lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(-c2cnccn2)cc1
InChIKey: MOPTUCBIIUBFAL-AREMUKBSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR-gamma1 LBD (176 to 477) transfected in african green monkey CV1 cells after 40 hrs by beta galactosidase-based luciferase reporter gene assay
Measurement: EC50 = 713.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 509.61, ALogP 5.35, HBA 5, HBD 2, PSA 101.41, QED 0.27
Compound (SMILES): CCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(-c2cncnc2)cc1
InChIKey: ITYBCMRFJIYOET-AREMUKBSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR-gamma1 LBD (176 to 477) transfected in african green monkey CV1 cells after 40 hrs by beta galactosidase-based luciferase reporter gene assay
Measurement: EC50 = 3095 nM (pChEMBL 5.510000228881836)
Descriptors: MW 509.61, ALogP 5.35, HBA 5, HBD 2, PSA 101.41, QED 0.27
Compound (SMILES): O=C(O)c1ccc(/C=C2\SC(=S)N(c3ccccc3)C2=O)cc1
InChIKey: CSANKXARFCLPQN-UVTDQMKNSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 341.41, ALogP 3.79, HBA 4, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): O=C(N[C@@H](C(=O)NO)c1ccccc1)c1ccc(C#Cc2ccccc2)cc1
InChIKey: KHJVWCHVQMYPRJ-OAQYLSRUSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli str. K-12 substr. MG1655 LpxC using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 20 mins prior to substrate addition measured after 20 mins by spectrophotometric analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 370.41, ALogP 3.06, HBA 3, HBD 3, PSA 78.43, QED 0.38
Compound (SMILES): O=C(N[C@@H](Cc1cnc[nH]1)C(=O)NO)c1ccc(C#Cc2ccccc2)cc1
InChIKey: VIRLRFHANVSLSV-IBGZPJMESA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: B5ATN6
Assay: Inhibition of Pseudomonas aeruginosa LpxC
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 374.4, ALogP 1.66, HBA 4, HBD 4, PSA 107.11, QED 0.31
Compound (SMILES): NC(=O)C[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO
InChIKey: BESWPDMDNROCMI-INIZCTEOSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: B5ATN6
Assay: Inhibition of Pseudomonas aeruginosa LpxC
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 351.36, ALogP 0.57, HBA 4, HBD 4, PSA 121.52, QED 0.36
Compound (SMILES): O=C(C[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO)NCCCO
InChIKey: LQSBYRNSENTMFE-IBGZPJMESA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: B5ATN6
Assay: Inhibition of Pseudomonas aeruginosa LpxC
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 409.44, ALogP 0.58, HBA 5, HBD 5, PSA 127.76, QED 0.19
Compound (SMILES): COCCNC(=O)C[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO
InChIKey: BLMLFZODNVBPBB-IBGZPJMESA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli str. K-12 substr. MG1655 LpxC using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 20 mins prior to substrate addition measured after 20 mins by spectrophotometric analysis
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 409.44, ALogP 0.84, HBA 5, HBD 4, PSA 116.76, QED 0.22
Compound (SMILES): C#CCNC(=O)C[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO
InChIKey: JLODPOWORIGMEU-IBGZPJMESA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli str. K-12 substr. MG1655 LpxC using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 20 mins prior to substrate addition measured after 20 mins by spectrophotometric analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 389.41, ALogP 0.83, HBA 4, HBD 4, PSA 107.53, QED 0.33
Compound (SMILES): O=C(NC1(C(=O)NO)CCC1)c1ccc(C#Cc2ccccc2)cc1
InChIKey: ORCDATBMTSTADG-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli str. K-12 substr. MG1655 LpxC using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 20 mins prior to substrate addition measured after 20 mins by spectrophotometric analysis
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 334.38, ALogP 2.24, HBA 3, HBD 3, PSA 78.43, QED 0.46
Compound (SMILES): O=C(NC1(C(=O)NO)CCCCC1)c1ccc(C#Cc2ccccc2)cc1
InChIKey: MLJGNYSSXMCOHV-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli str. K-12 substr. MG1655 LpxC using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 20 mins prior to substrate addition measured after 20 mins by spectrophotometric analysis
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 362.43, ALogP 3.02, HBA 3, HBD 3, PSA 78.43, QED 0.45
Compound (SMILES): O=C1CC(c2c[nH]c3ccccc23)C(=O)N1CCCCN1CC=C(c2c[nH]c3ccccc23)CC1
