lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(-n2ccc(O)cc2=O)sc1C(=O)NCc1ccc(F)cc1
InChIKey: KHIDEYHOVWAHBR-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using radiolabeled stearic acid as substrate
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 359.38, ALogP 2.38, HBA 6, HBD 2, PSA 84.22, QED 0.75
Compound (SMILES): Cc1nc(-n2ccc(O)cc2=O)sc1C(=O)NCc1cccc(F)c1
InChIKey: BHUCOKRFLNIIRI-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using radiolabeled stearic acid as substrate
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 359.38, ALogP 2.38, HBA 6, HBD 2, PSA 84.22, QED 0.75
Compound (SMILES): Cc1nc(-n2ccc(O)cc2=O)sc1C(=O)NCc1ccc(F)c(F)c1
InChIKey: RQIVVIRLGLYLGN-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using radiolabeled stearic acid as substrate
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 377.37, ALogP 2.52, HBA 6, HBD 2, PSA 84.22, QED 0.73
Compound (SMILES): Cc1nc(-n2ccc(O)cc2=O)sc1C(=O)NCCc1ccc(F)cc1
InChIKey: HGWXLMRDZPZHIF-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using radiolabeled stearic acid as substrate
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 373.41, ALogP 2.42, HBA 6, HBD 2, PSA 84.22, QED 0.72
Compound (SMILES): Cc1nc(-n2ccc(O)cc2=O)sc1C(=O)NCc1cccnc1
InChIKey: PXIYFNUGCVDQHJ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse liver microsomes
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 342.38, ALogP 1.63, HBA 7, HBD 2, PSA 97.11, QED 0.75
Compound (SMILES): Cc1nc(-n2ccc(O)cc2=O)sc1C(=O)NCc1ccncc1
InChIKey: SOWJLDHBDIKHKP-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using radiolabeled stearic acid as substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 342.38, ALogP 1.63, HBA 7, HBD 2, PSA 97.11, QED 0.75
Compound (SMILES): Cc1cnc(CNC(=O)c2sc(-n3ccc(O)cc3=O)nc2C)cn1
InChIKey: BVGDWOAIZUYMOD-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse liver microsomes
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 357.4, ALogP 1.34, HBA 8, HBD 2, PSA 110, QED 0.73
Compound (SMILES): Cc1nc(-n2ccc(O)cc2=O)sc1C(=O)NCc1ncco1
InChIKey: IMKWJFSBADONGN-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse liver microsomes
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 332.34, ALogP 1.23, HBA 8, HBD 2, PSA 110.25, QED 0.74
Compound (SMILES): Cc1nc(-n2ccc(O)cc2=O)sc1C(=O)NCC1CC1
InChIKey: KMQBABMBEFDUTM-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using radiolabeled stearic acid as substrate
Measurement: IC50 = 1692 nM (pChEMBL 5.769999980926514)
Descriptors: MW 305.36, ALogP 1.45, HBA 6, HBD 2, PSA 84.22, QED 0.9
Compound (SMILES): Cc1nc(-n2ccc(O)cc2=O)sc1C(=O)NCCC1CC1
InChIKey: DIIHHZJGTKSBTH-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using radiolabeled stearic acid as substrate
Measurement: IC50 = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 319.39, ALogP 1.84, HBA 6, HBD 2, PSA 84.22, QED 0.88
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCOC2(CCN(C(=O)c3ccco3)CC2)C1
InChIKey: IROZYWLBPKVLBJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH expressed in baculovirus infected insect Sf9 cells using cyano(6-methoxynaphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate preincubated for 30 mins followed by substrate addition measured after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 437.42, ALogP 3.84, HBA 4, HBD 1, PSA 75.02, QED 0.77
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CC2)CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)CCO3)no1
InChIKey: XZXHOWLLQMKXJY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat recombinant sEH expressed in baculovirus infected insect Sf9 cells using cyano(6-methoxynaphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate preincubated for 30 mins followed by substrate addition measured after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 468.43, ALogP 3.42, HBA 6, HBD 1, PSA 97.14, QED 0.74
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCOC2(CCN(C(=O)c3cnoc3C3CC3)CC2)C1
InChIKey: ZXZGMDXUBLTSEJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat recombinant sEH expressed in baculovirus infected insect Sf9 cells using cyano(6-methoxynaphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate preincubated for 30 mins followed by substrate addition measured after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 494.47, ALogP 3.99, HBA 6, HBD 1, PSA 97.14, QED 0.69
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCOC2(CCN(C(=O)c3c[nH]nc3C3CC3)CC2)C1
