lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCNC(=O)C1CC(=O)N(C)/C(=N/c2ccc(OC)cc2)S1
InChIKey: QXVNYGOVPQWLGF-XDOYNYLZSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 391.54, ALogP 3.73, HBA 5, HBD 1, PSA 71, QED 0.65
Compound (SMILES): O=C(N/N=C/c1c(Cl)cccc1Cl)c1ccc(-n2cnnn2)cc1
InChIKey: QXZACYRFEJAGJY-QGMBQPNBSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 361.19, ALogP 2.73, HBA 6, HBD 1, PSA 85.06, QED 0.57
Compound (SMILES): O=C(O)/C=C/c1ccc(Cc2c(-c3ccccc3)c(=O)oc3cc(O)ccc23)cc1
InChIKey: YGKGINZAHYHTNB-JLHYYAGUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ER alpha in human MCF7 cells assessed as inhibition of estradiol-induced PR expression treated for 24 hrs after incubation with estradiol for 30 mins by laser scanning imaging cytometer analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 398.41, ALogP 4.85, HBA 4, HBD 2, PSA 87.74, QED 0.37
Compound (SMILES): Cc1cc(F)ccc1-c1c(Oc2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2oc1=O
InChIKey: OIMRVAOKBZRYOZ-NYYWCZLTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ER alpha in human MCF7 cells assessed as inhibition of estradiol-induced PR expression treated for 24 hrs after incubation with estradiol for 30 mins by laser scanning imaging cytometer analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 432.4, ALogP 5.5, HBA 5, HBD 2, PSA 96.97, QED 0.32
Compound (SMILES): Cc1cc(OC(F)(F)F)ccc1-c1c(Oc2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2oc1=O
InChIKey: SGOPFRYXITYBBT-NYYWCZLTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ER alpha in human MCF7 cells assessed as inhibition of estradiol-induced PR expression treated for 24 hrs after incubation with estradiol for 30 mins by laser scanning imaging cytometer analysis
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 498.41, ALogP 6.26, HBA 6, HBD 2, PSA 106.2, QED 0.24
Compound (SMILES): Cc1cc(F)ccc1-c1c(Oc2ccc(/C=C/C(=O)O)cc2)c2ccccc2oc1=O
InChIKey: GUTYUCQVLRHHTF-MDWZMJQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ER alpha in human MCF7 cells assessed as inhibition of estradiol-induced PR expression treated for 24 hrs after incubation with estradiol for 30 mins by laser scanning imaging cytometer analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 416.4, ALogP 5.8, HBA 4, HBD 1, PSA 76.74, QED 0.33
Compound (SMILES): Cc1cc(OC(F)(F)F)ccc1-c1c(Oc2ccc(/C=C/C(=O)O)cc2)c2ccccc2oc1=O
InChIKey: BWUMNOKLUCGAHO-MDWZMJQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ER alpha in human MCF7 cells assessed as inhibition of estradiol-induced PR expression treated for 24 hrs after incubation with estradiol for 30 mins by laser scanning imaging cytometer analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 482.41, ALogP 6.56, HBA 5, HBD 1, PSA 85.97, QED 0.25
Compound (SMILES): NC1(C(=O)O)CC1(F)CP(=O)(O)O
InChIKey: VHMPIZVLCHCGBT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35349
Assay: Agonist activity at rat mGluR6 expressed in HEK293 cells assessed as induction of inositol phosphate production by HTRF assay
Measurement: EC50 = 6010 nM (pChEMBL 5.21999979019165)
Descriptors: MW 213.1, ALogP -0.94, HBA 3, HBD 4, PSA 120.85, QED 0.45
Compound (SMILES): Cc1ccc(CNc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: OYBKZMMJXHMFSZ-LSCFUAHRSA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Binding affinity to human truncated HSC70 NBD (1 to 381 residues) by SPR analysis
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 386.41, ALogP -0.06, HBA 10, HBD 5, PSA 151.57, QED 0.41
Compound (SMILES): Nc1ncnc2c1nc(NCc1ccc(Cl)cc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: BTOXVGIGHWWRRK-XNIJJKJLSA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Binding affinity to human truncated HSC70 NBD (1 to 381 residues) by SPR analysis
Measurement: Kd = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 406.83, ALogP 0.29, HBA 10, HBD 5, PSA 151.57, QED 0.4