InChIKey: FTEOQXUJMLKLPR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in rat cerebral cortex after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 466.59, ALogP 5.06, HBA 3, HBD 2, PSA 72.2, QED 0.3
Compound (SMILES): O=C1CC(c2c[nH]c3ccccc23)C(=O)N1CCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1
InChIKey: HFZJXDJGOXFFIC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in rat cerebral cortex after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 74.4 nM (pChEMBL 7.130000114440918)
Descriptors: MW 501.03, ALogP 5.71, HBA 3, HBD 2, PSA 72.2, QED 0.25
Compound (SMILES): O=C1CC(c2c[nH]c3ccccc23)C(=O)N1CCCCN1CC=C(c2c[nH]c3ccc(Br)cc23)CC1
InChIKey: SYXAHSDAHIOHSU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in rat cerebral cortex after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 545.48, ALogP 5.82, HBA 3, HBD 2, PSA 72.2, QED 0.23
Compound (SMILES): O=C1CC(c2c[nH]c3ccccc23)C(=O)N1CCCCN1CC=C(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: PWLMLJPCCANAIW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in rat cerebral cortex after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 484.58, ALogP 5.2, HBA 3, HBD 2, PSA 72.2, QED 0.28
Compound (SMILES): COc1ccc2[nH]cc(C3=CCN(CCCCN4C(=O)CC(c5c[nH]c6ccccc56)C4=O)CC3)c2c1
InChIKey: BJSLTMZOPBWJOQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in rat cerebral cortex after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 46.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 496.61, ALogP 5.07, HBA 4, HBD 2, PSA 81.43, QED 0.26
Compound (SMILES): O=C1CC(c2c[nH]c3ccccc23)C(=O)N1CCCN1CC=C(c2c[nH]c3ccccc23)CC1
InChIKey: IIDNDTOKCQTSIB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in rat cerebral cortex after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 452.56, ALogP 4.67, HBA 3, HBD 2, PSA 72.2, QED 0.42
Compound (SMILES): O=C1CC(c2c[nH]c3ccccc23)C(=O)N1CCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1
InChIKey: PTIHTZQCANFJFK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in rat cerebral cortex after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 50.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 487, ALogP 5.32, HBA 3, HBD 2, PSA 72.2, QED 0.36
Compound (SMILES): O=C1CC(c2c[nH]c3ccccc23)C(=O)N1CCCN1CC=C(c2c[nH]c3ccc(Br)cc23)CC1
InChIKey: GWTGUGUODHYXIX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in rat cerebral cortex after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 531.45, ALogP 5.43, HBA 3, HBD 2, PSA 72.2, QED 0.33
Compound (SMILES): O=C1CC(c2c[nH]c3ccccc23)C(=O)N1CCCN1CC=C(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: TYGIQHOMNSXFGZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in rat cerebral cortex after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 470.55, ALogP 4.81, HBA 3, HBD 2, PSA 72.2, QED 0.4
Compound (SMILES): COc1ccc2[nH]cc(C3=CCN(CCCN4C(=O)CC(c5c[nH]c6ccccc56)C4=O)CC3)c2c1
InChIKey: NGVQUQHMWUFHBF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in rat cerebral cortex after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 482.58, ALogP 4.68, HBA 4, HBD 2, PSA 81.43, QED 0.37
Compound (SMILES): O=C1CC(c2c[nH]c3ccccc23)C(=O)N1CCN1CC=C(c2c[nH]c3ccccc23)CC1
InChIKey: JNDIPQMWQVTKNU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in rat cerebral cortex after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 438.53, ALogP 4.28, HBA 3, HBD 2, PSA 72.2, QED 0.46
Compound (SMILES): O=C1CC(c2c[nH]c3ccccc23)C(=O)N1CCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1
InChIKey: HKQDWPVZYBWIRG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in rat cerebral cortex after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 96.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 472.98, ALogP 4.93, HBA 3, HBD 2, PSA 72.2, QED 0.4
Compound (SMILES): O=C1CC(c2c[nH]c3ccccc23)C(=O)N1CCN1CC=C(c2c[nH]c3ccc(Br)cc23)CC1
InChIKey: ZGPROTVBDDFDQH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in rat cerebral cortex after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 673 nM (pChEMBL 6.170000076293945)
Descriptors: MW 517.43, ALogP 5.04, HBA 3, HBD 2, PSA 72.2, QED 0.36
Compound (SMILES): O=C1CC(c2c[nH]c3ccccc23)C(=O)N1CCN1CC=C(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: LMZJNRDTUYNHJX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in rat cerebral cortex after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 68.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 456.52, ALogP 4.42, HBA 3, HBD 2, PSA 72.2, QED 0.44