InChIKey: BRWHZLLOCHLOME-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat recombinant sEH expressed in baculovirus infected insect Sf9 cells using cyano(6-methoxynaphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate preincubated for 30 mins followed by substrate addition measured after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 96.9 nM (pChEMBL 7.010000228881836)
Descriptors: MW 493.49, ALogP 3.72, HBA 5, HBD 2, PSA 99.79, QED 0.68
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCOC2(CCN(C(=O)c3ccccn3)CC2)C1
InChIKey: ITAUMJSLXREXEC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH expressed in baculovirus infected insect Sf9 cells using cyano(6-methoxynaphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate preincubated for 30 mins followed by substrate addition measured after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 448.45, ALogP 3.64, HBA 4, HBD 1, PSA 74.77, QED 0.76
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCOC2(CCN(C(=O)c3cc(Cl)ccn3)CC2)C1
InChIKey: PZYPEGCFALLNPN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat recombinant sEH expressed in baculovirus infected insect Sf9 cells using cyano(6-methoxynaphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate preincubated for 30 mins followed by substrate addition measured after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 498.89, ALogP 4.17, HBA 5, HBD 1, PSA 84, QED 0.69
Compound (SMILES): Cc1cnc(C(=O)N2CCC3(CC2)CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)CCO3)cn1
InChIKey: PQYMJXVHZPEJPU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat recombinant sEH expressed in baculovirus infected insect Sf9 cells using cyano(6-methoxynaphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate preincubated for 30 mins followed by substrate addition measured after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 479.46, ALogP 3.22, HBA 6, HBD 1, PSA 96.89, QED 0.73
Compound (SMILES): O=C1Cc2cc(C(=O)N3CCC4(CC3)CN(C(=O)Nc3ccc(OC(F)(F)F)cc3)CCO4)ccc2N1
InChIKey: NJIGCMIZHUSYLF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat recombinant sEH expressed in baculovirus infected insect Sf9 cells using cyano(6-methoxynaphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate preincubated for 30 mins followed by substrate addition measured after 20 to 45 mins by fluorescence assay
Measurement: IC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 518.49, ALogP 3.62, HBA 5, HBD 2, PSA 100.21, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)N1CCC2(CC1)CN(C(=O)Nc1ccc(C(F)(F)F)cc1)CCO2
InChIKey: QREFQTAYYYVYBN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat recombinant sEH expressed in baculovirus infected insect Sf9 cells using cyano(6-methoxynaphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate preincubated for 30 mins followed by substrate addition measured after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 427.47, ALogP 3.98, HBA 3, HBD 1, PSA 61.88, QED 0.74
Compound (SMILES): O=C(CC1CC1)N1CCC2(CC1)CN(C(=O)Nc1ccc(C(F)(F)F)cc1)CCO2
InChIKey: MJSPEDAFJRQTOS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat recombinant sEH expressed in baculovirus infected insect Sf9 cells using cyano(6-methoxynaphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate preincubated for 30 mins followed by substrate addition measured after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 425.45, ALogP 3.73, HBA 3, HBD 1, PSA 61.88, QED 0.8
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCOC2(CCN(C(=O)C3CCCCC3)CC2)C1
InChIKey: CUVABMIBYDVJPI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat recombinant sEH expressed in baculovirus infected insect Sf9 cells using cyano(6-methoxynaphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate preincubated for 30 mins followed by substrate addition measured after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 469.5, ALogP 4.39, HBA 4, HBD 1, PSA 71.11, QED 0.71
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCOC2(CCN(C(=O)C3(c4ccccc4)CC3)CC2)C1
InChIKey: PDXOHOMNGKKBMN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat recombinant sEH expressed in baculovirus infected insect Sf9 cells using cyano(6-methoxynaphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate preincubated for 30 mins followed by substrate addition measured after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 503.52, ALogP 4.54, HBA 4, HBD 1, PSA 71.11, QED 0.67
Compound (SMILES): COc1ccccc1CC(=O)N1CCC2(CC1)CN(C(=O)Nc1ccc(OC(F)(F)F)cc1)CCO2
InChIKey: TYHOSHZJGVKBAJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat recombinant sEH expressed in baculovirus infected insect Sf9 cells using cyano(6-methoxynaphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate preincubated for 30 mins followed by substrate addition measured after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 71.6 nM (pChEMBL 7.139999866485596)
Descriptors: MW 507.51, ALogP 4.06, HBA 5, HBD 1, PSA 80.34, QED 0.66
Compound (SMILES): O=C(Cc1ccccn1)N1CCC2(CC1)CN(C(=O)Nc1ccc(OC(F)(F)F)cc1)CCO2
InChIKey: FPFLNFOQNVKAFN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat recombinant sEH expressed in baculovirus infected insect Sf9 cells using cyano(6-methoxynaphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate preincubated for 30 mins followed by substrate addition measured after 20 to 45 mins by fluorescence assay
Measurement: IC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 478.47, ALogP 3.45, HBA 5, HBD 1, PSA 84, QED 0.73
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCOC2(CCN(C(=O)c3c(F)cccc3F)CC2)C1
InChIKey: MODRQQIMIZFZPC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat recombinant sEH expressed in baculovirus infected insect Sf9 cells using cyano(6-methoxynaphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate preincubated for 30 mins followed by substrate addition measured after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 499.44, ALogP 4.4, HBA 4, HBD 1, PSA 71.11, QED 0.64
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CC1)CN(C(=O)c1c(F)cccc1F)CCO2
InChIKey: SDVVDTWAOBPONX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH expressed in baculovirus infected insect Sf9 cells using cyano(6-methoxynaphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate preincubated for 30 mins followed by substrate addition measured after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 499.44, ALogP 4.4, HBA 4, HBD 1, PSA 71.11, QED 0.64
Compound (SMILES): S=C1NC2/C(=C/c3ccccc3)CNCC2C(c2ccccc2)N1
InChIKey: NASWNKJUEZDISD-LFIBNONCSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 335.48, ALogP 2.88, HBA 2, HBD 3, PSA 36.09, QED 0.74
Compound (SMILES): S=C1NC2/C(=C/c3ccccc3Cl)CNCC2C(c2ccccc2Cl)N1
InChIKey: ULTQRBSNPGXDHC-UKTHLTGXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 404.37, ALogP 4.18, HBA 2, HBD 3, PSA 36.09, QED 0.66
Compound (SMILES): COc1ccccc1/C=C1\CNCC2C1NC(=S)NC2c1ccccc1OC
InChIKey: LWWIMYKKFBLYLV-RVDMUPIBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 395.53, ALogP 2.89, HBA 4, HBD 3, PSA 54.55, QED 0.69
Compound (SMILES): Cc1ccc(/C=C2\CNCC3C2NC(=S)NC3c2ccc(C)cc2)cc1
InChIKey: YQCQZYAJJOSYON-WOJGMQOQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 6270 nM (pChEMBL 5.199999809265137)
Descriptors: MW 363.53, ALogP 3.49, HBA 2, HBD 3, PSA 36.09, QED 0.71
Compound (SMILES): S=C1NC2/C(=C/c3ccc(Cl)cc3)CNCC2C(c2ccc(Cl)cc2)N1
InChIKey: PZPVJFQTDWDACU-NTEUORMPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 6260 nM (pChEMBL 5.199999809265137)
Descriptors: MW 404.37, ALogP 4.18, HBA 2, HBD 3, PSA 36.09, QED 0.66
Compound (SMILES): Fc1ccc(/C=C2\CNCC3C2NC(=S)NC3c2ccc(F)cc2)cc1
InChIKey: JBCXXGLQQIFZNP-NTEUORMPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 28820 nM (pChEMBL 4.539999961853027)
Descriptors: MW 371.46, ALogP 3.16, HBA 2, HBD 3, PSA 36.09, QED 0.71
Compound (SMILES): C1=C(c2ccccc2)N2C(=NC3=C(CNC/C3=C\c3ccccc3)C2c2ccccc2)S1
InChIKey: GHLUFKQBBJSVCU-XQNSMLJCSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 433.58, ALogP 6.09, HBA 4, HBD 1, PSA 27.63, QED 0.54
Compound (SMILES): Clc1ccccc1/C=C1\CNCC2=C1N=C1SC=C(c3ccccc3)N1C2c1ccccc1Cl
InChIKey: OHPJBWPFNZCIEX-XSFVSMFZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 502.47, ALogP 7.39, HBA 4, HBD 1, PSA 27.63, QED 0.4
Compound (SMILES): COc1ccccc1/C=C1\CNCC2=C1N=C1SC=C(c3ccccc3)N1C2c1ccccc1OC
InChIKey: UVPDOOCKENGVQL-CJLVFECKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 493.63, ALogP 6.1, HBA 6, HBD 1, PSA 46.09, QED 0.47
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2Cc3[nH]c4ccccc4c3C[C@@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: YZCPCXJPIAGFNJ-NVCOUDKRSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at urotensin-2 receptor in Sprague-Dawley rat aortic rings assessed as KCl-induced vasoconstriction
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1029.26
