lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CNC(=O)c1ccccc1)C(=O)NCC(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]2CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC2=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: YBZMIPPEFOMINA-JDVROWHXSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Antagonist activity at NOR in mouse Neuro-2a cells assessed as inhibition of nociceptin-induced ERK phosphorylation administered for 15 mins before nociceptin challenge by Alphascreen Surefire assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 2074.34
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CNC(=O)CNC(=O)CNC(=O)c1ccccc1)C(=O)NCC(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]2CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC2=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: CWNAVTGZTFFGCT-XCMVFSFCSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Antagonist activity at NOR in mouse Neuro-2a cells assessed as inhibition of nociceptin-induced ERK phosphorylation administered for 15 mins before nociceptin challenge by Alphascreen Surefire assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 2092.33
Compound (SMILES): O=C(O)CN1CN(Cc2ccc(Br)cc2F)S(=O)(=O)c2ccccc21
InChIKey: LTXZRNFVGIISCL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lenses ALR2 by spectrophotometry
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 429.27, ALogP 2.64, HBA 4, HBD 1, PSA 77.92, QED 0.81
Compound (SMILES): O=C(O)CN1CN(Cc2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc21
InChIKey: AFUSPKQAGMILDE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lenses ALR2 by spectrophotometry
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 377.38, ALogP 1.65, HBA 6, HBD 1, PSA 121.06, QED 0.62
Compound (SMILES): O=C(O)CN1CN(Cc2cccc([N+](=O)[O-])c2)S(=O)(=O)c2cc(F)ccc21
InChIKey: IDVMGBRWCQUQBM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat kidney ALR1 by spectrophotometry
Measurement: IC50 = 61900 nM (pChEMBL 4.210000038146973)
Descriptors: MW 395.37, ALogP 1.79, HBA 6, HBD 1, PSA 121.06, QED 0.6
Compound (SMILES): O=C(O)CN1CN(Cc2cc(F)c(F)cc2F)S(=O)(=O)c2cc(F)ccc21
InChIKey: KVLACVITSFCYHI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat kidney ALR1 by spectrophotometry
Measurement: IC50 = 80900 nM (pChEMBL 4.090000152587891)
Descriptors: MW 404.34, ALogP 2.3, HBA 4, HBD 1, PSA 77.92, QED 0.63
Compound (SMILES): O=C(O)CN1CN(Cc2ccc(Br)cc2F)S(=O)(=O)c2cc(Cl)ccc21
InChIKey: YZARSFOYXVRGHE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat kidney ALR1 by spectrophotometry
Measurement: IC50 = 58900 nM (pChEMBL 4.230000019073486)
Descriptors: MW 463.71, ALogP 3.29, HBA 4, HBD 1, PSA 77.92, QED 0.75
Compound (SMILES): O=C(O)CN1CN(Cc2cccc([N+](=O)[O-])c2)S(=O)(=O)c2cc(Cl)ccc21
InChIKey: LBRWXUGQCDHVBP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat kidney ALR1 by spectrophotometry
Measurement: IC50 = 82500 nM (pChEMBL 4.079999923706055)
Descriptors: MW 411.82, ALogP 2.3, HBA 6, HBD 1, PSA 121.06, QED 0.59
Compound (SMILES): O=C(O)CN1CN(Cc2cc(F)c(F)cc2F)S(=O)(=O)c2cc(Cl)ccc21
InChIKey: LDRQKQNMRZWRIJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat kidney ALR1 by spectrophotometry
Measurement: IC50 = 50600 nM (pChEMBL 4.300000190734863)
Descriptors: MW 420.8, ALogP 2.81, HBA 4, HBD 1, PSA 77.92, QED 0.77
Compound (SMILES): O=C(O)CN1CN(Cc2ccc(Br)cc2F)S(=O)(=O)c2cc(Br)ccc21
InChIKey: SXZFXOSPNFWXPG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat kidney ALR1 by spectrophotometry
Measurement: IC50 = 69400 nM (pChEMBL 4.159999847412109)
Descriptors: MW 508.16, ALogP 3.4, HBA 4, HBD 1, PSA 77.92, QED 0.69
Compound (SMILES): O=C(O)CN1CN(Cc2cc(F)c(F)cc2F)S(=O)(=O)c2cc(Br)ccc21
InChIKey: VRDLJMHJEOPTII-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat kidney ALR1 by spectrophotometry
Measurement: IC50 = 54100 nM (pChEMBL 4.269999980926514)
Descriptors: MW 465.25, ALogP 2.92, HBA 4, HBD 1, PSA 77.92, QED 0.7
Compound (SMILES): O=C(Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1)c1cc(Br)cc(Br)c1O
InChIKey: HTAXJAXYMIQYCT-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 570.72, ALogP 7.58, HBA 5, HBD 2, PSA 62.22, QED 0.27
Compound (SMILES): COC(=O)CCCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1
InChIKey: RNXYMZNGMNWKMC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to 5HT1D receptor
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 441.57, ALogP 3.6, HBA 6, HBD 1, PSA 72.8, QED 0.48
Compound (SMILES): O=C(O)CCCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1