Compound (SMILES): COc1ccc2[nH]cc(C3=CCN(CCN4C(=O)CC(c5c[nH]c6ccccc56)C4=O)CC3)c2c1
InChIKey: MDLSLMVDULSCJQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in rat cerebral cortex after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 783.5 nM (pChEMBL 6.110000133514404)
Descriptors: MW 468.56, ALogP 4.29, HBA 4, HBD 2, PSA 81.43, QED 0.41
Compound (SMILES): O=C1CC(c2c[nH]c3ccccc23)C(=O)N1CCCCN1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: XJQPNPADHSWJAS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in rat cerebral cortex after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 468.6, ALogP 5.15, HBA 3, HBD 2, PSA 72.2, QED 0.29
Compound (SMILES): O=C1CC(c2c[nH]c3ccccc23)C(=O)N1CCCCN1CCC(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: MGSKAXDKJKXHKT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from human 5-HT2A receptor expressed in rat cortex tissue incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 486.59, ALogP 5.29, HBA 3, HBD 2, PSA 72.2, QED 0.28
Compound (SMILES): COc1ccc2[nH]cc(C3CCN(CCCCN4C(=O)CC(c5c[nH]c6ccccc56)C4=O)CC3)c2c1
InChIKey: WWVWWIXBKONYMX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from human 5-HT2A receptor expressed in rat cortex tissue incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 498.63, ALogP 5.16, HBA 4, HBD 2, PSA 81.43, QED 0.26
Compound (SMILES): O=C1CC(c2c[nH]c3ccccc23)C(=O)N1CCCN1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: ZRCBHBBXCWMGGD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in rat cerebral cortex after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 454.57, ALogP 4.76, HBA 3, HBD 2, PSA 72.2, QED 0.41
Compound (SMILES): Cc1nc2n(c1C(=O)CN1CCN(c3ccc(F)cn3)CC1)CCCC2
InChIKey: GIBCQZOKZTXHKX-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse FLAG-tagged FATP1-mediated [1-14C] oleic acid conversion to [1-14C] oleoyl-CoA after 20 mins by scintillation counting analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 357.43, ALogP 2.07, HBA 6, HBD 0, PSA 54.26, QED 0.78
Compound (SMILES): O=C(CN1CCN(c2ccc(F)cn2)CC1)c1cnc2n1CCCC2
InChIKey: HPMOUNYYDIRJEL-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse FLAG-tagged FATP1-mediated [1-14C] oleic acid conversion to [1-14C] oleoyl-CoA after 20 mins by scintillation counting analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 343.41, ALogP 1.76, HBA 6, HBD 0, PSA 54.26, QED 0.79
Compound (SMILES): O=C(CN1CCN(c2ccc(F)cn2)CC1)c1coc2ccccc12
InChIKey: IJEADCAIHLCHII-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse FLAG-tagged FATP1-mediated [1-14C] oleic acid conversion to [1-14C] oleoyl-CoA after 20 mins by scintillation counting analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 339.37, ALogP 2.97, HBA 5, HBD 0, PSA 49.58, QED 0.68
Compound (SMILES): O=C(CN1CCN(c2ccc(F)cn2)CC1)c1c[nH]c2ccccc12
InChIKey: YTPAUOLXBLRDNL-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse FLAG-tagged FATP1-mediated [1-14C] oleic acid conversion to [1-14C] oleoyl-CoA after 20 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.39, ALogP 2.71, HBA 4, HBD 1, PSA 52.23, QED 0.74
Compound (SMILES): O=C(CN1CCN(c2ccc(F)cn2)CC1)c1cnn2ccccc12
InChIKey: SHXRSSWYCNXYBM-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse FLAG-tagged FATP1-mediated [1-14C] oleic acid conversion to [1-14C] oleoyl-CoA after 20 mins by scintillation counting analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 339.37, ALogP 1.87, HBA 6, HBD 0, PSA 53.74, QED 0.68
Compound (SMILES): O=C(CN1CCN(c2ccc(F)cn2)CC1)c1ncc2ccccn12
InChIKey: JJKPYHMBROEASO-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse FLAG-tagged FATP1-mediated [1-14C] oleic acid conversion to [1-14C] oleoyl-CoA after 20 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.37, ALogP 1.87, HBA 6, HBD 0, PSA 53.74, QED 0.68
Compound (SMILES): O=C(CN1CCN(c2ccc(F)cn2)CC1)c1n[nH]c2ccccc12
InChIKey: XEANZBDDEUWZMV-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse FLAG-tagged FATP1-mediated [1-14C] oleic acid conversion to [1-14C] oleoyl-CoA after 20 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.37, ALogP 2.1, HBA 5, HBD 1, PSA 65.12, QED 0.74
Compound (SMILES): O=C(CN1CCN(c2ccc(F)cn2)CC1)c1cnc2ccccn12
InChIKey: XFXMJZLHNHVOOL-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse FLAG-tagged FATP1-mediated [1-14C] oleic acid conversion to [1-14C] oleoyl-CoA after 20 mins by scintillation counting analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 339.37, ALogP 1.87, HBA 6, HBD 0, PSA 53.74, QED 0.68