Compound (SMILES): NC(=O)C1CCCc2c(-c3ccc(Cl)c(Cl)c3)n[nH]c21
InChIKey: OQZPEYDZBJDMCK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.18, ALogP 3.29, HBA 2, HBD 2, PSA 71.77, QED 0.89
Compound (SMILES): COc1ccc(Oc2ccc(C(C)N(C)c3ncc4c(N)nc(N)nc4n3)cc2)cc1
InChIKey: OWHDETKHTAYSHV-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: T1VXA1
Assay: Inhibition of recombinant Schistosoma mansoni sirtuin 2 (21 to 322 residues) expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of substrate demyristoylation using (Z)-(Myr)-Lys-AMC as susbtrate after 1 hr in presence of NAD+ by homogeneous fluorescence based analysis
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 417.47, ALogP 3.58, HBA 9, HBD 2, PSA 125.3, QED 0.48
Compound (SMILES): CC(=O)Nc1ccc(-c2noc(CC3CCCN(Cc4cccc(F)c4C)C3)n2)cc1
InChIKey: XFSYGJBPBTWLFR-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of N-terminal His6 tagged human sirtuin 2 (25 to 389 residues) using Cbz-Lys(acetyl)-AMC as substrate after 4 hrs in presence of NAD+ by homogeneous fluorescence based analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 422.5, ALogP 4.6, HBA 5, HBD 1, PSA 71.26, QED 0.63
Compound (SMILES): N#Cc1cc(N2CCCC2=O)ccc1Sc1ccccc1CO
InChIKey: OUKQNNFKOXUENC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG cardiac ion channel
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 324.41, ALogP 3.33, HBA 4, HBD 1, PSA 64.33, QED 0.94
Compound (SMILES): Cc1nnsc1-c1noc([C@H]2CCCCN2C(=O)COc2ccccc2)n1
InChIKey: HBPCWQIREADORP-CQSZACIVSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 1672.6 nM (pChEMBL 5.78000020980835)
Descriptors: MW 385.45, ALogP 3.03, HBA 8, HBD 0, PSA 94.24, QED 0.67
Compound (SMILES): CCn1c(C)nc(Cl)c1-c1noc([C@H]2CCCCN2C(=O)COc2ccccc2)n1
InChIKey: WHQHCNTUURQNLJ-MRXNPFEDSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 163.8 nM (pChEMBL 6.789999961853027)
Descriptors: MW 429.91, ALogP 4.05, HBA 7, HBD 0, PSA 86.28, QED 0.59
Compound (SMILES): Cn1cnc(Br)c1-c1noc([C@H]2CCCCN2C(=O)COc2ccccc2)n1
InChIKey: FWSXGDAINVFNNO-CQSZACIVSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 249.5 nM (pChEMBL 6.599999904632568)
Descriptors: MW 446.31, ALogP 3.37, HBA 7, HBD 0, PSA 86.28, QED 0.6
Compound (SMILES): Cc1cc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)n(C)n1
InChIKey: PCBDINFYFWDEFZ-MRXNPFEDSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 507.1 nM (pChEMBL 6.289999961853027)
Descriptors: MW 381.44, ALogP 2.91, HBA 7, HBD 0, PSA 86.28, QED 0.68
Compound (SMILES): Cc1nn(C)c(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1Cl
InChIKey: GUFUJCNKQZLDLW-OAHLLOKOSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 251.6 nM (pChEMBL 6.599999904632568)
Descriptors: MW 415.88, ALogP 3.56, HBA 7, HBD 0, PSA 86.28, QED 0.63
Compound (SMILES): Cc1cc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)no1
InChIKey: ZNKGJYXXNRUTPW-MRXNPFEDSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 610.9 nM (pChEMBL 6.210000038146973)
Descriptors: MW 368.39, ALogP 3.17, HBA 7, HBD 0, PSA 94.49, QED 0.68
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1COc2ccc(C(=O)Nc3nc(CC(=O)O)cs3)cc21
InChIKey: DRQXQGKIDIFDMR-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 509.95, ALogP 3.23, HBA 8, HBD 2, PSA 135.13, QED 0.5
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1COc2ccc(C(=O)Nc3ccc(CC(=O)O)cc3)cc21
InChIKey: RYMUKDKHVVRTTN-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 164.9 nM (pChEMBL 6.78000020980835)
Descriptors: MW 502.93, ALogP 3.77, HBA 6, HBD 2, PSA 122.24, QED 0.5
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCSc2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIKey: LHGSACJLBSSDCA-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 56.9 nM (pChEMBL 7.25)
Descriptors: MW 519, ALogP 4.6, HBA 6, HBD 2, PSA 113.01, QED 0.49
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(C2CCCCC2)n1
InChIKey: ZNWQDUBLZSIJBM-GOSISDBHSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 663.9 nM (pChEMBL 6.179999828338623)