InChIKey: ODMLUIATXKBXOW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 427.55, ALogP 3.51, HBA 5, HBD 2, PSA 83.8, QED 0.6
Compound (SMILES): CC(=O)Nc1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1
InChIKey: ZCJYRUIJZMZVJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1D receptor expressed in CHO cells
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 388.51, ALogP 3.87, HBA 4, HBD 1, PSA 48.47, QED 0.72
Compound (SMILES): CCC(=O)Nc1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1
InChIKey: QDNMAHYHMXHIIS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1B receptor expressed in CHO cells
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 402.54, ALogP 4.26, HBA 4, HBD 1, PSA 48.47, QED 0.67
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)C(C)C)c4)CC3)cccc2n1
InChIKey: SYWSPGNYZDCPLZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1B receptor expressed in CHO cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 416.57, ALogP 4.5, HBA 4, HBD 1, PSA 48.47, QED 0.64
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)C(C)(C)C)c4)CC3)cccc2n1
InChIKey: AZUIXALAIAVCPH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1B receptor expressed in CHO cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 430.6, ALogP 4.89, HBA 4, HBD 1, PSA 48.47, QED 0.63
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)c5ccccc5)c4)CC3)cccc2n1
InChIKey: NHDILTZHICULAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1D receptor expressed in CHO cells
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 450.59, ALogP 5.16, HBA 4, HBD 1, PSA 48.47, QED 0.44
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)c5ccccc5F)c4)CC3)cccc2n1
InChIKey: KGIPJSRRBSRWME-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY100635 from human recombinant 5-HT1A receptor expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 468.58, ALogP 5.3, HBA 4, HBD 1, PSA 48.47, QED 0.42
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)c5cccc(F)c5)c4)CC3)cccc2n1
InChIKey: ISRPLSQREDOZNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY100635 from human recombinant 5-HT1A receptor expressed in CHO cells
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 468.58, ALogP 5.3, HBA 4, HBD 1, PSA 48.47, QED 0.42
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)c5ccc(F)cc5)c4)CC3)cccc2n1
InChIKey: DDSXQLHFTRQRQJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY100635 from human recombinant 5-HT1A receptor expressed in CHO cells
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 468.58, ALogP 5.3, HBA 4, HBD 1, PSA 48.47, QED 0.42
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1
InChIKey: LAGFATPSBLZHLT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY100635 from human recombinant 5-HT1A receptor expressed in CHO cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 480.61, ALogP 5.17, HBA 5, HBD 1, PSA 57.7, QED 0.4
Compound (SMILES): COc1cccc(C(=O)Nc2cccc(CCN3CCN(c4cccc5nc(C)ccc45)CC3)c2)c1
InChIKey: KMEFNWXKVCTDEF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1B receptor expressed in CHO cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 480.61, ALogP 5.17, HBA 5, HBD 1, PSA 57.7, QED 0.4
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(CCN3CCN(c4cccc5nc(C)ccc45)CC3)c2)cc1
InChIKey: IWZDMBDTUWIZSV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY100635 from human recombinant 5-HT1A receptor expressed in CHO cells
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 480.61, ALogP 5.17, HBA 5, HBD 1, PSA 57.7, QED 0.4
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)c5cnccn5)c4)CC3)cccc2n1
InChIKey: QIJPXEALWJLAOE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1D receptor expressed in CHO cells
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 452.56, ALogP 3.95, HBA 6, HBD 1, PSA 74.25, QED 0.48
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)c5csc(C)n5)c4)CC3)cccc2n1
InChIKey: YRAPNFDLJRSFKB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY100635 from human recombinant 5-HT1A receptor expressed in CHO cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 471.63, ALogP 4.93, HBA 6, HBD 1, PSA 61.36, QED 0.43
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)c5scnc5C)c4)CC3)cccc2n1
InChIKey: JAGDCXFKDMXWPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY100635 from human recombinant 5-HT1A receptor expressed in CHO cells
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 471.63, ALogP 4.93, HBA 6, HBD 1, PSA 61.36, QED 0.43
Compound (SMILES): CCNC(=O)Nc1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1