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2Cc3c([nH]c4ccccc34)CN(C2=O)[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: QFXBKPNJQYMVFO-ZEOBBGOTSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at urotensin-2 receptor in Sprague-Dawley rat aortic rings assessed as KCl-induced vasoconstriction
Measurement: EC50 = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 1029.26
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]2Cc3c([nH]c4ccccc34)CN(C2=O)[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: QFXBKPNJQYMVFO-GGPNWVMRSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at urotensin-2 receptor in Sprague-Dawley rat aortic rings assessed as KCl-induced vasoconstriction
Measurement: EC50 = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 1029.26
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](c2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: PFIUTNKWIPQLFJ-KMZPNFOHSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at urotensin-2 receptor in Sprague-Dawley rat aortic rings assessed as KCl-induced vasoconstriction
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 964.18, ALogP 0.56, HBA 13, HBD 11, PSA 313.27, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](c2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: PFIUTNKWIPQLFJ-SSWIEVNESA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at urotensin-2 receptor in Sprague-Dawley rat aortic rings assessed as KCl-induced vasoconstriction
Measurement: EC50 = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 964.18, ALogP 0.56, HBA 13, HBD 11, PSA 313.27, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCc3ccccc3[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: QNNQRULKTQBKDB-RTDQNSAVSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at urotensin-2 receptor in Sprague-Dawley rat aortic rings assessed as KCl-induced vasoconstriction
Measurement: EC50 = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 990.22, ALogP 0.82, HBA 13, HBD 10, PSA 304.48, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCc3ccccc3[C@@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: QNNQRULKTQBKDB-CDYDNPHRSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at urotensin-2 receptor in Sprague-Dawley rat aortic rings assessed as KCl-induced vasoconstriction
Measurement: EC50 = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 990.22, ALogP 0.82, HBA 13, HBD 10, PSA 304.48, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2Cc3ccccc3C[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: DBXRUVMQELKXAA-RTDQNSAVSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at urotensin-2 receptor in Sprague-Dawley rat aortic rings assessed as KCl-induced vasoconstriction
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 990.22, ALogP 0.65, HBA 13, HBD 10, PSA 304.48, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2Cc3ccccc3C[C@@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: DBXRUVMQELKXAA-AVJKOFTDSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at urotensin-2 receptor in Sprague-Dawley rat aortic rings assessed as KCl-induced vasoconstriction
Measurement: EC50 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 990.22, ALogP 0.65, HBA 13, HBD 10, PSA 304.48, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2Cc3[nH]c4ccccc4c3C[C@H]2C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: PLPASNDHHOWESN-GFKCAOEUSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-Urotensin-2 from human GPR14 expressed in CHO cells after 90 mins by gamma counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1015.23
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCc3ccccc3[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: USZZDHSYVNSFPX-VMTJQXTBSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-Urotensin-2 from human GPR14 expressed in CHO cells after 90 mins by gamma counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1018.27
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: WDZHTXUSYGCGPY-KOOAXUMWSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at human UT receptor expressed in HEK293 cells using Na [125I] incubated for 2 hrs by gamma counting method
Measurement: IC50 = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 1017.25
Compound (SMILES): FC(F)(F)c1ccc(N(c2cccnc2)C2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: DPJQHVMKIJQTCX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 431.89, ALogP 6.56, HBA 3, HBD 0, PSA 19.37, QED 0.47
Compound (SMILES): FC(F)(F)c1ccc(N(c2cccnc2)C2CCN(c3ccc(C(F)(F)F)nc3)CC2)cc1