Descriptors: MW 369.47, ALogP 4.25, HBA 5, HBD 0, PSA 68.46, QED 0.79
Compound (SMILES): COC1CCC(c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)no2)CC1
InChIKey: AYAJOZKRMBDRTN-FAFZWHIHSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 221.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 399.49, ALogP 3.87, HBA 6, HBD 0, PSA 77.69, QED 0.73
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(C2C[C@@H]3CC[C@H]2C3)n1
InChIKey: ZXYQTBFFNMTFGT-IGEHEEHSSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 310.1 nM (pChEMBL 6.510000228881836)
Descriptors: MW 381.48, ALogP 4.11, HBA 5, HBD 0, PSA 68.46, QED 0.78
Compound (SMILES): COC(=O)[C@H]1CCCC[C@@H]1c1nc([C@H]2CCCCN2C(=O)COc2ccccc2)no1
InChIKey: VZZOFVUOCNDWSK-GBESFXJTSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 478.8 nM (pChEMBL 6.320000171661377)
Descriptors: MW 427.5, ALogP 3.65, HBA 7, HBD 0, PSA 94.76, QED 0.65
Compound (SMILES): CCn1cc(Sc2cc(Cl)ccc2OC)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChIKey: NUNAUHPKFIMYFI-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 472.8 nM (pChEMBL 6.329999923706055)
Descriptors: MW 480.97, ALogP 6.42, HBA 5, HBD 2, PSA 80.56, QED 0.32
Compound (SMILES): CCn1cc(S(=O)(=O)c2cc(Cl)ccc2OC)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChIKey: VMTUKCFGNXNXEC-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 512.97, ALogP 5.11, HBA 6, HBD 2, PSA 114.7, QED 0.36
Compound (SMILES): CC1(C)NC(=O)N(c2ccc(Cl)c(-c3nc([C@H]4CCCCN4C(=O)COc4ccccc4)no3)c2)C1=O
InChIKey: DUMBVTPKVSZOCF-HXUWFJFHSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 246.8 nM (pChEMBL 6.610000133514404)
Descriptors: MW 523.98, ALogP 4.36, HBA 7, HBD 1, PSA 117.87, QED 0.48
Compound (SMILES): Nc1ncc(Cl)c(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)no2)n1
InChIKey: JPLQZXXJZAJQIO-CQSZACIVSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 128.6 nM (pChEMBL 6.889999866485596)
Descriptors: MW 414.85, ALogP 2.89, HBA 8, HBD 1, PSA 120.26, QED 0.68
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2ccc(-n3cncn3)cc2)n1
InChIKey: QRGITPFGWQNYDV-HXUWFJFHSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 96.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 430.47, ALogP 3.45, HBA 8, HBD 0, PSA 99.17, QED 0.46
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2ccc(-n3cnnn3)cc2)n1
InChIKey: WMYBRWNUEJDGNT-LJQANCHMSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 98.1 nM (pChEMBL 7.010000228881836)
Descriptors: MW 431.46, ALogP 2.84, HBA 9, HBD 0, PSA 112.06, QED 0.46
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2cccc3[nH]cnc23)n1
InChIKey: PXIPYNYCVPWGFC-GOSISDBHSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 189.2 nM (pChEMBL 6.71999979019165)
Descriptors: MW 403.44, ALogP 3.75, HBA 6, HBD 1, PSA 97.14, QED 0.55
Compound (SMILES): CC(=O)c1ccc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)no2)cc1
InChIKey: PRUAYVZTRCAJTF-HXUWFJFHSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 30.4 nM (pChEMBL 7.519999980926514)
Descriptors: MW 405.45, ALogP 4.07, HBA 6, HBD 0, PSA 85.53, QED 0.57
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2cnc3ccccc3n2)n1
InChIKey: ODFMDRLUQFXIOG-HXUWFJFHSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 235.4 nM (pChEMBL 6.630000114440918)
Descriptors: MW 415.45, ALogP 3.81, HBA 7, HBD 0, PSA 94.24, QED 0.49
Compound (SMILES): CS(=O)(=O)c1cccc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)no2)c1
InChIKey: GPQRBEMSMYFFHH-LJQANCHMSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 124.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 441.51, ALogP 3.27, HBA 7, HBD 0, PSA 102.6, QED 0.58
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2ccc(Cl)nc2)n1
InChIKey: PDMNWSYRVCDVTJ-MRXNPFEDSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 253.8 nM (pChEMBL 6.599999904632568)
Descriptors: MW 398.85, ALogP 3.92, HBA 6, HBD 0, PSA 81.35, QED 0.61