InChIKey: VIPSEWNPWLYICF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1D receptor expressed in CHO cells
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 417.56, ALogP 4.05, HBA 4, HBD 2, PSA 60.5, QED 0.64
Compound (SMILES): CCCNC(=O)Nc1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1
InChIKey: DXJFDYSVNWBHLV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1B receptor expressed in CHO cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 431.58, ALogP 4.44, HBA 4, HBD 2, PSA 60.5, QED 0.58
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)NC(C)(C)C)c4)CC3)cccc2n1
InChIKey: LSVBOYKPMJAFOW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1B receptor expressed in CHO cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 445.61, ALogP 4.83, HBA 4, HBD 2, PSA 60.5, QED 0.59
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)Nc5ccccc5)c4)CC3)cccc2n1
InChIKey: SYOADIUGRJTHHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human recombinant 5-HT2A receptor by radioligand displacement assay
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 465.6, ALogP 5.55, HBA 4, HBD 2, PSA 60.5, QED 0.39
Compound (SMILES): Cc1cc([Se]Cc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OC(C)(C)C(=O)O
InChIKey: VBDRHIJGEFBGCV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR-gamma expressed in african green monkey CV-1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 100.2 nM (pChEMBL 7)
Descriptors: MW 528.45
Compound (SMILES): CCC(Oc1ccc([Se]Cc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1C)C(=O)O
InChIKey: YMULMPRRAPDSFG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR-gamma expressed in african green monkey CV-1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 528.45
Compound (SMILES): Cc1cc([Se]Cc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OC(C)C(=O)O
InChIKey: XQPOUOKQVMUNPE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR-gamma expressed in african green monkey CV-1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 514.43
Compound (SMILES): Cc1cc([Se]Cc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1OCC(=O)O
InChIKey: DSEBHTXGMSLWQS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR-gamma expressed in african green monkey CV-1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 518.39
Compound (SMILES): Cc1cc([Se]Cc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1OC(C)(C)C(=O)O
InChIKey: LXEMIQTUYWFWFY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR-gamma expressed in african green monkey CV-1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 290.3 nM (pChEMBL 6.539999961853027)
Descriptors: MW 546.44
Compound (SMILES): CCC(Oc1ccc([Se]Cc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)cc1C)C(=O)O
InChIKey: KDAQMAUWPKYEQD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR-gamma expressed in african green monkey CV-1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 270.6 nM (pChEMBL 6.570000171661377)
Descriptors: MW 546.44
Compound (SMILES): Cc1cc([Se]Cc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1OC(C)C(=O)O
InChIKey: VRWHMIWJRSAMDS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR-gamma expressed in african green monkey CV-1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 532.42
Compound (SMILES): CC(=O)NCCCC1OCC(Cc2cccc(OCCC3CCCC3)c2)CO1
InChIKey: PBMOZCAXRBUURK-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of N-terminal His-tagged human recombinant ACC2 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 389.54, ALogP 4.09, HBA 4, HBD 1, PSA 56.79, QED 0.61
Compound (SMILES): CC(=O)N[C@@H](C)C#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1
InChIKey: GARZZFWBMOGTDT-ZDUSSCGKSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of N-terminal His-tagged human recombinant ACC2 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 344.44, ALogP 3.6, HBA 5, HBD 1, PSA 60.45, QED 0.84
Compound (SMILES): CC(=O)NCCCC1OCC(c2cccc3cc(OC4CCCC4)ccc23)CO1
InChIKey: MDYGHNYHSCHWJW-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of N-terminal His-tagged human recombinant ACC2 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 397.52, ALogP 4.53, HBA 4, HBD 1, PSA 56.79, QED 0.7
Compound (SMILES): CC(=O)NCCCC1OCC(Cc2cccc(OCCC3CC3)c2)CO1
InChIKey: GHUVAPYJQXSCJI-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of N-terminal His-tagged human recombinant ACC2 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 361.48, ALogP 3.31, HBA 4, HBD 1, PSA 56.79, QED 0.65
Compound (SMILES): CC(=O)NCCCC1OCC(Cc2cccc(OCCc3ccccc3)c2)CO1