Compound (SMILES): CCN(C(=O)CN1CCN(c2ccc(F)cn2)CC1)c1nc2c(s1)CCCC2
InChIKey: YFKBDPYOEYCPFX-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse FLAG-tagged FATP1-mediated [1-14C] oleic acid conversion to [1-14C] oleoyl-CoA after 20 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.53, ALogP 2.73, HBA 6, HBD 0, PSA 52.57, QED 0.77
Compound (SMILES): Cc1nc2ccccn2c1C(=O)CN1CCN(c2ccc(F)cn2)CC1
InChIKey: ZGLMIQGBDRQCKA-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse FLAG-tagged FATP1-mediated [1-14C] oleic acid conversion to [1-14C] oleoyl-CoA after 20 mins by scintillation counting analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 353.4, ALogP 2.18, HBA 6, HBD 0, PSA 53.74, QED 0.67
Compound (SMILES): CN(C(=O)CN1CCN(c2ccc(F)cn2)CC1)c1nc2c(s1)CCCC2
InChIKey: ABIWKFCTLVJCKN-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse FLAG-tagged FATP1-mediated [1-14C] oleic acid conversion to [1-14C] oleoyl-CoA after 20 mins by scintillation counting analysis
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 389.5, ALogP 2.34, HBA 6, HBD 0, PSA 52.57, QED 0.8
Compound (SMILES): O=C(CN1CCN(c2ccc(F)cn2)CC1)Nc1nc2c(s1)CCCC2
InChIKey: ORQHHLPTMSGMQT-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse FLAG-tagged FATP1-mediated [1-14C] oleic acid conversion to [1-14C] oleoyl-CoA after 20 mins by scintillation counting analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 375.47, ALogP 2.32, HBA 6, HBD 1, PSA 61.36, QED 0.89
Compound (SMILES): O=C(CN1CCN(c2ccc(F)cn2)CC1)Nc1nc2c(o1)CCCC2
InChIKey: DOMJSSFQACRFCR-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse FLAG-tagged FATP1-mediated [1-14C] oleic acid conversion to [1-14C] oleoyl-CoA after 20 mins by scintillation counting analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 359.41, ALogP 1.85, HBA 6, HBD 1, PSA 74.5, QED 0.9
Compound (SMILES): O=C(CN1CCN(c2nccs2)CC1)Nc1nc2c(s1)CCCC2
InChIKey: ZDTGFZLFPOZTDP-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse FLAG-tagged FATP1-mediated [1-14C] oleic acid conversion to [1-14C] oleoyl-CoA after 20 mins by scintillation counting analysis
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 363.51, ALogP 2.24, HBA 7, HBD 1, PSA 61.36, QED 0.9
Compound (SMILES): O=C(/C=C/c1cccc(Cl)c1)c1ccccc1
InChIKey: XBFMSIZYORSEPA-MDZDMXLPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline by fluorometric method
Measurement: IC50 = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 242.71, ALogP 4.24, HBA 1, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): COC(=S)NC[C@H]1CN(c2ccc(N3CCNN(C(=O)CO)CC3)c(F)c2)C(=O)O1
InChIKey: CVDJQEZVCYECCM-ZDUSSCGKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 assessed as terfenadine hydroxylation after 20 mins by LC/MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 441.49, ALogP -0.18, HBA 8, HBD 3, PSA 106.61, QED 0.54
Compound (SMILES): COC(=S)NC[C@H]1CN(c2cc(F)c(N3CCNN(C(=O)CO)CC3)c(F)c2)C(=O)O1
InChIKey: RWLTWYHWMURBOO-LBPRGKRZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 assessed as terfenadine hydroxylation after 20 mins by LC/MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 459.48, ALogP -0.04, HBA 8, HBD 3, PSA 106.61, QED 0.52
Compound (SMILES): CN(C)/C=C/C(=O)c1sc(Nc2ccc(S(N)(=O)=O)cc2)nc1N
InChIKey: CNWJWVMDLQKIJB-BQYQJAHWSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.46, ALogP 1.37, HBA 8, HBD 3, PSA 131.41, QED 0.52
Compound (SMILES): COC(=O)c1ccccc1C(=O)c1sc(Nc2ccc(S(N)(=O)=O)cc2)nc1N
InChIKey: NVCZLYKGUXMPFX-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 432.48, ALogP 2.13, HBA 9, HBD 3, PSA 154.47, QED 0.4
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)c1ccc2ccccc2c1
InChIKey: SUFGPCLKXWRBHX-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 424.51, ALogP 3.5, HBA 7, HBD 3, PSA 128.17, QED 0.42
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: XZLFNVTXAMWNAA-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 510.44, ALogP 4.38, HBA 7, HBD 3, PSA 128.17, QED 0.35
Compound (SMILES): COc1ccc(C(=O)c2sc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)cc1
InChIKey: MAZWTJAWJKKDKQ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 404.47, ALogP 2.36, HBA 8, HBD 3, PSA 137.4, QED 0.54
Compound (SMILES): O=C(NC1(C(=O)NO)CCOCC1)c1ccc(C#Cc2ccccc2)cc1