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2ccc3ncsc3c2)n1
InChIKey: YTHCTEVKCAABIK-GOSISDBHSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 147.4 nM (pChEMBL 6.829999923706055)
Descriptors: MW 420.49, ALogP 4.48, HBA 7, HBD 0, PSA 81.35, QED 0.47
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2cc(F)c(F)cc2F)n1
InChIKey: JWHZIZHOJQOKRT-GOSISDBHSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 172.7 nM (pChEMBL 6.760000228881836)
Descriptors: MW 417.39, ALogP 4.29, HBA 5, HBD 0, PSA 68.46, QED 0.58
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2ccc(C(F)(F)F)nc2)n1
InChIKey: KUFCXMWGEPFRNK-MRXNPFEDSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 200.4 nM (pChEMBL 6.699999809265137)
Descriptors: MW 432.4, ALogP 4.28, HBA 6, HBD 0, PSA 81.35, QED 0.6
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2ccc3snnc3c2)n1
InChIKey: LEYLKYWEMMCISZ-QGZVFWFLSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 182.5 nM (pChEMBL 6.739999771118164)
Descriptors: MW 421.48, ALogP 3.87, HBA 8, HBD 0, PSA 94.24, QED 0.48
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2ccc3cccnc3n2)n1
InChIKey: HVXDVWCUEKYMNN-LJQANCHMSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 153.2 nM (pChEMBL 6.820000171661377)
Descriptors: MW 415.45, ALogP 3.81, HBA 7, HBD 0, PSA 94.24, QED 0.49
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2ccc3cnccc3n2)n1
InChIKey: UDFNATVZOGNEMV-HXUWFJFHSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 304.9 nM (pChEMBL 6.519999980926514)
Descriptors: MW 415.45, ALogP 3.81, HBA 7, HBD 0, PSA 94.24, QED 0.49
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2cnnc3ccccc23)n1
InChIKey: HAXWHCQECJELIW-HXUWFJFHSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 136.2 nM (pChEMBL 6.869999885559082)
Descriptors: MW 415.45, ALogP 3.81, HBA 7, HBD 0, PSA 94.24, QED 0.49
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2ccc3[nH]nnc3c2)n1
InChIKey: NWFUXRKVFUGCQW-GOSISDBHSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 915.7 nM (pChEMBL 6.039999961853027)
Descriptors: MW 404.43, ALogP 3.14, HBA 7, HBD 1, PSA 110.03, QED 0.54
Compound (SMILES): O=C1CCC(=O)N1c1cccc(-c2n[nH]c([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1
InChIKey: GYISTWMFXDMVOY-HXUWFJFHSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 126.7 nM (pChEMBL 6.900000095367432)
Descriptors: MW 459.51, ALogP 3.26, HBA 6, HBD 1, PSA 108.49, QED 0.57
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2ncc(C(=O)Nc3ccccc3)cc21
InChIKey: CSYWFTPANSJANS-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 237.3 nM (pChEMBL 6.619999885559082)
Descriptors: MW 459.91, ALogP 3.58, HBA 6, HBD 1, PSA 97.83, QED 0.63
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1C[C@H](C)c2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIKey: DXSQSQNMVPUGHR-AWEZNQCLSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 79.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 500.96, ALogP 4.61, HBA 5, HBD 2, PSA 113.01, QED 0.51
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1C[C@@H](C)c2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIKey: DXSQSQNMVPUGHR-CQSZACIVSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 500.96, ALogP 4.61, HBA 5, HBD 2, PSA 113.01, QED 0.51
Compound (SMILES): O=C(COc1ccccc1)N1CCOC[C@@H]1c1nc(-c2ccc3[nH]cnc3c2)no1
InChIKey: SBKNXNTYRMKELM-GOSISDBHSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 339.1 nM (pChEMBL 6.46999979019165)
Descriptors: MW 405.41, ALogP 2.59, HBA 7, HBD 1, PSA 106.37, QED 0.54
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2ncc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIKey: TUJKWHFTUCQLPS-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 168.6 nM (pChEMBL 6.769999980926514)
Descriptors: MW 503.92, ALogP 3.28, HBA 7, HBD 2, PSA 135.13, QED 0.52
Compound (SMILES): Nc1ccc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)cn1