InChIKey: YQCVKXUQYRRHRC-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of N-terminal His-tagged human recombinant ACC2 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 397.52, ALogP 3.76, HBA 4, HBD 1, PSA 56.79, QED 0.62
Compound (SMILES): CC(=O)NCCCC1OCC(Cc2cccc(OCC3CCC3)c2)CO1
InChIKey: ZQHZAVSVXPWIFU-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of N-terminal His-tagged human recombinant ACC2 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 361.48, ALogP 3.31, HBA 4, HBD 1, PSA 56.79, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
InChIKey: RRZXIRBKKLTSOM-XPNPUAGNSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured soluble pig heart MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 873.09, ALogP 5.38, HBA 14, HBD 3, PSA 170.06, QED 0.21
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CN1CCN(c2cc(N3CCCC3)nc(N3CCCC3)n2)CC1
InChIKey: RBKASMJPSJDQKY-RBFSKHHSSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: DRUGMATRIX: Protein Serine/Threonine Kinase, ERK1 enzyme inhibition (substrate: Myelin Basic Protein)
Measurement: IC50 = 16262 nM (pChEMBL 4.789999961853027)
Descriptors: MW 624.87, ALogP 5.46, HBA 8, HBD 0, PSA 72.88, QED 0.39
Compound (SMILES): CN(C)CCN(C)c1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIKey: LXGUQYLBTQNGHK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Functional Assay: HEK293 cells were transfected with human TRPV1 cloned in pcDNA3.1zeo(+) using the Effectene non-liposomal lipid based transfection kit (Qiagen) (hTRPV1/HEK293). hTRPV1/HEK293 cells were routinely grown as monolayers under selection in zeocin (200 μg/mL; Invitrogen) in Dulbecco's Modified Eagle Medium (DMEM, Gibco BRL) supplemented with 10% fetal bovine serum, and penicillin/streptomycin (50 units/mL) in 5% CO2 at 37° C. Cells were passaged frequently, every 3-5 days, to avoid overgrowth, depletion of essential medium components, or acidic medium exposure. Cells were passaged using a brief wash in 0.05% trypsin with 1 mM EDTA, followed by dissociation in divalent-free phosphate-buffered saline (Hyclone #SH30028.02). Dissociated cells were seeded onto poly-D-lysine coated black-walled 96-well plates (Biocoat; Becton Dickinson #354640) at about 40,000 cells per well and grown for approximately 1 day in culture medium to near confluency. The assay buffer was composed of 130 mM NaCl, 2 mM KCl, 2 mM MgCl2, 10 mM HEPES, 5 mM glucose, and either 2 mM or 20 μM CaCl2. On the day of the experiment, the culture medium was replaced with 2 mM calcium assay buffer using an automated plate washer (ELx405; Biotek, VT). The cells were incubated in 100 μL/well Fluo-3/AM (2 μM; TEFLabs #0116) with Pluronic F127 (100 μg/mL; Sigma #P2443) for 1 h at rt in the dark. After loading the cells, the dye solution was replaced with 50 μL/well of 20 μM calcium assay buffer using the ELx405 plate washer. Test compounds (50 μL/well) were added to the plate and incubated for 30 min. Intracellular Ca2+ levels were subsequently assayed using a Fluorometric Imaging Plate Reader (FLIPR™ instrument, Molecular Devices, CA) to simultaneously monitor Fluo-3 fluorescence in all wells (λexcitation=488 nm, λemission=540 nm) during challenge with agonist (capsaicin). The IC50 values were determined. Cells were challenged with 150 nM capsaicin and the fluorescence counts were captured following agonist addition at a sampling rate of 0.33 Hz. The contents of the wells were mixed 3 times (40 μL mix volume) immediately after the additions were made. Concentration dependence of block was determined by exposing each well of cells in duplicate rows of a 96 well plate to a serial dilution of test compound. The concentration series usually started at 10 Î¼M with a three-fold serial decrement in concentration. The magnitude of the capsaicin response was determined by measuring the change in fluo3 fluorescence before and 100 seconds after the addition of the agonist.
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 553.56, ALogP 5.26, HBA 7, HBD 1, PSA 60.42, QED 0.4
Compound (SMILES): CC(CCc1ccc(Oc2ccc(OC(C)C)nc2)cc1)NC(=O)C1CC1
InChIKey: ZKLUUIYEAKAKIE-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of N-terminal His-tagged rat recombinant ACC1 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 368.48, ALogP 4.51, HBA 4, HBD 1, PSA 60.45, QED 0.71
Compound (SMILES): CC(C)Oc1ccc(Oc2ccc(CC[C@H](C)NC(=O)C3CC3)cc2)cn1
InChIKey: ZKLUUIYEAKAKIE-INIZCTEOSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of N-terminal His-tagged rat recombinant ACC1 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 368.48, ALogP 4.51, HBA 4, HBD 1, PSA 60.45, QED 0.71