InChIKey: RLKGUNQJMYDNRM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 466.43, ALogP 6.32, HBA 4, HBD 0, PSA 32.26, QED 0.42
Compound (SMILES): N#Cc1ccc(N(c2cccnc2)C2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIKey: COTNVRIGCSTBHG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 422.45, ALogP 5.78, HBA 4, HBD 0, PSA 43.16, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCC(N(c3ccc(Cl)cc3)c3cccnc3)CC2)cc1
InChIKey: WOGNYOHGZLVUOP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 441.98, ALogP 4.95, HBA 5, HBD 0, PSA 53.51, QED 0.56
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCC(N(c3ccc(C#N)cc3)c3cccnc3)CC2)cc1
InChIKey: FNJIMNLSIQAWTL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as 6beta-hydroxylation of testosterone
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 432.55, ALogP 4.16, HBA 6, HBD 0, PSA 77.3, QED 0.6
Compound (SMILES): FC(F)(F)c1ccc(N(c2cncnc2)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1
InChIKey: RVXOAGNZYPWFFX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as 6beta-hydroxylation of testosterone
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 467.42, ALogP 5.72, HBA 5, HBD 0, PSA 45.15, QED 0.46
Compound (SMILES): N#Cc1ccc(C(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)c2cccnc2)cc1
InChIKey: KIOFMOLFMSYGIQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as 6beta-hydroxylation of testosterone
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 450.46, ALogP 4.45, HBA 4, HBD 0, PSA 60.23, QED 0.59
Compound (SMILES): O=C(C(c1ccc(Cl)cc1)c1cccnc1)N1CCN(c2ccc(C(F)(F)F)nc2)CC1
InChIKey: NMIILRZYAIUZRW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 460.89, ALogP 4.63, HBA 4, HBD 0, PSA 49.33, QED 0.57
Compound (SMILES): N#Cc1ccc(C(C(=O)N2CCN(c3ccc(C(F)(F)F)nc3)CC2)c2cccnc2)cc1
InChIKey: KQYYFXSCJMMDOH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 451.45, ALogP 3.85, HBA 5, HBD 0, PSA 73.12, QED 0.6
Compound (SMILES): O=C(C(c1ccc(Cl)cc1)c1cccnc1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: QODANUKDEHILIF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as 6beta-hydroxylation of testosterone
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 460.89, ALogP 4.63, HBA 4, HBD 0, PSA 49.33, QED 0.57
Compound (SMILES): N#Cc1ccc(C(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c2cccnc2)cc1
InChIKey: RTVDDYYSYFIYFB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 451.45, ALogP 3.85, HBA 5, HBD 0, PSA 73.12, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCN(C(=O)C(c3ccc(Cl)cc3)c3cccnc3)CC2)cc1
InChIKey: MAEQYLYKCWECPE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 469.99, ALogP 3.62, HBA 5, HBD 0, PSA 70.58, QED 0.57
Compound (SMILES): Nc1ccc2c(c1)C(=O)C(CCN1CCC(C(=O)c3ccc(F)cc3O)CC1)CC2
InChIKey: QKQVYZVGWKRGIE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor
Measurement: Ki = 23.44 nM (pChEMBL 7.630000114440918)
Descriptors: MW 410.49, ALogP 3.84, HBA 5, HBD 2, PSA 83.63, QED 0.58
Compound (SMILES): CC(=O)c1ccc2c(c1)CC(CN1CCC(c3noc4cc(F)ccc34)CC1)CC2=O
InChIKey: FDVGEVSBRKQEIG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 420.48, ALogP 4.79, HBA 5, HBD 0, PSA 63.41, QED 0.57
Compound (SMILES): O=C1CC(CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2cc(-c3ccccc3)ccc21
InChIKey: NVAPLAXQQUNGEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 454.55, ALogP 6.26, HBA 4, HBD 0, PSA 46.34, QED 0.37
Compound (SMILES): CC(=O)c1ccc2c(c1)CC(CN1CCC(C(=O)c3ccc(F)cc3)CC1)CC2=O
InChIKey: LLIGDFVOQDLKCR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 407.49, ALogP 4.37, HBA 4, HBD 0, PSA 54.45, QED 0.69
Compound (SMILES): O=C1CC(CN2CCC(C(=O)c3ccc(F)cc3)CC2)Cc2cc(-c3ccccc3)ccc21
InChIKey: GAGGYGBCJAECAZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 441.55, ALogP 5.83, HBA 3, HBD 0, PSA 37.38, QED 0.47
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)C(O)C(CCN1CCC(c3noc4cc(F)ccc34)CC1)CC2
InChIKey: SUDIGTAQRKSJKD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor
Measurement: Ki = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 439.49, ALogP 4.74, HBA 6, HBD 1, PSA 92.64, QED 0.46
Compound (SMILES): COc1ccccc1N1CCN(CCC2CCc3ccc([N+](=O)[O-])cc3C2O)CC1
InChIKey: FMPGJOKHIUMWLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor
Measurement: Ki = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 411.5, ALogP 3.41, HBA 6, HBD 1, PSA 79.08, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCC2CCc3ccc(N)cc3C2O)CC1
