lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)CCNS(=O)(=O)Cc1ccc(Br)cc1
InChIKey: HBCFWYPMDICKNJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse recombinant AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 349.29, ALogP 2.21, HBA 3, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): CCN(CC)CCNS(=O)(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: VTJZQJGMIHLIFJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse recombinant AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 339.29, ALogP 2.75, HBA 3, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): CCN(CC)CCNS(=O)(=O)c1ccccc1
InChIKey: TYEWCFOXOODIQX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse recombinant AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 256.37, ALogP 1.31, HBA 3, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): CCN(CC)CCNS(=O)(=O)c1ccccc1F
InChIKey: DWACGKNOPVYPHQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse recombinant AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 274.36, ALogP 1.45, HBA 3, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): CCN(CC)CCNS(=O)(=O)c1cccc(OC)c1
InChIKey: UWYTYLDQZQFXBP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse recombinant AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 286.4, ALogP 1.32, HBA 4, HBD 1, PSA 58.64, QED 0.78
Compound (SMILES): CCN(CC)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: LCVUXYUASXEIMC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Binding affinity to mouse AChE by isothermal titration calorimetry
Measurement: Kd = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 324.37, ALogP 2.33, HBA 3, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(Oc3ccc(C(=O)Nc4ccccc4)cc3)ccnc2[nH]1
InChIKey: GHUCLWIVBWSXOR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal HIS-tagged aurora-A (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins
Measurement: IC50 = 618 nM (pChEMBL 6.210000038146973)
Descriptors: MW 424.46, ALogP 4.71, HBA 6, HBD 2, PSA 97.72, QED 0.43
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(Oc2c(Cl)cnc3[nH]cnc23)cc1
InChIKey: YIHBMYWIHTUMMS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal HIS-tagged aurora-A (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins
Measurement: IC50 = 25840 nM (pChEMBL 4.590000152587891)
Descriptors: MW 364.79, ALogP 4.66, HBA 4, HBD 2, PSA 79.9, QED 0.55
Compound (SMILES): Cc1cc(NC(=O)c2ccc(Oc3c(Cl)cnc4[nH]c(-c5cn(C)nc5C)nc34)cc2)on1
InChIKey: AFWWHBTVEBALQB-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of N-terminal Myc tagged aurora-B-mediated histone H3 phosphorylation at S10 in human HCT116 cells after 2 hrs
Measurement: IC50 = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 463.89, ALogP 4.66, HBA 8, HBD 2, PSA 123.75, QED 0.39
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(Oc3ccc(C(=O)Nc4ccncc4)cc3)c(Cl)cnc2[nH]1
InChIKey: ZBCLLHNIOJFNHN-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of N-terminal Myc tagged aurora-B-mediated histone H3 phosphorylation at S10 in human HeLa cells after 2 hrs
Measurement: IC50 = 19740 nM (pChEMBL 4.710000038146973)
Descriptors: MW 459.9, ALogP 4.76, HBA 7, HBD 2, PSA 110.61, QED 0.39
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(Oc3ccc(C(=O)Nc4cccnc4)cc3)c(Cl)cnc2[nH]1
InChIKey: QRBCCMOBWXTBEW-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of N-terminal Myc tagged aurora-B-mediated histone H3 phosphorylation at S10 in human HeLa cells after 2 hrs
Measurement: IC50 = 19720 nM (pChEMBL 4.710000038146973)
Descriptors: MW 459.9, ALogP 4.76, HBA 7, HBD 2, PSA 110.61, QED 0.39
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(Oc3ccc(C(=O)NCc4ccccc4)cc3)c(Cl)cnc2[nH]1
InChIKey: OUNGNTVUXRGCOK-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of full-length aurora-B (unknown origin) using 5FAMLRRASLG-CONH2 as substrate after 60 mins
Measurement: IC50 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 472.94, ALogP 5.04, HBA 6, HBD 2, PSA 97.72, QED 0.36
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(Oc3ccc(C(=O)N4CCCC4)cc3)c(Cl)cnc2[nH]1
InChIKey: OBDQVCZZFFVZBL-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of full-length aurora-B (unknown origin) using 5FAMLRRASLG-CONH2 as substrate after 60 mins
Measurement: IC50 = 1817 nM (pChEMBL 5.739999771118164)
Descriptors: MW 436.9, ALogP 4.35, HBA 6, HBD 1, PSA 88.93, QED 0.51
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(Oc3ccc(C(=O)NC4CCC4)cc3)c(Cl)cnc2[nH]1
InChIKey: WHIMJTFHOFINSI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of autophosphorylation of aurora-A R220K mutant at T288 in human HCT116 cells after 2 hrs
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 436.9, ALogP 4.39, HBA 6, HBD 2, PSA 97.72, QED 0.48