Compound (SMILES): CC(CCc1ccc(Oc2ccc(OC(C)C)nc2)cc1)NC(N)=O
InChIKey: RIGADVBJTCKTTQ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of N-terminal His-tagged rat recombinant ACC1 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 343.43, ALogP 3.65, HBA 4, HBD 2, PSA 86.47, QED 0.77
Compound (SMILES): CC(=O)N[C@@H](C)CO[C@H]1CC[C@H](Oc2ccc(OC(C)C)nc2)CC1
InChIKey: CAVRJORLAWGDBN-XIRDDKMYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of N-terminal His-tagged rat recombinant ACC1 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 350.46, ALogP 3.1, HBA 5, HBD 1, PSA 69.68, QED 0.78
Compound (SMILES): CC(=O)NCCC[C@H]1OC[C@H](Oc2ccc(OCc3ccccc3)cc2)CO1
InChIKey: CJOWXYBQBCABKM-HZCBDIJESA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of N-terminal His-tagged human recombinant ACC2 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 385.46, ALogP 3.3, HBA 5, HBD 1, PSA 66.02, QED 0.67
Compound (SMILES): CC(=O)NCCC[C@H]1OC[C@H](Oc2ccc(OC3CCCC3)cc2)CO1
InChIKey: LKVHUUGGRUJFML-MXVIHJGJSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of N-terminal His-tagged human recombinant ACC2 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 363.45, ALogP 3.04, HBA 5, HBD 1, PSA 66.02, QED 0.72
Compound (SMILES): CC(=O)NCCC[C@H]1OC[C@H](Oc2ccc(OCc3ccccc3)cn2)CO1
InChIKey: SWCJEMIHSBXCCO-XUTJKUGGSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of N-terminal His-tagged human recombinant ACC2 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 386.45, ALogP 2.7, HBA 6, HBD 1, PSA 78.91, QED 0.67
Compound (SMILES): CC(=O)NCCCc1ccc(Oc2ccc(OC3CCCC3)cn2)cc1
InChIKey: ZLKMOUBQZRCJNB-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of N-terminal His-tagged human recombinant ACC2 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 354.45, ALogP 4.26, HBA 4, HBD 1, PSA 60.45, QED 0.72
Compound (SMILES): CC(=O)NC(C)CCc1ccc(Oc2ccc(OC3CCCC3)cn2)cc1
InChIKey: JOPQLBJOBLLJOI-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of N-terminal His-tagged human recombinant ACC2 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 368.48, ALogP 4.65, HBA 4, HBD 1, PSA 60.45, QED 0.74
Compound (SMILES): CC(=O)NC(C)CCc1ccc(Oc2ccc(OCc3ccccc3)cn2)cc1
InChIKey: FTJMPQXZDSMHGV-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of N-terminal His-tagged human recombinant ACC2 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 390.48, ALogP 4.91, HBA 4, HBD 1, PSA 60.45, QED 0.56
Compound (SMILES): CC(=O)N[C@@H](C)CCc1ccc(Oc2ccc(OCc3ccccc3)cn2)cc1
InChIKey: FTJMPQXZDSMHGV-SFHVURJKSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of N-terminal His-tagged human recombinant ACC2 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 390.48, ALogP 4.91, HBA 4, HBD 1, PSA 60.45, QED 0.56
Compound (SMILES): CC(=O)NC(C)CCc1ccc(Oc2ccc(OCc3ccccc3)nc2)cc1
InChIKey: AZMYOENOJLRPHJ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of N-terminal His-tagged human recombinant ACC2 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 390.48, ALogP 4.91, HBA 4, HBD 1, PSA 60.45, QED 0.56
Compound (SMILES): CC(=O)NC(C)CCc1ccc(Oc2ccc(OC(C)C)cn2)cc1
InChIKey: NGIUAGMCGCGBQN-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of N-terminal His-tagged human recombinant ACC2 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 342.44, ALogP 4.12, HBA 4, HBD 1, PSA 60.45, QED 0.78
Compound (SMILES): CC(=O)N[C@@H](C)CCc1ccc(Oc2ccc(OC(C)C)cn2)cc1
InChIKey: NGIUAGMCGCGBQN-HNNXBMFYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of N-terminal His-tagged human recombinant ACC2 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 342.44, ALogP 4.12, HBA 4, HBD 1, PSA 60.45, QED 0.78
Compound (SMILES): CC(=O)N[C@@H](C)CCc1ccc(Oc2ccc(OC(C)C)nc2)cc1
InChIKey: CHLNWUAMDPEDES-HNNXBMFYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of N-terminal His-tagged human recombinant ACC2 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 342.44, ALogP 4.12, HBA 4, HBD 1, PSA 60.45, QED 0.78
Compound (SMILES): CC(=O)N[C@H](C)CCc1ccc(Oc2ccc(OC(C)C)nc2)cc1
InChIKey: CHLNWUAMDPEDES-OAHLLOKOSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of N-terminal His-tagged human recombinant ACC2 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 342.44, ALogP 4.12, HBA 4, HBD 1, PSA 60.45, QED 0.78
Compound (SMILES): CC(=O)NC(C)CCc1ccc(Oc2cnc(OC(C)C)nc2)cc1
InChIKey: LTBMBCDLCOTJSV-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of N-terminal His-tagged human recombinant ACC2 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 343.43, ALogP 3.51, HBA 5, HBD 1, PSA 73.34, QED 0.79
Compound (SMILES): CC(=O)NC(C)CCc1ccc(Oc2ccc(OC(C)C)nn2)cc1