InChIKey: IGSCNTHMJYUKQD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 381.52, ALogP 3.09, HBA 5, HBD 2, PSA 61.96, QED 0.78
Compound (SMILES): Nc1ccc2c(c1)C(O)C(CCN1CCC(c3noc4cc(F)ccc34)CC1)CC2
InChIKey: LNIMWHNBBWKUND-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor
Measurement: Ki = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 409.51, ALogP 4.41, HBA 5, HBD 2, PSA 75.52, QED 0.62
Compound (SMILES): Nc1ccc2c(c1)C(O)C(CCN1CCC(C(=O)c3ccc(F)cc3O)CC1)CC2
InChIKey: VOVXPCSLEFSNJQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor
Measurement: Ki = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 412.51, ALogP 3.69, HBA 5, HBD 3, PSA 86.79, QED 0.52
Compound (SMILES): O=C1c2cc([N+](=O)[O-])ccc2CCC1CCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: XCJLVDRQFATWPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor
Measurement: Ki = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 437.47, ALogP 4.89, HBA 6, HBD 0, PSA 89.48, QED 0.42
Compound (SMILES): O=C([C@H](c1ccc(Cl)cc1)c1cccnc1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIKey: OJFZYAQGMWSUID-JOCHJYFZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as 6beta-hydroxylation of testosterone
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 459.9, ALogP 5.23, HBA 3, HBD 0, PSA 36.44, QED 0.54
Compound (SMILES): O=C([C@@H](c1ccc(Cl)cc1)c1cccnc1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIKey: OJFZYAQGMWSUID-QFIPXVFZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as 6beta-hydroxylation of testosterone
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 459.9, ALogP 5.23, HBA 3, HBD 0, PSA 36.44, QED 0.54
Compound (SMILES): CC(C)(C)CC(=O)N1CCC(N(c2ccc(Cl)cc2)c2cccnc2)CC1
InChIKey: BARKMJDWQGKXIS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 385.94, ALogP 5.3, HBA 3, HBD 0, PSA 36.44, QED 0.72
Compound (SMILES): CC(C)(C)C(=O)N1CCC(N(c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1
InChIKey: PJARPEFKLCVCAE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 405.46, ALogP 5.28, HBA 3, HBD 0, PSA 36.44, QED 0.7
Compound (SMILES): O=C(c1ccccc1C(F)(F)F)N1CCC(N(c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1
InChIKey: MMWXEYASGQOQGV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 493.45, ALogP 6.56, HBA 3, HBD 0, PSA 36.44, QED 0.39
Compound (SMILES): FC(F)(F)c1ccc(N(c2cccnc2)C2CCN(Cc3ccccc3C(F)(F)F)CC2)cc1
InChIKey: RYGYILSFRDCTJT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 479.47, ALogP 6.92, HBA 3, HBD 0, PSA 19.37, QED 0.37
Compound (SMILES): Cc1ccccc1CN1CCC(N(c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1
InChIKey: WXWZTJHZVPXAHK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as 6beta-hydroxylation of testosterone
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 425.5, ALogP 6.21, HBA 3, HBD 0, PSA 19.37, QED 0.48
Compound (SMILES): FC(F)(F)c1ccc(N2CCC(N(c3ccc(C(F)(F)F)cc3)c3cccnc3)CC2)cc1
InChIKey: GHDKWWRARPMTNA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.44, ALogP 6.93, HBA 3, HBD 0, PSA 19.37, QED 0.39
Compound (SMILES): N#Cc1ccccc1N1CCC(N(c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1
InChIKey: FUCHTSBIUIZRIS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 422.45, ALogP 5.78, HBA 4, HBD 0, PSA 43.16, QED 0.53
Compound (SMILES): N#Cc1ccc(N2CCC(N(c3ccc(C(F)(F)F)cc3)c3cccnc3)CC2)cc1
InChIKey: JEQFEWYKPONMMU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 422.45, ALogP 5.78, HBA 4, HBD 0, PSA 43.16, QED 0.53
Compound (SMILES): Cc1c(CC(=O)NCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: UPOOCQONPNXLKC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 in human whole blood assessed as prostaglandin E2 production by RIA
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 430.5, ALogP 2.65, HBA 5, HBD 2, PSA 88.4, QED 0.6
Compound (SMILES): Cc1c(CC(=O)NCCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: NAZLHSFOMVGUEE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX-1 in mouse J774 cells using arachidonic acid as substrate assessed as inhibition of prostaglandin E2 production preincubated for 15 mins followed by substrate addition measured after 30 mins by RIA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.53, ALogP 3.04, HBA 5, HBD 2, PSA 88.4, QED 0.52
Compound (SMILES): Cc1c(CC(=O)NC(CO[N+](=O)[O-])C(=O)O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: BNBDZFFKPLLERD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of LPS-induced COX-2 in mouse J774 cells using arachidonic acid as substrate assessed as inhibition of prostaglandin E2 production preincubated for 15 mins followed by substrate addition measured after 30 mins by RIA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 519.51, ALogP 2.32, HBA 8, HBD 2, PSA 157.84, QED 0.31