Compound (SMILES): Cc1ccc2c(c1)oc(=O)n2Cc1cn(-c2ccc(Cl)cc2)nn1
InChIKey: MMFDGNFJWCZDAG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 expressed in insect cell expression system using TMPD and arachidonic acid as substrate incubated for 1 min prior to substrate addition by spectrophotometry
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 340.77, ALogP 3.19, HBA 6, HBD 0, PSA 65.85, QED 0.57
Compound (SMILES): Cc1ccc2c(c1)oc(=O)n2Cc1cn(-c2ccc(F)cc2)nn1
InChIKey: SULWDMKTFBCZIO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 expressed in insect cell expression system using TMPD and arachidonic acid as substrate incubated for 1 min prior to substrate addition by spectrophotometry
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 324.31, ALogP 2.67, HBA 6, HBD 0, PSA 65.85, QED 0.58
Compound (SMILES): Cc1ccc2oc(=O)n(Cc3cn(-c4ccc(Br)cc4)nn3)c2c1
InChIKey: LDLLSJHERDZWTO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 expressed in insect cell expression system using TMPD and arachidonic acid as substrate incubated for 1 min prior to substrate addition by spectrophotometry
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 385.22, ALogP 3.29, HBA 6, HBD 0, PSA 65.85, QED 0.54
Compound (SMILES): Cc1ccc2c(c1)oc(=O)n2Cc1cn(-c2ccccc2Cl)nn1
InChIKey: RKBLUAQBJHREKW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 expressed in insect cell expression system using TMPD and arachidonic acid as substrate incubated for 1 min prior to substrate addition by spectrophotometry
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 340.77, ALogP 3.19, HBA 6, HBD 0, PSA 65.85, QED 0.57
Compound (SMILES): O=c1oc2ccc(Cl)cc2n1Cc1cn(-c2ccc(Cl)cc2)nn1
InChIKey: BCEWKCNPPLQLLR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 expressed in insect cell expression system using TMPD and arachidonic acid as substrate incubated for 1 min prior to substrate addition by spectrophotometry
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 361.19, ALogP 3.53, HBA 6, HBD 0, PSA 65.85, QED 0.56
Compound (SMILES): O=c1oc2ccc(Cl)cc2n1Cc1cn(-c2ccccc2F)nn1
InChIKey: ITUUJJYQRZKISJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 expressed in insect cell expression system using TMPD and arachidonic acid as substrate incubated for 1 min prior to substrate addition by spectrophotometry
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 344.73, ALogP 3.02, HBA 6, HBD 0, PSA 65.85, QED 0.57
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1cc2ccc(O)cc2oc1=O
InChIKey: HJUZVDVNQYJSOC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 378.43, ALogP 2.89, HBA 5, HBD 2, PSA 82.78, QED 0.68
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1cc2ccccc2oc1=O
InChIKey: XPPXKFPMGKJISB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 390.48, ALogP 3.83, HBA 4, HBD 1, PSA 62.55, QED 0.65
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1cc2cc(Br)ccc2oc1=O
InChIKey: KMWCKFRGWGNUNX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 469.38, ALogP 4.59, HBA 4, HBD 1, PSA 62.55, QED 0.54
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1cc2cc([N+](=O)[O-])ccc2oc1=O
InChIKey: NUGZVYOVNXDMJO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 435.48, ALogP 3.73, HBA 6, HBD 1, PSA 105.69, QED 0.34
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1cc2cc(O)ccc2oc1=O
InChIKey: FJZPZKMHBIHIKE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 15610 nM (pChEMBL 4.809999942779541)
Descriptors: MW 406.48, ALogP 3.53, HBA 5, HBD 2, PSA 82.78, QED 0.61
Compound (SMILES): COc1ccc2cc(C(=O)NCCC3CCN(Cc4ccccc4)CC3)c(=O)oc2c1
InChIKey: BOYUHPHGPUPZAN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 420.51, ALogP 3.83, HBA 5, HBD 1, PSA 71.78, QED 0.59
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1cc2ccc(O)cc2oc1=O
InChIKey: BRQJEWFIJCKYJU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 406.48, ALogP 3.53, HBA 5, HBD 2, PSA 82.78, QED 0.61
Compound (SMILES): COc1cccc2cc(C(=O)NCCC3CCN(Cc4ccccc4)CC3)c(=O)oc12
InChIKey: JPFKUWFJZDXCEF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 420.51, ALogP 3.83, HBA 5, HBD 1, PSA 71.78, QED 0.59
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1cc2ccccc2oc1=O
InChIKey: CWGBBJOGHVPXPJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 362.43, ALogP 3.19, HBA 4, HBD 1, PSA 62.55, QED 0.72
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1cc2cc(Br)ccc2oc1=O
InChIKey: GLSIDGMLMYKUHZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 441.33, ALogP 3.95, HBA 4, HBD 1, PSA 62.55, QED 0.62
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1cc2cc([N+](=O)[O-])ccc2oc1=O
InChIKey: ZVWLEWMOZZCARR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 407.43, ALogP 3.1, HBA 6, HBD 1, PSA 105.69, QED 0.4
Compound (SMILES): COc1ccc2cc(C(=O)NC3CCN(Cc4ccccc4)CC3)c(=O)oc2c1