InChIKey: CZSUTYSZVDVZFM-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli str. K-12 substr. MG1655 LpxC using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 20 mins prior to substrate addition measured after 20 mins by spectrophotometric analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 364.4, ALogP 1.87, HBA 4, HBD 3, PSA 87.66, QED 0.44
Compound (SMILES): O=C(NC1(C(=O)NO)CCSCC1)c1ccc(C#Cc2ccccc2)cc1
InChIKey: AIMYNBNIDSMADG-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli str. K-12 substr. MG1655 LpxC using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 20 mins prior to substrate addition measured after 20 mins by spectrophotometric analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 380.47, ALogP 2.59, HBA 4, HBD 3, PSA 78.43, QED 0.43
Compound (SMILES): O=C(NC1(C(=O)NO)CCS(=O)(=O)CC1)c1ccc(C#Cc2ccccc2)cc1
InChIKey: LCWQCPFRCGRQFJ-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli str. K-12 substr. MG1655 LpxC using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 20 mins prior to substrate addition measured after 20 mins by spectrophotometric analysis
Measurement: IC50 < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 412.47, ALogP 1.27, HBA 5, HBD 3, PSA 112.57, QED 0.4
Compound (SMILES): O=C(NC1(C(=O)NO)CCNCC1)c1ccc(C#Cc2ccccc2)cc1
InChIKey: ITCQSQJQQJUQMX-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli str. K-12 substr. MG1655 LpxC using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 20 mins prior to substrate addition measured after 20 mins by spectrophotometric analysis
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 363.42, ALogP 1.44, HBA 4, HBD 4, PSA 90.46, QED 0.38
Compound (SMILES): O=C(NC1(C(=O)NO)CCN(Cc2ccccc2)CC1)c1ccc(C#Cc2ccccc2)cc1
InChIKey: DFDIUZIKVQMPKA-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli str. K-12 substr. MG1655 LpxC using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 20 mins prior to substrate addition measured after 20 mins by spectrophotometric analysis
Measurement: IC50 = 3434 nM (pChEMBL 5.460000038146973)
Descriptors: MW 453.54, ALogP 3.36, HBA 4, HBD 3, PSA 81.67, QED 0.31
Compound (SMILES): C[C@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO
InChIKey: FQYBTYFKOHPWQT-JTSKRJEESA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli str. K-12 substr. MG1655 LpxC using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 20 mins prior to substrate addition measured after 20 mins by spectrophotometric analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 437.5, ALogP 0.9, HBA 6, HBD 4, PSA 111.13, QED 0.3
Compound (SMILES): C[C@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO
InChIKey: SFYISUPIFOZKLQ-GUYCJALGSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli str. K-12 substr. MG1655 LpxC using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 20 mins prior to substrate addition measured after 20 mins by spectrophotometric analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 338.36, ALogP 1.07, HBA 4, HBD 4, PSA 98.66, QED 0.38
Compound (SMILES): O=C(CNC(=O)c1ccc(C#Cc2ccccc2)cc1)NO
InChIKey: CMJSTQSIOWMVCT-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli str. K-12 substr. MG1655 LpxC using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 20 mins prior to substrate addition measured after 20 mins by spectrophotometric analysis
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 294.31, ALogP 1.32, HBA 3, HBD 3, PSA 78.43, QED 0.45
Compound (SMILES): CC(NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO
InChIKey: FAEOGLUWPYBICG-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli str. K-12 substr. MG1655 LpxC using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 20 mins prior to substrate addition measured after 20 mins by spectrophotometric analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 308.34, ALogP 1.71, HBA 3, HBD 3, PSA 78.43, QED 0.46
Compound (SMILES): CC(C)(NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO
InChIKey: JZMXLAMQTYLHKD-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli str. K-12 substr. MG1655 LpxC using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 20 mins prior to substrate addition measured after 20 mins by spectrophotometric analysis
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 322.36, ALogP 2.1, HBA 3, HBD 3, PSA 78.43, QED 0.46
Compound (SMILES): CC(C)C(NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO
InChIKey: ZBZLOHPXIWQAKZ-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli str. K-12 substr. MG1655 LpxC using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 20 mins prior to substrate addition measured after 20 mins by spectrophotometric analysis
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 336.39, ALogP 2.35, HBA 3, HBD 3, PSA 78.43, QED 0.46
Compound (SMILES): O=C(N[C@@H](CO)C(=O)NO)c1ccc(C#Cc2ccccc2)cc1
InChIKey: GFKJCYLGQALKSG-INIZCTEOSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli str. K-12 substr. MG1655 LpxC using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 20 mins prior to substrate addition measured after 20 mins by spectrophotometric analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 324.34, ALogP 0.68, HBA 4, HBD 4, PSA 98.66, QED 0.38
Compound (SMILES): O=C(N[C@H](CO)C(=O)NO)c1ccc(C#Cc2ccccc2)cc1
InChIKey: GFKJCYLGQALKSG-MRXNPFEDSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli str. K-12 substr. MG1655 LpxC using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 20 mins prior to substrate addition measured after 20 mins by spectrophotometric analysis
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 324.34, ALogP 0.68, HBA 4, HBD 4, PSA 98.66, QED 0.38
Compound (SMILES): NC[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO
InChIKey: DAUPXPHTYGUEQU-INIZCTEOSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli str. K-12 substr. MG1655 LpxC using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 20 mins prior to substrate addition measured after 20 mins by spectrophotometric analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 323.35, ALogP 0.65, HBA 4, HBD 4, PSA 104.45, QED 0.38
Compound (SMILES): CSC[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO
InChIKey: NWSLEANMQXXLAC-KRWDZBQOSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli str. K-12 substr. MG1655 LpxC using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 20 mins prior to substrate addition measured after 20 mins by spectrophotometric analysis
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 354.43, ALogP 2.05, HBA 4, HBD 3, PSA 78.43, QED 0.44
Compound (SMILES): CS(=O)(=O)C[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO
InChIKey: YLCRBTZFEVWZPL-KRWDZBQOSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli str. K-12 substr. MG1655 LpxC using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 20 mins prior to substrate addition measured after 20 mins by spectrophotometric analysis
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 386.43, ALogP 0.73, HBA 5, HBD 3, PSA 112.57, QED 0.4
Compound (SMILES): O=C(N[C@H](C(=O)NO)c1ccccc1)c1ccc(C#Cc2ccccc2)cc1
InChIKey: KHJVWCHVQMYPRJ-NRFANRHFSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli str. K-12 substr. MG1655 LpxC using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 20 mins prior to substrate addition measured after 20 mins by spectrophotometric analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 370.41, ALogP 3.06, HBA 3, HBD 3, PSA 78.43, QED 0.38
Compound (SMILES): CCc1[nH]c2c([N+](=O)[O-])cc3cn[nH]c3c2c1-c1ccccc1
InChIKey: IEFSYAIPOMVBKO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human full length Pim-3 using RSRHSSYPAGT as substrate assessed as residual activity after 30 mins in presence of [gamma-33P]ATP
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 306.32, ALogP 4.18, HBA 3, HBD 2, PSA 87.61, QED 0.44
Compound (SMILES): CCCc1c[nH]c2c([N+](=O)[O-])cc3cn[nH]c3c12
InChIKey: BPAKNMGGDYICAU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human full length Pim-3 using RSRHSSYPAGT as substrate assessed as residual activity after 30 mins in presence of [gamma-33P]ATP
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 244.25, ALogP 2.9, HBA 3, HBD 2, PSA 87.61, QED 0.55
Compound (SMILES): CCCc1c(C(=O)OC)[nH]c2c([N+](=O)[O-])cc3cn[nH]c3c12
InChIKey: BYRDVYHBGFNSSU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human full length Pim-3 using RSRHSSYPAGT as substrate assessed as residual activity after 30 mins in presence of [gamma-33P]ATP
Measurement: IC50 = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 302.29, ALogP 2.69, HBA 5, HBD 2, PSA 113.91, QED 0.44
Compound (SMILES): O=[N+]([O-])c1cc2cn[nH]c2c2c(-c3ccccc3)c[nH]c12
InChIKey: IMXNSLXJEYDPGL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human full length Pim-3 using RSRHSSYPAGT as substrate assessed as residual activity after 30 mins in presence of [gamma-33P]ATP