InChIKey: JTXUPMSNFJQVKC-MRXNPFEDSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 221.3 nM (pChEMBL 6.659999847412109)
Descriptors: MW 379.42, ALogP 2.85, HBA 7, HBD 1, PSA 107.37, QED 0.73
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2ccc3[nH]cnc3c2)n1
InChIKey: PEIHMOWIFJZZIR-LJQANCHMSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 233.9 nM (pChEMBL 6.630000114440918)
Descriptors: MW 403.44, ALogP 3.75, HBA 6, HBD 1, PSA 97.14, QED 0.55
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCS(=O)(=O)c2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIKey: BXJOIACYNKRSLC-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 551, ALogP 3.28, HBA 7, HBD 2, PSA 147.15, QED 0.47
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2ccc(C(=O)Nc3ccccc3)cc21
InChIKey: ZRYXDCSJRSORNB-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 84.5 nM (pChEMBL 7.070000171661377)
Descriptors: MW 458.92, ALogP 4.19, HBA 5, HBD 1, PSA 84.94, QED 0.62
Compound (SMILES): COc1ccc(Cl)cc1CN1C(=O)OC(C)(C)c2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIKey: DBFNFKPMQGYVTI-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 96.8 nM (pChEMBL 7.010000228881836)
Descriptors: MW 494.93, ALogP 5.69, HBA 5, HBD 2, PSA 105.17, QED 0.46
Compound (SMILES): COc1ccc(Cl)cc1CN1C(=O)OC(C)(C)c2ccc(C(=O)Nc3nc(CC(=O)O)cs3)cc21
InChIKey: OKWUAJNPQZHKEL-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 59.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 515.98, ALogP 5.08, HBA 7, HBD 2, PSA 118.06, QED 0.45
Compound (SMILES): CC(=O)Nc1cccc(-n2nnc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1
InChIKey: ICDBXMYJZFBRKT-HXUWFJFHSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 71.4 nM (pChEMBL 7.150000095367432)
Descriptors: MW 420.47, ALogP 2.75, HBA 7, HBD 1, PSA 102.24, QED 0.66
Compound (SMILES): CC(=O)NCc1cccc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)no2)c1
InChIKey: QYZNIEXKIMGWER-OAQYLSRUSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 308.3 nM (pChEMBL 6.510000228881836)
Descriptors: MW 434.5, ALogP 3.51, HBA 6, HBD 1, PSA 97.56, QED 0.61
Compound (SMILES): CS(=O)(=O)NCc1cccc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)no2)c1
InChIKey: BWXAYDGOBJWNSB-HXUWFJFHSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 159.6 nM (pChEMBL 6.800000190734863)
Descriptors: MW 470.55, ALogP 2.92, HBA 7, HBD 1, PSA 114.63, QED 0.54
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2c(F)cc(C(=O)Nc3ccc(CC(=O)O)cc3)cc21
InChIKey: SUXLGYOGNWQOOU-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 84.7 nM (pChEMBL 7.070000171661377)
Descriptors: MW 534.95, ALogP 3.95, HBA 6, HBD 2, PSA 122.24, QED 0.47
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2c(F)cc(C(=O)Nc3nc(CC(=O)O)cs3)cc21
InChIKey: YTLRTCJVTXTTER-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 541.97, ALogP 3.41, HBA 8, HBD 2, PSA 135.13, QED 0.46
Compound (SMILES): COc1ccc2[nH]cc(C(=O)COc3ccncc3)c2c1
InChIKey: HQZXFUGUFAFHSU-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 657.6 nM (pChEMBL 6.179999828338623)
Descriptors: MW 282.3, ALogP 2.83, HBA 4, HBD 1, PSA 64.21, QED 0.73
Compound (SMILES): O=C(Nc1ccc(-c2nnn[nH]2)cc1)c1cccc(NS(=O)(=O)c2cccc(Cl)c2)c1
InChIKey: LYKJGYGOCYEOOB-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 454.9, ALogP 3.57, HBA 6, HBD 3, PSA 129.73, QED 0.41
Compound (SMILES): NC(=O)c1ccc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)cc1
InChIKey: UOXKYURYXQHCSW-GOSISDBHSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 254.8 nM (pChEMBL 6.590000152587891)
Descriptors: MW 406.44, ALogP 2.97, HBA 6, HBD 1, PSA 111.55, QED 0.67
Compound (SMILES): NS(=O)(=O)c1cccc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1
InChIKey: GRLJBXCOLCXJPE-GOSISDBHSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 205.2 nM (pChEMBL 6.690000057220459)
Descriptors: MW 442.5, ALogP 2.52, HBA 7, HBD 1, PSA 128.62, QED 0.62
Compound (SMILES): O=C(O)c1cccc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1