InChIKey: YDYIOMIQOHASPL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 392.46, ALogP 3.2, HBA 5, HBD 1, PSA 71.78, QED 0.68
Compound (SMILES): COc1cccc2cc(C(=O)NC3CCN(Cc4ccccc4)CC3)c(=O)oc12
InChIKey: XXTZSMMGYBDUDM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.46, ALogP 3.2, HBA 5, HBD 1, PSA 71.78, QED 0.68
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GRKFAKKVJNTEAI-YYCKFFOTSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Binding affinity to rat KISS1R
Measurement: Ki = 0.042 nM (pChEMBL 10.380000114440918)
Descriptors: MW 1317.48
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CO)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KUKLJJQXWSPGOA-ASGKHKFISA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Binding affinity to rat KISS1R
Measurement: Ki = 0.093 nM (pChEMBL 10.029999732971191)
Descriptors: MW 1290.45
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: QMACIFNEBPWPTR-VTPUJHFRSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Binding affinity to rat KISS1R
Measurement: Ki = 0.043 nM (pChEMBL 10.369999885559082)
Descriptors: MW 1340.52
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: XTCYXPJXUFWIJE-BEYWZTISSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Binding affinity to rat KISS1R
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 1278.44
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WNJLZKNICMLOFC-BEYWZTISSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Binding affinity to rat KISS1R
Measurement: Ki = 0.076 nM (pChEMBL 10.119999885559082)
Descriptors: MW 1284.49
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CEWNJUYXNWFJPJ-QNDLOMJDSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Binding affinity to rat KISS1R
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 1232.37
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZFZUZPTXXFNAJK-BKYJBQPSSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Inhibition of human KISS1R expressed in CHO cells assessed as inhibition of KISS1R-mediated cell growth after 4 days by cell counting kit-8 assay
Measurement: IC50 = 41.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 1279.43
Compound (SMILES): COc1ccc(-c2cc3c(NC(P(=O)(O)O)P(=O)(O)O)ncnc3s2)cc1
InChIKey: VVARWOQWESGDHU-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS using GPP/[3H]IPP as substrate incubated for 10 mins prior to substrate addition measured after 8 mins by scintillation counting analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 431.3, ALogP 2.42, HBA 7, HBD 5, PSA 162.1, QED 0.37
Compound (SMILES): O=P(O)(O)C(Nc1ncnc2sc(-c3ccc(C(F)(F)F)cc3)cc12)P(=O)(O)O
InChIKey: FEDNYBHZZJXBDK-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human N-terminal His6-tagged GGPPS expressed in Escherichia coli BL21(DE3) using [14C]-IPP and FPP as substrates after 10 mins by scintillation counting
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 469.27, ALogP 3.43, HBA 6, HBD 5, PSA 152.87, QED 0.35
Compound (SMILES): CC(C)Oc1ccc(-c2cc3c(NC(P(=O)(O)O)P(=O)(O)O)ncnc3s2)cc1
InChIKey: QNLZGVQZBSCPCU-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS using GPP/[3H]IPP as substrate incubated for 10 mins prior to substrate addition measured after 8 mins by scintillation counting analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 459.36, ALogP 3.2, HBA 7, HBD 5, PSA 162.1, QED 0.33
Compound (SMILES): O=P(O)(O)C(Nc1ncnc2sc(-c3ccc(OC4CC4)cc3)cc12)P(=O)(O)O
InChIKey: PQMXODSLXCHEMQ-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: In Vitro hGGPPS Inhibition Assay: The assay was based on a literature procedure (Kavanagh, et al. J. Biol. Chem., 2006, 281, 22004-22012) with minor modifications. All assays were run in triplicate using recombinant human GGPPS (80 ng), FPP (10 μM), IPP (8.3 μM; 3H-IPP, 40 mCi/mmoL) in a final volume of 100 μL buffer containing 50 mM Tris pH 7.7, 2 mM MgCl2, 1 mM TCEP, 5 μg/mL BSA and 0.2% (w/v) Tween 20. The enzyme and test compound were pre-incubated in the assay buffer in a volume of 80 μL at 37° C. for 10 mins. Afterwards, the substrates (FPP, IPP) were added to start the reaction, which also bring the compound, substrate, and buffer contents to the desired final concentrations as indicated above. The assay mixture was then incubated at 37° C. for 15 mins (Note: the incubation time is based from the curve determined each time a new batch of enzyme is produced). Assays were terminated by the addition of 200 μL of HCl/MeOH (1:4) and incubated for 10 min at 37° C. The mixture was then extracted with 700 μL of petroleum ether, dried through a plug of anhydrous Mg2SO4 and 300 μL of the dried ligroin phase was combined with 8 mL of scintillation cocktail. Finally, the radioactivity was counted using a Beckman Coulter LS6500 liquid scintillation counter.