InChIKey: APNVLKPTTKDDIK-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of N-terminal His-tagged human recombinant ACC2 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 343.43, ALogP 3.51, HBA 5, HBD 1, PSA 73.34, QED 0.79
Compound (SMILES): CC(=O)NC(C)CCc1ccc(OC2=NCC(OC(C)C)N=C2)cc1
InChIKey: OZBDMJFOUOENCC-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of N-terminal His-tagged human recombinant ACC2 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 345.44, ALogP 2.76, HBA 5, HBD 1, PSA 72.28, QED 0.83
Compound (SMILES): CC(CCc1ccc(Oc2ccc(OC(C)C)nc2)cc1)NC=O
InChIKey: PTOSUWZZOPTDOD-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of N-terminal His-tagged human recombinant ACC2 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 328.41, ALogP 3.73, HBA 4, HBD 1, PSA 60.45, QED 0.71
Compound (SMILES): COC(=O)NC(C)CCc1ccc(Oc2ccc(OC(C)C)nc2)cc1
InChIKey: XZINCLNTAXQIEI-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of N-terminal His-tagged human recombinant ACC2 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 358.44, ALogP 4.34, HBA 5, HBD 1, PSA 69.68, QED 0.76
Compound (SMILES): CC(=O)N[C@@H](C)CC[C@H]1CC[C@H](Oc2ccc(OC(C)C)nc2)CC1
InChIKey: BGSSITZNPKHFTP-SZMVWBNQSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of N-terminal His-tagged rat recombinant ACC1 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 348.49, ALogP 4.11, HBA 4, HBD 1, PSA 60.45, QED 0.77
Compound (SMILES): NCCCCc1c[nH]c2ccc(F)cc12
InChIKey: PMRAIFHQGIJTTP-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO (unknown origin) assessed as reduction in taurine chloramine production preincubated with enzyme and taurine followed by H2O2 addition measured after 5 mins
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 206.26, ALogP 2.59, HBA 1, HBD 2, PSA 41.81, QED 0.74
Compound (SMILES): c1nc(N2CCCCC2)c2cc[nH]c2n1
InChIKey: CCLPCRBBSXRSNQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged human JAK3 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 202.26, ALogP 1.95, HBA 3, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): CN(c1ncnc2[nH]ccc12)C1CCCCC1
InChIKey: UCOZXARHJOLLFO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to N-terminal His tagged human recombinant JAK2 (1014 to 1132 residues) expressed in Escherichia coli after 60 to 90 mins by LC/MS analysis
Measurement: Kd = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 230.31, ALogP 2.73, HBA 3, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): C[C@@H]1CCN(S(=O)(=O)CC(F)(F)F)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: IQGBQQYFBCFKHW-PWSUYJOCSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged human JAK1 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 391.42, ALogP 2, HBA 5, HBD 1, PSA 82.19, QED 0.86
Compound (SMILES): Cc1cc(NC(=O)N2CC[C@@H](C)[C@@H](N(C)c3ncnc4[nH]ccc34)C2)sn1
InChIKey: XZXYNRDSRVDEFY-RISCZKNCSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged human JAK1 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 385.5, ALogP 3.1, HBA 6, HBD 2, PSA 90.04, QED 0.72
Compound (SMILES): C[C@@H]1CCN(Cc2cccc(F)c2F)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: AVRPPQPEZXXZIO-DYVFJYSZSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged human JAK1 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.44, ALogP 3.58, HBA 4, HBD 1, PSA 48.05, QED 0.76
Compound (SMILES): C[C@@H]1CCN(C(=O)CO)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: CCOHWQFOFWCBMH-PWSUYJOCSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged human JAK1 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 303.37, ALogP 0.62, HBA 5, HBD 2, PSA 85.35, QED 0.87
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C12CC1/C(=N\O)c1ccccc1O2
InChIKey: ZRURMLHGCOJTNX-HKWRFOASSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Positive allosteric modulator activity at human mGluR3 expressed in HEK cells in presence of glutamate EC10 concentration by Ca2+ functional assay
Measurement: EC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 328.75, ALogP 3.31, HBA 4, HBD 2, PSA 70.92, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)C23CC2/C(=N\O)c2ccccc2O3)cc1
InChIKey: VKCTUZKPBYSTDW-SILNSSARSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Positive allosteric modulator activity at human mGluR3 expressed in HEK cells in presence of glutamate EC10 concentration by Ca2+ functional assay
Measurement: EC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 308.34, ALogP 2.96, HBA 4, HBD 2, PSA 70.92, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)C23CC2/C(=N\O)c2ccccc2O3)cc1