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 278.27, ALogP 3.62, HBA 3, HBD 2, PSA 87.61, QED 0.43
Compound (SMILES): Nc1cc2cn[nH]c2c2cc[nH]c12
InChIKey: JVWTTWRBGWZCTC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human full length Pim-3 using RSRHSSYPAGT as substrate assessed as residual activity after 30 mins in presence of [gamma-33P]ATP
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 172.19, ALogP 1.63, HBA 2, HBD 3, PSA 70.49, QED 0.45
Compound (SMILES): C[Si](C)(C)c1cc2c([nH]1)c([N+](=O)[O-])cc1cn[nH]c12
InChIKey: OUTGXHNGPAUQHP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human full length Pim-3 using RSRHSSYPAGT as substrate assessed as residual activity after 30 mins in presence of [gamma-33P]ATP
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 274.36
Compound (SMILES): O=C(Nc1cccnc1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1
InChIKey: KWQYOYGXHUDXPO-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR expressed in CHO cells assessed as increase in intracellular calcium level after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 444.58, ALogP 4.47, HBA 4, HBD 1, PSA 57.7, QED 0.53
Compound (SMILES): Cc1cc(C)nc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1
InChIKey: SSTREIOZVCJNEN-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR expressed in CHO cells assessed as increase in intracellular calcium level after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 472.63, ALogP 5.09, HBA 4, HBD 1, PSA 57.7, QED 0.47
Compound (SMILES): O=C(Nc1cnccn1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1
InChIKey: BYQUSZHLGHLHGK-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR expressed in CHO cells assessed as increase in intracellular calcium level after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 445.57, ALogP 3.86, HBA 5, HBD 1, PSA 70.59, QED 0.54
Compound (SMILES): COc1cc(C)nc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)n1
InChIKey: KLPWRARQXSFKDK-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR expressed in CHO cells assessed as increase in intracellular calcium level after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 489.62, ALogP 4.18, HBA 6, HBD 1, PSA 79.82, QED 0.46
Compound (SMILES): O=C(Nc1nccc(-c2nccs2)n1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1
InChIKey: ORUOLRHRKNXXRV-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR expressed in CHO cells assessed as increase in intracellular calcium level after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 528.68, ALogP 4.99, HBA 7, HBD 1, PSA 83.48, QED 0.31
Compound (SMILES): O=C(Nc1nccs1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1
InChIKey: VXFDNCZLWBUTPK-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR expressed in CHO cells assessed as increase in intracellular calcium level after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 450.61, ALogP 4.53, HBA 5, HBD 1, PSA 57.7, QED 0.52
Compound (SMILES): Cc1cc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)no1
InChIKey: SOBOOXUVZQHWOO-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR expressed in CHO cells assessed as increase in intracellular calcium level after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 448.57, ALogP 4.37, HBA 5, HBD 1, PSA 70.84, QED 0.53
Compound (SMILES): Cc1noc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1C
InChIKey: QCHQGRNMDPXWFW-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR expressed in CHO cells assessed as increase in intracellular calcium level after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 462.59, ALogP 4.68, HBA 5, HBD 1, PSA 70.84, QED 0.5
Compound (SMILES): COC(=O)c1sccc1NC(=O)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1
InChIKey: SOPDDXGZGRDZAS-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR expressed in CHO cells assessed as increase in intracellular calcium level after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 507.66, ALogP 4.92, HBA 6, HBD 1, PSA 71.11, QED 0.39
Compound (SMILES): O=C(Nc1nc2ccccc2s1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1
InChIKey: GCEKXNZJEPZBBC-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR expressed in CHO cells assessed as increase in intracellular calcium level after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 500.67, ALogP 5.68, HBA 5, HBD 1, PSA 57.7, QED 0.32
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1