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 457.34, ALogP 2.95, HBA 7, HBD 5, PSA 162.1, QED 0.33
Compound (SMILES): O=P(O)(O)C(Nc1ncnc2sc(-c3ccc(C4CC4)cc3)cc12)P(=O)(O)O
InChIKey: VIGDNIIDHDWALF-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS using GPP/[3H]IPP as substrate incubated for 10 mins prior to substrate addition measured after 8 mins by scintillation counting analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 441.34, ALogP 3.29, HBA 6, HBD 5, PSA 152.87, QED 0.36
Compound (SMILES): O=P(O)(O)C(Nc1ncnc2sc(-c3ccc(C4CC4(F)F)cc3)cc12)P(=O)(O)O
InChIKey: VVDXYOLRKZUNHL-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS using GPP/[3H]IPP as substrate incubated for 10 mins prior to substrate addition measured after 8 mins by scintillation counting analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 477.32, ALogP 3.53, HBA 6, HBD 5, PSA 152.87, QED 0.34
Compound (SMILES): O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1ccc(C(F)(F)F)nn1
InChIKey: CBQOVSFJMFUMOJ-YXAHDSQTSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 519.59, ALogP 4.81, HBA 5, HBD 1, PSA 81.18, QED 0.33
Compound (SMILES): O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1ccc(Cl)nn1
InChIKey: QHDJYQAOEYIFHE-GIVRZJQPSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist activity at M3 receptor in Dunkin-Hartley guinea pig trachea assessed as inhibition of methacholine-induced airway smooth muscle contraction after 1 to 4 hrs
Measurement: Kd = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 486.04, ALogP 4.45, HBA 5, HBD 1, PSA 81.18, QED 0.37
Compound (SMILES): Cc1cnc(NC(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)cn1
InChIKey: HEQXYQJRXHSDHG-HBUOLCFLSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 465.62, ALogP 4.1, HBA 5, HBD 1, PSA 81.18, QED 0.39
Compound (SMILES): Cc1cncc(NC(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)n1
InChIKey: KITBYKJLSNGKPT-HBUOLCFLSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 465.62, ALogP 4.1, HBA 5, HBD 1, PSA 81.18, QED 0.39
Compound (SMILES): O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1cncc(Cl)n1
InChIKey: UMUGTQBISHLVAE-GIVRZJQPSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist activity at M3 receptor in Dunkin-Hartley guinea pig trachea assessed as inhibition of methacholine-induced airway smooth muscle contraction after 1 to 4 hrs
Measurement: Kd = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 486.04, ALogP 4.45, HBA 5, HBD 1, PSA 81.18, QED 0.37
Compound (SMILES): O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)NCCNC(=O)c1cnccn1
InChIKey: QNSUTEZULRGESR-HSQDXKERSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 522.67, ALogP 2.7, HBA 6, HBD 2, PSA 110.28, QED 0.22
Compound (SMILES): O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)NCCCNC(=O)c1ccccn1
InChIKey: QVHVJRDRMAPDLZ-XNEHPLGMSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 535.71, ALogP 3.7, HBA 5, HBD 2, PSA 97.39, QED 0.21
Compound (SMILES): O=C(O[C@H]1C[N+]2(Cc3nc4ccccc4o3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1
InChIKey: RTDHONVBKUIQIL-NRFUFCHMSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist activity at M3 receptor in Dunkin-Hartley guinea pig trachea assessed as inhibition of methacholine-induced airway smooth muscle contraction after 1 to 4 hrs
Measurement: Kd = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 447.6, ALogP 5.71, HBA 4, HBD 0, PSA 52.33, QED 0.33
Compound (SMILES): O=C(O[C@H]1C[N+]2(Cc3nc(-c4ccccc4)no3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1
InChIKey: HSIJWKXHMVAASP-LAAOYOPBSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist activity at M3 receptor in Dunkin-Hartley guinea pig trachea assessed as inhibition of methacholine-induced airway smooth muscle contraction after 1 to 4 hrs
Measurement: Kd = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 474.63, ALogP 5.62, HBA 5, HBD 0, PSA 65.22, QED 0.31
Compound (SMILES): O=C(O[C@H]1C[N+]2(Cc3cc(-c4ccccc4)no3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1
InChIKey: XRHBTBUUJLJXQO-JUEZVXFGSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist activity at M3 receptor in Dunkin-Hartley guinea pig trachea assessed as inhibition of methacholine-induced airway smooth muscle contraction after 1 to 4 hrs