InChIKey: VRGVOWFKLSZRDR-SILNSSARSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Positive allosteric modulator activity at human mGluR3 expressed in HEK cells in presence of glutamate EC10 concentration by Ca2+ functional assay
Measurement: EC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 324.34, ALogP 2.66, HBA 5, HBD 2, PSA 80.15, QED 0.67
Compound (SMILES): O=C(C(=O)c1ccccn1)c1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: SRWJPUABGKSYDP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine as substrate by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 399.23, ALogP 4.71, HBA 4, HBD 1, PSA 76.13, QED 0.5
Compound (SMILES): O=C(Cc1cccs1)Nc1cccc(C(=O)C(=O)c2ccccn2)c1
InChIKey: RDOABIAZOLNWOF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine as substrate by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 350.4, ALogP 3.39, HBA 5, HBD 1, PSA 76.13, QED 0.55
Compound (SMILES): O=C(Nc1cccc(C(=O)C(=O)c2ccccn2)c1)c1ccc(C(F)(F)F)cc1
InChIKey: GLCQEOZJIBWSEY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine as substrate by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 398.34, ALogP 4.42, HBA 4, HBD 1, PSA 76.13, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(=O)C(=O)c3ccccn3)c2)cc1
InChIKey: QIDANWKMRYXCIJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine as substrate by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 344.37, ALogP 3.71, HBA 4, HBD 1, PSA 76.13, QED 0.57
Compound (SMILES): O=C(Nc1cccc(C(=O)C(=O)c2ccccn2)c1)c1ccc(F)c(F)c1
InChIKey: VKADJXFVMMMPTO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine as substrate by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 366.32, ALogP 3.68, HBA 4, HBD 1, PSA 76.13, QED 0.55
Compound (SMILES): O=C(COc1ccccc1)Nc1cccc(C(=O)C(=O)c2ccccn2)c1
InChIKey: BYBMWNKCEVPSIF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine as substrate by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 360.37, ALogP 3.16, HBA 5, HBD 1, PSA 85.36, QED 0.52
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(C(=O)C(=O)c3ccccn3)c2)cc1
InChIKey: YGYRHHWEACSNQF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine as substrate by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 360.37, ALogP 3.41, HBA 5, HBD 1, PSA 85.36, QED 0.54
Compound (SMILES): O=C(Nc1cccc(C(=O)C(=O)c2ccccn2)c1)c1cccc(Cl)c1
InChIKey: SDCVFMLIVHISGW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine as substrate by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 364.79, ALogP 4.05, HBA 4, HBD 1, PSA 76.13, QED 0.55
Compound (SMILES): COc1ccc(CC(=O)Nc2cccc(C(=O)C(=O)c3ccccn3)c2)cc1
InChIKey: BAOHDGHDGBREJU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine as substrate by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 374.4, ALogP 3.34, HBA 5, HBD 1, PSA 85.36, QED 0.51
Compound (SMILES): O=C(Nc1cccc(C(=O)C(=O)c2ccccn2)c1)c1ccc(F)cc1
InChIKey: BSDRZEMIISFQSU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine as substrate by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 348.33, ALogP 3.54, HBA 4, HBD 1, PSA 76.13, QED 0.57
Compound (SMILES): COc1ccc(C[C@@H](C)NCCOc2ccccc2OC(C)C)cc1S(N)(=O)=O
InChIKey: UZJCBXIOEQNDPF-MRXNPFEDSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human Alpha-1B adrenoceptor expressed in CHO cells
Measurement: Ki = 1.905 nM (pChEMBL 8.720000267028809)
Descriptors: MW 422.55, ALogP 2.73, HBA 6, HBD 2, PSA 99.88, QED 0.54
Compound (SMILES): COc1ccc(C[C@@H](C)NCCOc2ccccc2OCc2ccccc2)cc1S(N)(=O)=O
InChIKey: ZGUOYAOEHJPFST-LJQANCHMSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human alpha1A adrenoceptor expressed in CHO cells
Measurement: Ki = 0.3467 nM (pChEMBL 9.460000038146973)
Descriptors: MW 470.59, ALogP 3.52, HBA 6, HBD 2, PSA 99.88, QED 0.39
Compound (SMILES): COc1ccc(C[C@@H](C)NCCOc2ccccc2OCC(F)(F)F)cc1S(N)(=O)=O
InChIKey: CPWQIBJELMVKCH-CQSZACIVSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonist activity at alpha1A adrenoceptor in Wistar rat vas deferens assessed as noradrenaline induced contractions after 30 mins
Measurement: Kd = 0.263 nM (pChEMBL 9.579999923706055)
Descriptors: MW 462.49, ALogP 2.88, HBA 6, HBD 2, PSA 99.88, QED 0.5
Compound (SMILES): COc1ccc(C[C@@H](C)NC[C@H]2Oc3ccccc3O[C@H]2C)cc1S(N)(=O)=O
InChIKey: QXNTWXQFMCUIBK-BIENJYKASA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonist activity at alpha1A adrenoceptor in Wistar rat vas deferens assessed as noradrenaline induced contractions after 30 mins
Measurement: Kd = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 406.5, ALogP 2.09, HBA 6, HBD 2, PSA 99.88, QED 0.73