InChIKey: VYTGYKUFOSTDIK-GOSISDBHSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 1491.6 nM (pChEMBL 5.829999923706055)
Descriptors: MW 407.43, ALogP 3.57, HBA 6, HBD 1, PSA 105.76, QED 0.67
Compound (SMILES): O=C(O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCc4ccc(C(F)(F)F)cc43)c2)cc1
InChIKey: VZQWHCPAYJBPBS-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 121.6 nM (pChEMBL 6.920000076293945)
Descriptors: MW 504.49, ALogP 4.8, HBA 4, HBD 2, PSA 103.78, QED 0.52
Compound (SMILES): CCN(CC)C(=O)c1ccc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)cc1
InChIKey: JGMILTWDZMXZOP-JOCHJYFZSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 1035.9 nM (pChEMBL 5.989999771118164)
Descriptors: MW 462.55, ALogP 4.35, HBA 6, HBD 0, PSA 88.77, QED 0.49
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C(=O)O)cc2)cc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1C
InChIKey: YFWYSNNYPCLHSJ-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 568.2 nM (pChEMBL 6.25)
Descriptors: MW 492.48, ALogP 5.07, HBA 4, HBD 3, PSA 112.57, QED 0.44
Compound (SMILES): O=C(O)c1ccc(NC(=O)c2ccc(Cl)c(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)c2)cc1
InChIKey: ZXVNWQMGSFGEBN-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 138.9 nM (pChEMBL 6.860000133514404)
Descriptors: MW 499.76, ALogP 5.4, HBA 4, HBD 3, PSA 112.57, QED 0.42
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1cc(C(=O)Nc2ccc(C(=O)O)cc2)cc(OC)c1OC
InChIKey: BJACXOCJPLSUML-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 252.9 nM (pChEMBL 6.599999904632568)
Descriptors: MW 520.95, ALogP 4.12, HBA 7, HBD 3, PSA 140.26, QED 0.38
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccc(Cl)cc2)no1
InChIKey: HZVQRAMACLKZKO-GOSISDBHSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 227.8 nM (pChEMBL 6.639999866485596)
Descriptors: MW 397.86, ALogP 4.52, HBA 5, HBD 0, PSA 68.46, QED 0.63
Compound (SMILES): NC(=O)c1cccc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1
InChIKey: RSKRURYFYUMARZ-GOSISDBHSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 156.45 nM (pChEMBL 6.809999942779541)
Descriptors: MW 406.44, ALogP 2.97, HBA 6, HBD 1, PSA 111.55, QED 0.67
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccc(S(=O)(=O)NCCO)cc2)no1
InChIKey: QGHNHABITPZLLZ-HXUWFJFHSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 486.55, ALogP 2.14, HBA 8, HBD 2, PSA 134.86, QED 0.47
Compound (SMILES): O=C(c1cc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)ccn1)N1CCOCC1
InChIKey: KNINIBIMMPVUQN-OAQYLSRUSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 899.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 477.52, ALogP 2.74, HBA 8, HBD 0, PSA 110.89, QED 0.53
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccc(-c3cnc[nH]3)cc2)no1
InChIKey: XNUIVPRDANKSRO-OAQYLSRUSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 239.1 nM (pChEMBL 6.619999885559082)
Descriptors: MW 429.48, ALogP 4.26, HBA 6, HBD 1, PSA 97.14, QED 0.49
Compound (SMILES): Nc1cccc(-c2n[nH]c([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1
InChIKey: VRJABBUTSONQCQ-GOSISDBHSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 815.4 nM (pChEMBL 6.090000152587891)
Descriptors: MW 377.45, ALogP 3.19, HBA 5, HBD 2, PSA 97.13, QED 0.67
Compound (SMILES): CC(=O)Nc1cccc(-c2n[nH]c([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1
InChIKey: KLCURDNWGRHKIP-HXUWFJFHSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 340.35 nM (pChEMBL 6.46999979019165)
Descriptors: MW 419.49, ALogP 3.56, HBA 5, HBD 2, PSA 100.21, QED 0.64
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2n[nH]c([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1
InChIKey: BBJVILCGKJKEIO-LJQANCHMSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 175.4 nM (pChEMBL 6.760000228881836)
Descriptors: MW 455.54, ALogP 2.98, HBA 6, HBD 2, PSA 117.28, QED 0.57
Compound (SMILES): NC(=O)c1cccc(-c2n[nH]c([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1