Measurement: Kd = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 473.64, ALogP 6.22, HBA 4, HBD 0, PSA 52.33, QED 0.28
Compound (SMILES): O=C(O[C@H]1C[N+]2(Cc3ccn(-c4ccccc4)n3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1
InChIKey: IUDARXCDKYQQGY-RZXUQNCUSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 472.65, ALogP 5.75, HBA 4, HBD 0, PSA 44.12, QED 0.31
Compound (SMILES): O=C(O[C@H]1C[N+]2(Cc3csc(-c4ccccc4)n3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1
InChIKey: DYTKNOCAWNCBEV-BRFPSQFKSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 489.71, ALogP 6.69, HBA 4, HBD 0, PSA 39.19, QED 0.26
Compound (SMILES): O=C(O[C@H]1C[N+]2(Cc3cc(-c4ccccc4)on3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1
InChIKey: BVVYJGOLLPPZJT-JUEZVXFGSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist activity at M3 receptor in Dunkin-Hartley guinea pig trachea assessed as inhibition of methacholine-induced airway smooth muscle contraction after 1 to 4 hrs
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 473.64, ALogP 6.22, HBA 4, HBD 0, PSA 52.33, QED 0.28
Compound (SMILES): O=C(O[C@H]1C[N+]2(Cc3nnc(-c4ccccc4)o3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1
InChIKey: YBUGOMSORKYASS-LAAOYOPBSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist activity at M3 receptor in Dunkin-Hartley guinea pig trachea assessed as inhibition of methacholine-induced airway smooth muscle contraction after 1 to 4 hrs
Measurement: Kd = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 474.63, ALogP 5.62, HBA 5, HBD 0, PSA 65.22, QED 0.31
Compound (SMILES): CC(C(=O)OC1CC[N+](C)(C)CC1)(c1ccccc1)C1CCCC1
InChIKey: DVRRHBYHAIRKEY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 = 0.03162 nM (pChEMBL 10.5)
Descriptors: MW 330.49, ALogP 3.92, HBA 2, HBD 0, PSA 26.3, QED 0.62
Compound (SMILES): C[N+]1(C)CCC(OC(=O)C2(c3ccccc3)CCCCCC2)CC1
InChIKey: YLLMZSCQYQANKC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 330.49, ALogP 4.06, HBA 2, HBD 0, PSA 26.3, QED 0.47
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)C1(c2ccccc2)CCCCCC1
InChIKey: VOWQGVADNCNFKU-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 327.47, ALogP 3.92, HBA 3, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): Cc1noc(C2=CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)n1
InChIKey: COZFNHBLQWTHAU-CSOYKPOESA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of Wistar rat testicular C17,20-lyase using [3H]17-hydroxyprogesterone as substrate preincubated for 20 mins
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 354.49, ALogP 4.7, HBA 4, HBD 1, PSA 59.15, QED 0.74
Compound (SMILES): Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1
InChIKey: HBZVNWNSRNTWPS-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat recombinant ecto-5'-nucleotidase expressed in african green monkey COS7 cells using adenosine monophosphate as substrate preincubated for 10 mins before substrate addition measured after 10 mins by capillary electrophoresis
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 239.25, ALogP 1.37, HBA 4, HBD 3, PSA 100.62, QED 0.52
Compound (SMILES): NC(=O)Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1
InChIKey: PIIGYQCVUFCBRI-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human recombinant ecto-5'-nucleotidase expressed in african green monkey COS7 cells using adenosine monophosphate as substrate preincubated for 10 mins before substrate addition measured after 10 mins by capillary electrophoresis
Measurement: IC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 282.28, ALogP 1.28, HBA 4, HBD 4, PSA 129.72, QED 0.62
Compound (SMILES): Nc1ccc(Nc2ccc([N+](=O)[O-])cc2)c(S(=O)(=O)O)c1
InChIKey: OBTPEUAQRSSTFK-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat recombinant ecto-5'-nucleotidase expressed in african green monkey COS7 cells using adenosine monophosphate as substrate preincubated for 10 mins before substrate addition measured after 10 mins by capillary electrophoresis
Measurement: IC50 = 72900 nM (pChEMBL 4.139999866485596)
Descriptors: MW 309.3, ALogP 2.17, HBA 6, HBD 3, PSA 135.56, QED 0.34
Compound (SMILES): Nc1c(O)cc(S(=O)(=O)O)c2cc([N+](=O)[O-])ccc12
