, ALogP -0.01, HBA 6, HBD 3, PSA 110.94, QED 0.6
Compound (SMILES): COc1cc(C(=O)OCc2ccc3nc(N)nc(N)c3c2)cc(OC)c1OC
InChIKey: BAGKYHYPCLBURO-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against dihydrofolate reductase DHFR from Toxoplasma gondii
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 384.39, ALogP 2.18, HBA 9, HBD 2, PSA 131.81, QED 0.61
Compound (SMILES): c1csc(-c2cc3ncnc(Nc4ccc5[nH]ccc5c4)c3s2)c1
InChIKey: YXIIIHIHDBMOTL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against Vascular endothelial growth factor receptor
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 348.46, ALogP 5.64, HBA 5, HBD 2, PSA 53.6, QED 0.44
Compound (SMILES): Nc1nc(N)c2cc(CNc3ccccc3)ccc2n1
InChIKey: SQHNSLWKFCXHKZ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against dihydrofolate reductase DHFR from Toxoplasma gondii
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 265.32, ALogP 2.41, HBA 5, HBD 3, PSA 89.85, QED 0.68
Compound (SMILES): COc1cccc2sc([C@@H]3CCN(C[C@H](O)COc4cccc5[nH]ccc45)[C@H](C)C3)cc12
InChIKey: CBTPCFLJYTWCHA-QRVBRYPASA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of 5-HT induced [35S]GTP-gamma-S, binding at human cloned 5-HT 1A receptors.
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 450.6, ALogP 5.4, HBA 5, HBD 2, PSA 57.72, QED 0.4
Compound (SMILES): COc1cccc2sc([C@@H]3CCN(C[C@H](O)COc4cccc5[nH]ccc45)[C@@H](C)C3)cc12
InChIKey: CBTPCFLJYTWCHA-OTWHNJEPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro affinity at the 5-HT reuptake site using [3H]paroxetine as radioligand in rat frontal cortex membranes
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 450.6, ALogP 5.4, HBA 5, HBD 2, PSA 57.72, QED 0.4
Compound (SMILES): CC(/C=C/C1=C(c2cc3c(cc2C)C(C)(C)CCC3(C)C)CCC1)=C\C(=O)O
InChIKey: GMUNIMQISYVYQW-PKAMWHFSSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Effective potency in transcriptional activation assay in CV-1 cells expressing Retinoid X receptor RXR gamma
Measurement: EC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 378.56, ALogP 6.87, HBA 1, HBD 1, PSA 37.3, QED 0.46