InChIKey: UUPLSGILIIXFNZ-GOSISDBHSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 563.2 nM (pChEMBL 6.25)
Descriptors: MW 405.46, ALogP 2.7, HBA 5, HBD 2, PSA 114.2, QED 0.65
Compound (SMILES): O=C(O)c1ccc(C(=O)Nc2nn(Cc3ccc(OC(F)F)cc3)c3ccc(F)cc23)cc1
InChIKey: ZQNJHVSALZGLRX-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 513.5 nM (pChEMBL 6.289999961853027)
Descriptors: MW 455.39, ALogP 4.78, HBA 5, HBD 2, PSA 93.45, QED 0.42
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1cccc(C(=O)Nc2ccc(-c3nnn[nH]3)cc2)c1
InChIKey: IGHMIDUCAXGSAP-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 484.93, ALogP 3.58, HBA 7, HBD 3, PSA 138.96, QED 0.36
Compound (SMILES): O=C(COc1ccccc1)N1CCNCC1c1nc(-c2ccc(N3CCOCC3)cc2)no1
InChIKey: IXDSFLYDDSAPDN-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 489.1 nM (pChEMBL 6.309999942779541)
Descriptors: MW 449.51, ALogP 2.13, HBA 8, HBD 1, PSA 92.96, QED 0.61
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCCc2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIKey: HCPMLAAHDBJLCK-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 32.3 nM (pChEMBL 7.489999771118164)
Descriptors: MW 500.96, ALogP 4.44, HBA 5, HBD 2, PSA 113.01, QED 0.52
Compound (SMILES): O=C1Cc2ccc(-c3noc([C@H]4CCCCN4C(=O)COc4ccccc4)n3)cc2N1
InChIKey: XLAXXQBYJBMZTD-LJQANCHMSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 102.3 nM (pChEMBL 6.989999771118164)
Descriptors: MW 418.45, ALogP 3.36, HBA 6, HBD 1, PSA 97.56, QED 0.68
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIKey: BFVISWSBCVBJHU-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 502.93, ALogP 3.89, HBA 6, HBD 2, PSA 122.24, QED 0.52
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccc3[nH]c(=O)[nH]c3c2)no1
InChIKey: NCHMTERDWPJFRB-GOSISDBHSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 475.2 nM (pChEMBL 6.320000171661377)
Descriptors: MW 419.44, ALogP 3.04, HBA 6, HBD 2, PSA 117.11, QED 0.51
Compound (SMILES): O=C(Nc1ccc(-c2nnn[nH]2)cc1)c1nn(Cc2ccc(OC(F)F)cc2)c2ccc(F)cc12
InChIKey: ZPBDOQSMFPXRFB-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 2868.5 nM (pChEMBL 5.539999961853027)
Descriptors: MW 479.42, ALogP 4.26, HBA 7, HBD 2, PSA 110.61, QED 0.36
Compound (SMILES): CN1CCN(C(=O)COc2ccccc2)[C@@H](c2nc(-c3cccc(C(F)(F)F)c3)n[nH]2)C1
InChIKey: KOHGQBLJUIRTRB-GOSISDBHSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 54.7 nM (pChEMBL 7.260000228881836)
Descriptors: MW 445.45, ALogP 3.38, HBA 5, HBD 1, PSA 74.35, QED 0.65
Compound (SMILES): O=C1Cc2cc(-c3noc([C@H]4CCCCN4C(=O)COc4ccccc4)n3)ccc2N1
InChIKey: KVSXMJXPPGXRSH-LJQANCHMSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 418.45, ALogP 3.36, HBA 6, HBD 1, PSA 97.56, QED 0.68
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1cccc(C#Cc2ccc(C(=O)O)cc2)c1
InChIKey: KVBIBHDBHXJLCZ-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 85.15 nM (pChEMBL 7.070000171661377)
Descriptors: MW 441.89, ALogP 4.25, HBA 4, HBD 2, PSA 92.7, QED 0.58
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccc3[nH]cnc3c2)no1
InChIKey: DRGDCRIWFXFGPS-LJQANCHMSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 106.1 nM (pChEMBL 6.96999979019165)
Descriptors: MW 403.44, ALogP 3.75, HBA 6, HBD 1, PSA 97.14, QED 0.55
Compound (SMILES): O=C(NCc1ccc(-c2nnn[nH]2)cc1)c1nn(Cc2ccc(OC(F)F)cc2)c2ccc(F)cc12
InChIKey: JLBSIAKNWKCVHG-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 394.2 nM (pChEMBL 6.400000095367432)
Descriptors: MW 493.45, ALogP 3.94, HBA 7, HBD 2, PSA 110.61, QED 0.34
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2ccc(C(=O)Nc3ccc(-c4noc(=O)[nH]4)cc3)cc21
InChIKey: KAXYLHWMJPHRRU-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 542.96, ALogP 3.53, HBA 8, HBD 2, PSA 143.83, QED 0.38
Compound (SMILES): O=C1Cc2ccc(-c3n[nH]c([C@H]4CCCCN4C(=O)COc4ccccc4)n3)cc2N1
InChIKey: PFHSHMJSZLQURP-LJQANCHMSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 1152 nM (pChEMBL 5.940000057220459)