InChIKey: DHXPRBHRJQAXHK-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat recombinant ecto-5'-nucleotidase expressed in african green monkey COS7 cells using adenosine monophosphate as substrate preincubated for 10 mins before substrate addition measured after 10 mins by capillary electrophoresis
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 284.25, ALogP 1.28, HBA 6, HBD 3, PSA 143.76, QED 0.25
Compound (SMILES): CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1
InChIKey: CWJQQASJVVAXKL-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat recombinant ecto-5'-nucleotidase expressed in african green monkey COS7 cells using adenosine monophosphate as substrate preincubated for 10 mins before substrate addition measured after 10 mins by capillary electrophoresis
Measurement: IC50 = 44300 nM (pChEMBL 4.349999904632568)
Descriptors: MW 254.27, ALogP 1.05, HBA 4, HBD 1, PSA 87.04, QED 0.8
Compound (SMILES): Cl.O=C(O)[C@@H]1C[C@H]2C[C@@H](Oc3cccc(Cl)c3-c3nnn[nH]3)CC[C@H]2CN1
InChIKey: HRXJUIYTXHWYPB-CGLRNCBJSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]AMPA from homomeric recombinant GluA2 receptor (unknown origin)
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 377.83, ALogP 2.13, HBA 6, HBD 3, PSA 113.02, QED 0.75
Compound (SMILES): COc1cccc(O[C@H]2CC[C@H]3CN[C@H](C(=O)O)C[C@H]3C2)c1-c1nnn[nH]1.Cl
InChIKey: DNGURPAMLKIZKQ-BYVSKJIISA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Displacement of [3H]ATPA from human Gluk1 receptor
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 373.41, ALogP 1.49, HBA 7, HBD 3, PSA 122.25, QED 0.72
Compound (SMILES): Cc1cccc(N[C@H]2CC[C@H]3CN[C@H](C(=O)O)C[C@H]3C2)c1-c1nnn[nH]1
InChIKey: JHUMMPCYMHQQNK-XFMPKHEZSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Displacement of [3H]ATPA from human Gluk1 receptor
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 356.43, ALogP 1.82, HBA 6, HBD 4, PSA 115.82, QED 0.66
Compound (SMILES): COc1cccc(N[C@H]2CC[C@H]3CN[C@H](C(=O)O)C[C@H]3C2)c1-c1nnn[nH]1.Cl
InChIKey: FPSYHAVGHCZOKI-CBZOTKRNSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Displacement of [3H]ATPA from human Gluk1 receptor
Measurement: Ki = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 372.43, ALogP 1.52, HBA 7, HBD 4, PSA 125.05, QED 0.62
Compound (SMILES): O=C(O)[C@@H]1C[C@H]2C[C@@H](Nc3cccc(Cl)c3-c3nnn[nH]3)CC[C@H]2CN1
InChIKey: KEAYFPZRLIEYFA-MIJXAVMKSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]AMPA from homomeric recombinant GluA2 receptor (unknown origin)
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 376.85, ALogP 2.16, HBA 6, HBD 4, PSA 115.82, QED 0.65
Compound (SMILES): Cl.O=C(O)[C@@H]1C[C@H]2C[C@@H](Oc3ccc(F)cc3-c3nnn[nH]3)CC[C@H]2CN1
InChIKey: GPGNWZKSNLEBGY-CDROLBIXSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]AMPA from homomeric recombinant GluA2 receptor (unknown origin)
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 361.38, ALogP 1.62, HBA 6, HBD 3, PSA 113.02, QED 0.76
Compound (SMILES): Cl.O=C(O)[C@@H]1C[C@H]2C[C@@H](Oc3ccc(Cl)cc3-c3nnn[nH]3)CC[C@H]2CN1
InChIKey: RLAKWYBPQIWYAM-CDROLBIXSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]AMPA from homomeric recombinant GluA2 receptor (unknown origin)
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 377.83, ALogP 2.13, HBA 6, HBD 3, PSA 113.02, QED 0.75
Compound (SMILES): O=C(O)[C@@H]1C[C@H]2C[C@@H](Nc3ccc(F)cc3-c3nnn[nH]3)CC[C@H]2CN1
InChIKey: DKPNLYPSFIKJDU-HOZXKAFVSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]AMPA from homomeric recombinant GluA2 receptor (unknown origin)
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 360.39, ALogP 1.65, HBA 6, HBD 4, PSA 115.82, QED 0.66
Compound (SMILES): Cc1ccc(-c2nnn[nH]2)c(O[C@H]2CC[C@H]3CN[C@H](C(=O)O)C[C@H]3C2)c1.Cl
InChIKey: VTWKJAVWTAUAJI-AHIVOZEXSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]AMPA from homomeric recombinant GluA2 receptor (unknown origin)
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 357.41, ALogP 1.79, HBA 6, HBD 3, PSA 113.02, QED 0.76
Compound (SMILES): COc1ccc(-c2nnn[nH]2)c(O[C@H]2CC[C@H]3CN[C@H](C(=O)O)C[C@H]3C2)c1.Cl
InChIKey: YZRNUEIILLRYPS-VGFDZMLQSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]AMPA from homomeric recombinant GluA2 receptor (unknown origin)
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 373.41, ALogP 1.49, HBA 7, HBD 3, PSA 122.25, QED 0.72