InChIKey: MCVGAZGWMPVBGX-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR expressed in CHO cells assessed as increase in intracellular calcium level after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 483.62, ALogP 4.95, HBA 4, HBD 2, PSA 73.49, QED 0.35
Compound (SMILES): Cn1c(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)nc2ccccc21
InChIKey: FSQOBTYKZNGUPP-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR expressed in CHO cells assessed as increase in intracellular calcium level after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 497.64, ALogP 4.96, HBA 5, HBD 1, PSA 62.63, QED 0.36
Compound (SMILES): O=C(Nc1nc2ccccc2n1Cc1ccccc1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1
InChIKey: AADMBJQKWWIIBC-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR expressed in CHO cells assessed as increase in intracellular calcium level after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 573.74, ALogP 6.47, HBA 5, HBD 1, PSA 62.63, QED 0.2
Compound (SMILES): O=C(Nc1nc2cc(Cl)ccc2o1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1
InChIKey: QQCSAJRNBXVHFE-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR expressed in CHO cells assessed as increase in intracellular calcium level after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 519.05, ALogP 5.87, HBA 5, HBD 1, PSA 70.84, QED 0.3
Compound (SMILES): O=C(Nc1nc2c(Cl)cccc2s1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1
InChIKey: SBRNTRWUMVKRJA-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR expressed in CHO cells assessed as increase in intracellular calcium level after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 535.11, ALogP 6.34, HBA 5, HBD 1, PSA 57.7, QED 0.27
Compound (SMILES): COc1cccc2sc(NC(=O)N(CCC(c3ccccc3)c3ccccc3)CCN3CCOCC3)nc12
InChIKey: CIIJGMNXBMHIFX-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR expressed in CHO cells assessed as increase in intracellular calcium level after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 530.69, ALogP 5.69, HBA 6, HBD 1, PSA 66.93, QED 0.29
Compound (SMILES): Cc1cccc2sc(NC(=O)N(CCC(c3ccccc3)c3ccccc3)CCN3CCOCC3)nc12
InChIKey: XUCCLIRSYCGFRB-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR expressed in CHO cells assessed as increase in intracellular calcium level after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 514.7, ALogP 5.99, HBA 5, HBD 1, PSA 57.7, QED 0.3
Compound (SMILES): CS(=O)(=O)Nc1ccc2sc(NC(=O)N(CCC(c3ccccc3)c3ccccc3)CCN3CCOCC3)nc2c1
InChIKey: WIVGEPBMNUBYFN-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR expressed in CHO cells assessed as increase in intracellular calcium level after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 593.78, ALogP 5.06, HBA 7, HBD 2, PSA 103.87, QED 0.25
Compound (SMILES): COc1ccc2nc(NC(=O)N(CCC(c3ccccc3)c3ccccc3)CCN3CCOCC3)sc2c1
InChIKey: SNQLYBYKPJDMFL-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR expressed in CHO cells assessed as increase in intracellular calcium level after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 530.69, ALogP 5.69, HBA 6, HBD 1, PSA 66.93, QED 0.29
Compound (SMILES): O=C(Nc1nc2ccc(OC(F)(F)F)cc2s1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1
InChIKey: XAWRUXJWRYIPJC-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR expressed in CHO cells assessed as increase in intracellular calcium level after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 584.66, ALogP 6.58, HBA 6, HBD 1, PSA 66.93, QED 0.23
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1
InChIKey: RZJOMVBTCBDARA-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR expressed in CHO cells assessed as increase in intracellular calcium level after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 535.11, ALogP 6.34, HBA 5, HBD 1, PSA 57.7, QED 0.27
Compound (SMILES): O=C(Nc1nc2ccc(CO)cc2s1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1
InChIKey: JNYDHUIRDZZOOJ-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR expressed in CHO cells assessed as increase in intracellular calcium level after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 530.69, ALogP 5.18, HBA 6, HBD 2, PSA 77.93, QED 0.3
Compound (SMILES): CS(=O)(=O)Nc1ccc2nc(NC(=O)N(CCC(c3ccccc3)c3ccccc3)CCN3CCOCC3)sc2c1
InChIKey: XOQVPQVLCRKAHN-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR expressed in CHO cells assessed as increase in intracellular calcium level after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 593.78, ALogP 5.06, HBA 7, HBD 2, PSA 103.87, QED 0.25