Descriptors: MW 417.47, ALogP 3.1, HBA 5, HBD 2, PSA 100.21, QED 0.66
Compound (SMILES): O=C(Nc1ccc(C(=O)O)c(F)c1)c1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC2
InChIKey: CGIWLRCLCBSJIX-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 79.5 nM (pChEMBL 7.099999904632568)
Descriptors: MW 508.45, ALogP 4.55, HBA 4, HBD 2, PSA 103.78, QED 0.49
Compound (SMILES): O=C(Nc1ccc(C(=O)O)c(F)c1)c1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)c(Cl)c1)CC2
InChIKey: IOUWXGTYXJUJRE-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 69.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 509.34, ALogP 4.83, HBA 4, HBD 2, PSA 103.78, QED 0.51
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCc2ccc(C(=O)Nc3ccc(C(=O)O)c(F)c3)cc21
InChIKey: BGEFVKLBAGSGGD-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 66.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 504.92, ALogP 4.19, HBA 5, HBD 2, PSA 113.01, QED 0.52
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCc2ccc(C(=O)Nc3ccc(C(=O)O)c(Cl)c3)cc21
InChIKey: LKYASXOUVATNQK-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 92.6 nM (pChEMBL 7.03000020980835)
Descriptors: MW 521.38, ALogP 4.7, HBA 5, HBD 2, PSA 113.01, QED 0.49
Compound (SMILES): O=C(Nc1ccc(C(=O)O)c(Cl)c1)c1ccc2c(c1)N(S(=O)(=O)c1cc(Cl)cc(Cl)c1)CC2
InChIKey: SZJUXRDOFCQQFD-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 65.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 525.8, ALogP 5.35, HBA 4, HBD 2, PSA 103.78, QED 0.47
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)N1CCCc2ccc(C(=O)Nc3ccc(C(=O)O)c(F)c3)cc21
InChIKey: SMPGZXBLBJKMOQ-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 90.9 nM (pChEMBL 7.039999961853027)
Descriptors: MW 498.53, ALogP 4.23, HBA 5, HBD 2, PSA 113.01, QED 0.53
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCCc2ccc(C(=O)Nc3ccc(C(=O)O)c(F)c3)cc21
InChIKey: BWKMNDMWKXZHHO-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 47.7 nM (pChEMBL 7.320000171661377)
Descriptors: MW 518.95, ALogP 4.58, HBA 5, HBD 2, PSA 113.01, QED 0.49
Compound (SMILES): O=C(Nc1ccc(C(=O)O)c(F)c1)c1ccc2c(c1)N(S(=O)(=O)c1cc(Cl)cc(Cl)c1)CCC2
InChIKey: CZUVTRJMUREEPF-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 53.4 nM (pChEMBL 7.269999980926514)
Descriptors: MW 523.37, ALogP 5.22, HBA 4, HBD 2, PSA 103.78, QED 0.48
Compound (SMILES): O=C(Nc1ccc(C(=O)O)c(F)c1)c1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CCC2
InChIKey: NGWLGADOKZJSGL-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 74.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 522.48, ALogP 4.94, HBA 4, HBD 2, PSA 103.78, QED 0.46
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1cc(C(=O)Nc2ccc(C(=O)O)cc2)cn(C)c1=O
InChIKey: OWRHABMJCNREAP-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 80.45 nM (pChEMBL 7.090000152587891)
Descriptors: MW 491.91, ALogP 2.8, HBA 7, HBD 3, PSA 143.8, QED 0.46
Compound (SMILES): O=C(COc1ccccc1)N1CCNC[C@@H]1c1nc(-c2ccc3[nH]cnc3c2)no1
InChIKey: HKXDPPVIBXTAQN-GOSISDBHSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 9643.7 nM (pChEMBL 5.019999980926514)
Descriptors: MW 404.43, ALogP 2.16, HBA 7, HBD 2, PSA 109.17, QED 0.52
Compound (SMILES): CN1CCN(C(=O)COc2ccccc2)[C@@H](c2nc(-c3ccc4c(c3)CC(=O)N4)no2)C1
InChIKey: IOMMSRSRJRHQEB-LJQANCHMSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 433.47, ALogP 2.13, HBA 7, HBD 1, PSA 100.8, QED 0.66
Compound (SMILES): O=C1Cc2cc(-c3noc([C@H]4CNCCN4C(=O)COc4ccccc4)n3)ccc2N1
InChIKey: ACACJKWNTGDOGN-GOSISDBHSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 306.1 nM (pChEMBL 6.510000228881836)
Descriptors: MW 419.44, ALogP 1.78, HBA 7, HBD 2, PSA 109.59, QED 0.65
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccc(=O)[nH]c2)no1
InChIKey: NIGUPBZRUNGVGT-MRXNPFEDSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 1188.1 nM (pChEMBL 5.920000076293945)
Descriptors: MW 380.4, ALogP 2.56, HBA 6, HBD 1, PSA 101.32, QED 0.73