Compound (SMILES): Cl.O=C(O)[C@@H]1C[C@H]2C[C@@H](Oc3cc(-c4ccccc4)ccc3-c3nnn[nH]3)CC[C@H]2CN1
InChIKey: HEBRDDNFFCHTPV-MUZPBVMXSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]AMPA from homomeric recombinant GluA2 receptor (unknown origin)
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 419.49, ALogP 3.14, HBA 6, HBD 3, PSA 113.02, QED 0.58
Compound (SMILES): Cc1ccc(-c2nnn[nH]2)c(N[C@H]2CC[C@H]3CN[C@H](C(=O)O)C[C@H]3C2)c1
InChIKey: MRRMURLZHOSQNV-ZWUHOBOKSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]AMPA from homomeric recombinant GluA2 receptor (unknown origin)
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 356.43, ALogP 1.82, HBA 6, HBD 4, PSA 115.82, QED 0.66
Compound (SMILES): O=C(O)[C@@H]1C[C@H]2C[C@@H](Nc3cc(-c4ccccc4)ccc3-c3nnn[nH]3)CC[C@H]2CN1
InChIKey: SWOYJXFVUAFXFP-NYUBLWNDSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]AMPA from homomeric recombinant GluA2 receptor (unknown origin)
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 418.5, ALogP 3.18, HBA 6, HBD 4, PSA 115.82, QED 0.5
Compound (SMILES): Cl.O=C(O)[C@@H]1C[C@H]2C[C@@H](Oc3cc(-c4ccccc4Cl)ccc3-c3nnn[nH]3)CC[C@H]2CN1
InChIKey: XHNSHPIZOXRVRY-YDSLHZGRSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]AMPA from homomeric recombinant GluA2 receptor (unknown origin)
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 453.93, ALogP 3.8, HBA 6, HBD 3, PSA 113.02, QED 0.54
Compound (SMILES): Cl.O=C(O)[C@@H]1C[C@H]2C[C@@H](Oc3cc(-c4cccc(Cl)c4)ccc3-c3nnn[nH]3)CC[C@H]2CN1
InChIKey: HVPPBDRUBZSELE-OQKRBJEGSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]AMPA from homomeric recombinant GluA2 receptor (unknown origin)
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 453.93, ALogP 3.8, HBA 6, HBD 3, PSA 113.02, QED 0.54
Compound (SMILES): Cl.O=C(O)[C@@H]1C[C@H]2C[C@@H](Oc3cc(-c4ccc(Cl)cc4)ccc3-c3nnn[nH]3)CC[C@H]2CN1
InChIKey: JDXSLJYXTHPQQV-OQKRBJEGSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]AMPA from homomeric recombinant GluA2 receptor (unknown origin)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 453.93, ALogP 3.8, HBA 6, HBD 3, PSA 113.02, QED 0.54
Compound (SMILES): Cl.O=C(O)[C@@H]1C[C@H]2C[C@@H](Oc3cc(-c4nccs4)ccc3-c3nnn[nH]3)CC[C@H]2CN1
InChIKey: SKZBNTJACPTMFE-RQGFKOSSSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]AMPA from homomeric recombinant GluA2 receptor (unknown origin)
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 426.5, ALogP 2.6, HBA 8, HBD 3, PSA 125.91, QED 0.57
Compound (SMILES): Cl.O=C(O)[C@@H]1C[C@H]2C[C@@H](Oc3cc(-c4cccs4)ccc3-c3nnn[nH]3)CC[C@H]2CN1
InChIKey: GYQADMUBSVCLFN-SDHFGCOHSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]AMPA from homomeric recombinant GluA2 receptor (unknown origin)
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 425.51, ALogP 3.21, HBA 7, HBD 3, PSA 113.02, QED 0.58
Compound (SMILES): O=C(O)[C@@H]1C[C@H]2C[C@@H](Oc3cc(-c4cccnc4)ccc3-c3nnn[nH]3)CC[C@H]2CN1
InChIKey: QNGILCVBRNYGMS-ZMMAXQRCSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]AMPA from homomeric recombinant GluA2 receptor (unknown origin)
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 420.47, ALogP 2.54, HBA 7, HBD 3, PSA 125.91, QED 0.57
Compound (SMILES): CC(C)Oc1ccc(-c2nnn[nH]2)c(O[C@H]2CC[C@H]3CN[C@H](C(=O)O)C[C@H]3C2)c1.Cl
InChIKey: JABOTQZKAOSKOU-WXEIMFFXSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]AMPA from homomeric recombinant GluA2 receptor (unknown origin)
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 401.47, ALogP 2.26, HBA 7, HBD 3, PSA 122.25, QED 0.67
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)C1(c2cccs2)CCCCCC1
InChIKey: IIGOBGCDNPRZDU-INIZCTEOSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 333.5, ALogP 3.98, HBA 4, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2
InChIKey: LHTBYFHEOLPZFV-OZWAEMERSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 330.49, ALogP 4, HBA 2, HBD 0, PSA 26.3, QED 0.44
Compound (SMILES): O=C(O[C@H]1C[N+]2(Cc3ccccc3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1
InChIKey: QCUDPWGDINBVDR-RXFKJLCSSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 406.59, ALogP 5.57, HBA 2, HBD 0, PSA 26.3, QED 0.36
Compound (SMILES): O=C(O[C@H]1C[N+]2(Cc3ccc(F)c(F)c3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1