Compound (SMILES): Cc1c(CC(=O)NC(CCO[N+](=O)[O-])C(=O)O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: PEZKTNRRURINRK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX-1 in mouse J774 cells using arachidonic acid as substrate assessed as inhibition of prostaglandin E2 production preincubated for 15 mins followed by substrate addition measured after 30 mins by RIA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.53, ALogP 2.71, HBA 8, HBD 2, PSA 157.84, QED 0.28
Compound (SMILES): Cc1c(CC(=O)NC(CO[N+](=O)[O-])C(=O)O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: VCKVZEJMHYLIEV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of LPS-induced COX-2 in mouse J774 cells using arachidonic acid as substrate assessed as inhibition of prostaglandin E2 production preincubated for 15 mins followed by substrate addition measured after 30 mins by RIA
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 519.51, ALogP 2.32, HBA 8, HBD 2, PSA 157.84, QED 0.31
Compound (SMILES): Cc1c(CC(=O)NC(CCO[N+](=O)[O-])C(=O)O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: GDEMRZBZXNJGFE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX-1 in mouse J774 cells using arachidonic acid as substrate assessed as inhibition of prostaglandin E2 production preincubated for 15 mins followed by substrate addition measured after 30 mins by RIA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.53, ALogP 2.71, HBA 8, HBD 2, PSA 157.84, QED 0.28
Compound (SMILES): Cc1c(CC(=O)NC(CO)C(=O)O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: CWIYHOKBPKOCHZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of LPS-induced COX-2 in mouse J774 cells using arachidonic acid as substrate assessed as inhibition of prostaglandin E2 production preincubated for 15 mins followed by substrate addition measured after 30 mins by RIA
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 474.51, ALogP 2.1, HBA 6, HBD 3, PSA 125.7, QED 0.46
Compound (SMILES): Cc1c(CC(=O)NC(CCO)C(=O)O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: UWDFMTMFMQSXNG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX-1 in mouse J774 cells using arachidonic acid as substrate assessed as inhibition of prostaglandin E2 production preincubated for 15 mins followed by substrate addition measured after 30 mins by RIA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.54, ALogP 2.49, HBA 6, HBD 3, PSA 125.7, QED 0.42
Compound (SMILES): Cc1c(CC(=O)NC(CO)C(=O)O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: LYJNRGFCMLOFNV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of LPS-induced COX-2 in mouse J774 cells using arachidonic acid as substrate assessed as inhibition of prostaglandin E2 production preincubated for 15 mins followed by substrate addition measured after 30 mins by RIA
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 474.51, ALogP 2.1, HBA 6, HBD 3, PSA 125.7, QED 0.46
Compound (SMILES): Cc1c(CC(=O)NC(CCO)C(=O)O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: QNRLLTOZLZHBBU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX-1 in mouse J774 cells using arachidonic acid as substrate assessed as inhibition of prostaglandin E2 production preincubated for 15 mins followed by substrate addition measured after 30 mins by RIA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.54, ALogP 2.49, HBA 6, HBD 3, PSA 125.7, QED 0.42
Compound (SMILES): Cc1c(C(N)C(=O)NCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: UGEHBVDSAURCGJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 in human whole blood assessed as prostaglandin E2 production by RIA
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 490.51, ALogP 2.32, HBA 8, HBD 2, PSA 146.56, QED 0.27
Compound (SMILES): Cc1c(C(N)C(=O)NCCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: GQHCZBMCSKMNBG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of LPS-induced COX-2 in mouse J774 cells using arachidonic acid as substrate assessed as inhibition of prostaglandin E2 production preincubated for 15 mins followed by substrate addition measured after 30 mins by RIA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 504.54, ALogP 2.71, HBA 8, HBD 2, PSA 146.56, QED 0.25