Compound (SMILES): COc1ccc(C[C@@H](C)NC[C@@H]2Oc3ccccc3O[C@@H]2C)cc1S(N)(=O)=O
InChIKey: QXNTWXQFMCUIBK-LPMFXHHGSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human Alpha-1D adrenoceptor expressed in CHO cells
Measurement: Ki = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 406.5, ALogP 2.09, HBA 6, HBD 2, PSA 99.88, QED 0.73
Compound (SMILES): C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(Cl)cc2C1)C(F)(F)F
InChIKey: NKRSPRREAOOIMI-NSHDSACASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 447.86, ALogP 4.23, HBA 4, HBD 0, PSA 63.68, QED 0.7
Compound (SMILES): NC(=O)c1cc(C(N)=O)n(-c2cccc(-c3cc(C(F)(F)F)ccc3C(F)(F)F)c2)n1
InChIKey: MIGUNWYRDMCMDZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.32, ALogP 3.77, HBA 4, HBD 2, PSA 104, QED 0.6
Compound (SMILES): CCC(C)C(NC(=O)c1ccccc1)C(=O)N1CCc2ccccc21
InChIKey: ZVJMRPCDQIPYRL-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P04273
Assay: Binding affinity to Syrian hamster PrPC assessed as inhibition of PrPC protein conversion to PrPSc by Western blot
Measurement: EC50 = 7430 nM (pChEMBL 5.130000114440918)
Descriptors: MW 336.44, ALogP 3.42, HBA 2, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): Cc1cc2cc3c(cc2nc1SCCN1CCCCC1)OCCO3
InChIKey: VGMUYOYHJSNUON-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P04273
Assay: Binding affinity to Syrian hamster PrPC assessed as inhibition of PrPC protein conversion to PrPSc by Western blot
Measurement: EC50 = 7320 nM (pChEMBL 5.130000114440918)
Descriptors: MW 344.48, ALogP 3.89, HBA 5, HBD 0, PSA 34.59, QED 0.79
Compound (SMILES): C=C(F)c1sc(CNCCCNc2cc(=O)c3ccccc3[nH]2)c(C)c1Br
InChIKey: BGJMKHPWCFXMOW-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus MW2
UniProt: Q8NY00
Assay: Inhibition of Staphylococcus aureus MetRS A247E mutant
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 450.38, ALogP 5.19, HBA 4, HBD 3, PSA 56.92, QED 0.41
Compound (SMILES): Nc1c2c(nc3c(-c4ncccn4)cccc13)CN(C1CCC1)C2=O
InChIKey: TWSTVDPXWQPIIM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity to human alpha5beta3gamma2 GABA receptor expressed in Xenopus laevis oocytes
Measurement: EC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 331.38, ALogP 2.78, HBA 5, HBD 1, PSA 85, QED 0.78
Compound (SMILES): CCCNC(=O)c1nnc2c(-c3cncc(C(=O)N4CCC4)c3)cccc2c1N
InChIKey: ZRHJFOQMTHUEKL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity to human alpha1beta2gamma2 GABA receptor expressed in Xenopus laevis oocytes
Measurement: EC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 390.45, ALogP 2.26, HBA 6, HBD 2, PSA 114.1, QED 0.69
Compound (SMILES): CCCNC(=O)c1nnc2c(-c3ncccn3)cccc2c1N
InChIKey: LHKDIYKHGIOMPL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity to human alpha5beta3gamma2 GABA receptor expressed in Xenopus laevis oocytes
Measurement: EC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 308.35, ALogP 1.81, HBA 6, HBD 2, PSA 106.68, QED 0.76
Compound (SMILES): COC(=O)Nc1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1
InChIKey: WBUCFEOIQMRVHB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY100635 from human recombinant 5-HT1A receptor expressed in CHO cells
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 404.51, ALogP 4.09, HBA 5, HBD 1, PSA 57.7, QED 0.69
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)Nc5ccccc5F)c4)CC3)cccc2n1
InChIKey: GNTZXLNPMXATFY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY100635 from human recombinant 5-HT1A receptor expressed in CHO cells
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 483.59, ALogP 5.69, HBA 4, HBD 2, PSA 60.5, QED 0.37
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(N)c4)CC3)cccc2n1
InChIKey: CXPIOUOGSWEOAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY100635 from human recombinant 5-HT1A receptor expressed in CHO cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 346.48, ALogP 3.49, HBA 4, HBD 1, PSA 45.39, QED 0.73
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NS(C)(=O)=O)c4)CC3)cccc2n1
InChIKey: XKHJTHWUWGJDOX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1B receptor expressed in CHO cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 424.57, ALogP 3.28, HBA 5, HBD 1, PSA 65.54, QED 0.66
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)Nc5cccc(F)c5)c4)CC3)cccc2n1
InChIKey: FQIVPUNKUNABAV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY100635 from human recombinant 5-HT1A receptor expressed in CHO cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 483.59, ALogP 5.69, HBA 4, HBD 2, PSA 60.5, QED 0.37