InChIKey: LDEZNTSKWRFAHD-NRFUFCHMSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 442.57, ALogP 5.84, HBA 2, HBD 0, PSA 26.3, QED 0.33
Compound (SMILES): COc1cccc(C[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)c1
InChIKey: VBESUWMOLJOGJN-JOMKWTIYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 436.62, ALogP 5.57, HBA 3, HBD 0, PSA 35.53, QED 0.33
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1
InChIKey: RAJJUUJWYSNNFB-MUZWYTLNSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist activity at M3 receptor in Dunkin-Hartley guinea pig trachea assessed as inhibition of methacholine-induced airway smooth muscle contraction after 1 to 4 hrs
Measurement: Kd = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 420.62, ALogP 5.61, HBA 2, HBD 0, PSA 26.3, QED 0.34
Compound (SMILES): Cc1ccc(CC[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)s1
InChIKey: RBDXMLYCZKSKHX-OKBRVIPFSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist activity at M3 receptor in Dunkin-Hartley guinea pig trachea assessed as inhibition of methacholine-induced airway smooth muscle contraction after 1 to 4 hrs
Measurement: Kd = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 440.67, ALogP 5.98, HBA 3, HBD 0, PSA 26.3, QED 0.31
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCc3cccc(Cl)c3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1
InChIKey: NANQYNXGFGPELV-SHCORVSCSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist activity at M3 receptor in Dunkin-Hartley guinea pig trachea assessed as inhibition of methacholine-induced airway smooth muscle contraction after 1 to 4 hrs
Measurement: Kd = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 455.06, ALogP 6.26, HBA 2, HBD 0, PSA 26.3, QED 0.29
Compound (SMILES): N#Cc1ccc(CC[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)cc1
InChIKey: VDTLYHQPNZLFMJ-XCCMJPSHSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 445.63, ALogP 5.48, HBA 3, HBD 0, PSA 50.09, QED 0.33
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1
InChIKey: ZQILZUIFOHLKHJ-JOMKWTIYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist activity at M3 receptor in Dunkin-Hartley guinea pig trachea assessed as inhibition of methacholine-induced airway smooth muscle contraction after 1 to 4 hrs
Measurement: Kd = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 436.62, ALogP 5.44, HBA 3, HBD 0, PSA 35.53, QED 0.32
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCOCc3ccccc3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1
InChIKey: OMFYQFNPSPKZFA-KGBLJUBMSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist activity at M3 receptor in Dunkin-Hartley guinea pig trachea assessed as inhibition of methacholine-induced airway smooth muscle contraction after 1 to 4 hrs
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 450.64, ALogP 5.58, HBA 3, HBD 0, PSA 35.53, QED 0.22
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1
InChIKey: AKFPOKNYHMXDIT-ROTRRZJSSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist activity at M3 receptor in Dunkin-Hartley guinea pig trachea assessed as inhibition of methacholine-induced airway smooth muscle contraction after 1 to 4 hrs
Measurement: Kd = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 450.64, ALogP 5.83, HBA 3, HBD 0, PSA 35.53, QED 0.22
Compound (SMILES): C[C@]12CC[C@]3(CN[C@@H](Cc4ccccc4)C(=O)O3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: OVBVPGFTBBLZOR-ZRXWQUTISA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54939
Assay: Inhibition of 17beta-HSD3 in rat testes microsomal fraction using [14C]-4-androstene-3,17-dione as substrate assessed as testosterone formation after 2 hrs by thin layer chromatography
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 449.64, ALogP 5.09, HBA 4, HBD 1, PSA 55.4, QED 0.64
Compound (SMILES): C[C@]12CC[C@@]3(C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)CN(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)O3
InChIKey: HDSBPWALSVPVOL-CYQIHANRSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54939
Assay: Inhibition of 17beta-HSD3 in rat testes microsomal fraction using [14C]-4-androstene-3,17-dione as substrate assessed as testosterone formation after 2 hrs by thin layer chromatography
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 539.76, ALogP 7.01, HBA 4, HBD 0, PSA 46.61, QED 0.39