Compound (SMILES): Cc1c(C(N)C(=O)NCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: MSKAWBBFSHBBTI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 in human whole blood assessed as prostaglandin E2 production by RIA
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 445.52, ALogP 2.1, HBA 6, HBD 3, PSA 114.42, QED 0.52
Compound (SMILES): Cc1c(C(N)C(=O)NCCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: GKSBLNOKXDBZNV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of LPS-induced COX-2 in mouse J774 cells using arachidonic acid as substrate assessed as inhibition of prostaglandin E2 production preincubated for 15 mins followed by substrate addition measured after 30 mins by RIA
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 459.54, ALogP 2.49, HBA 6, HBD 3, PSA 114.42, QED 0.45
Compound (SMILES): Cc1c(C(N)C(=O)OCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: QJLPOYOMVVGYGX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in Escherichia coli LPS-stimulated mouse J774 cells using arachidonic acid as substrate assessed as decrease in PGE2 production preincubated for 15 mins followed by substrate addition measured after 30 mins by radioimmunoassay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 491.5, ALogP 2.75, HBA 9, HBD 1, PSA 143.76, QED 0.21
Compound (SMILES): Cc1c(CC(=O)NCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: DDCPJAIQOLZJQA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of LPS-induced COX-2 in mouse J774 cells using arachidonic acid as substrate assessed as inhibition of prostaglandin E2 production preincubated for 15 mins followed by substrate addition measured after 30 mins by RIA
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 475.5, ALogP 2.86, HBA 7, HBD 1, PSA 120.54, QED 0.29
Compound (SMILES): Cc1c(CC(=O)NCCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: UCSNDVSORNUVDK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of LPS-induced COX-2 in mouse J774 cells using arachidonic acid as substrate assessed as inhibition of prostaglandin E2 production preincubated for 15 mins followed by substrate addition measured after 30 mins by RIA
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 489.53, ALogP 3.25, HBA 7, HBD 1, PSA 120.54, QED 0.27
Compound (SMILES): Cc1c(CC(=O)NCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: IVQJGLCSKNJIAD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in Escherichia coli LPS-stimulated mouse J774 cells using arachidonic acid as substrate assessed as decrease in PGE2 production preincubated for 15 mins followed by substrate addition measured after 30 mins by radioimmunoassay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 475.5, ALogP 2.86, HBA 7, HBD 1, PSA 120.54, QED 0.29
Compound (SMILES): Cc1c(CC(=O)NCCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: YGFGNKIWBGWQFL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of LPS-induced COX-2 in mouse J774 cells using arachidonic acid as substrate assessed as inhibition of prostaglandin E2 production preincubated for 15 mins followed by substrate addition measured after 30 mins by RIA
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 489.53, ALogP 3.25, HBA 7, HBD 1, PSA 120.54, QED 0.27
Compound (SMILES): Cc1c(CC(=O)NCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: HYKQBYWDOROHEG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX-1 in mouse J774 cells using arachidonic acid as substrate assessed as inhibition of prostaglandin E2 production preincubated for 15 mins followed by substrate addition measured after 30 mins by RIA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.5, ALogP 2.65, HBA 5, HBD 2, PSA 88.4, QED 0.6
Compound (SMILES): Cc1c(CC(=O)NCCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: REABNDGYSHQLKZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of LPS-induced COX-2 in mouse J774 cells using arachidonic acid as substrate assessed as inhibition of prostaglandin E2 production preincubated for 15 mins followed by substrate addition measured after 30 mins by RIA
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 444.53, ALogP 3.04, HBA 5, HBD 2, PSA 88.4, QED 0.52
Compound (SMILES): O=C(NCc1ccccc1)c1cc(Br)c[nH]1
InChIKey: KYIJTCDAKWYJHP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 (unknown origin) assessed as PEP conversion to pyruvate measured as concentration required for 50% activation by luminescence assay
Measurement: AC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 279.14, ALogP 2.71, HBA 1, HBD 2, PSA 44.89, QED 0.89