lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CC(c2c[nH]c3ccccc23)C(=O)N1CCN1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: XTLXHNSZJUTART-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes after 20 mins
Measurement: Ki = 364.4 nM (pChEMBL 6.440000057220459)
Descriptors: MW 440.55, ALogP 4.37, HBA 3, HBD 2, PSA 72.2, QED 0.45
Compound (SMILES): O=C1CC(c2c[nH]c3ccccc23)C(=O)N1CCN1CCC(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: XKHPZYLJQATCTJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 1146 nM (pChEMBL 5.940000057220459)
Descriptors: MW 458.54, ALogP 4.51, HBA 3, HBD 2, PSA 72.2, QED 0.43
Compound (SMILES): COc1ccc2[nH]cc(C3CCN(CCN4C(=O)CC(c5c[nH]c6ccccc56)C4=O)CC3)c2c1
InChIKey: BXVCTXVNWWPOKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes after 20 mins
Measurement: Ki = 351.7 nM (pChEMBL 6.449999809265137)
Descriptors: MW 470.57, ALogP 4.38, HBA 4, HBD 2, PSA 81.43, QED 0.41
Compound (SMILES): C=CCN(C)CCCC1=C2CC[C@H]([C@H](C)CCCC(C)C)[C@@]2(C)CCC1
InChIKey: YSLAAIXQSARYGU-GZGNHOFSSA-N
Target: Cycloartenol synthase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P38605
Assay: Inhibition of Arabidopsis thaliana cycloartenol synthase expressed in Saccharomyces cerevisiae SMY8[pSM60.21] using [14C]-(3S)-2,3-oxidosqualene as substrate
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 359.64, ALogP 7.24, HBA 1, HBD 0, PSA 3.24, QED 0.35
Compound (SMILES): CNCCCC1=C2CC[C@H]([C@H](C)CCCC(C)C)[C@@]2(C)CCC1
InChIKey: KGRJBTJFGAOBRY-SYYKKAFVSA-N
Target: Cycloartenol synthase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P38605
Assay: Inhibition of Arabidopsis thaliana cycloartenol synthase expressed in Saccharomyces cerevisiae SMY8[pSM60.21] using [14C]-(3S)-2,3-oxidosqualene as substrate
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 319.58, ALogP 6.35, HBA 1, HBD 1, PSA 12.03, QED 0.39
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CCC2=C(CCCN(C)C)CCC[C@@]21C
InChIKey: MYWUKPIEIKSJKB-KJXAQDMKSA-N
Target: Cycloartenol synthase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P38605
Assay: Inhibition of Arabidopsis thaliana cycloartenol synthase expressed in Saccharomyces cerevisiae SMY8[pSM60.21] using [14C]-(3S)-2,3-oxidosqualene as substrate
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 333.6, ALogP 6.69, HBA 1, HBD 0, PSA 3.24, QED 0.42
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CCC2=C(CCCN3CCCCC3)CCC[C@@]21C
InChIKey: XNENHSJMFMMYLB-QIGHUWCUSA-N
Target: Cycloartenol synthase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P38605
Assay: Inhibition of Arabidopsis thaliana cycloartenol synthase expressed in Saccharomyces cerevisiae SMY8[pSM60.21] using [14C]-(3S)-2,3-oxidosqualene as substrate
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 373.67, ALogP 7.61, HBA 1, HBD 0, PSA 3.24, QED 0.38
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CCC2=C(CCC[n+]3ccccc3)CCC[C@@]21C.[Br-]
InChIKey: MOOOPJGXQHTKAZ-IGFOVWFVSA-M
Target: Cycloartenol synthase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P38605
Assay: Inhibition of Arabidopsis thaliana cycloartenol synthase expressed in Saccharomyces cerevisiae SMY8[pSM60.21] using [14C]-(3S)-2,3-oxidosqualene as substrate
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 368.63, ALogP 7.11, HBA 0, HBD 0, PSA 3.88, QED 0.32
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CCC2=C(CCC[N+](C)(C)[O-])CCC[C@@]21C
InChIKey: AAPCFZNITYDUBV-KJXAQDMKSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: Q96WJ0
Assay: Inhibition of Pneumocystis carinii lanosterol synthase expressed in Saccharomyces cerevisiae SMY8[pBJ4.21] using [14C]-(3S)-2,3-oxidosqualene as substrate
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 349.6, ALogP 6.7, HBA 1, HBD 0, PSA 23.06, QED 0.26
Compound (SMILES): Cc1ccc(-c2cc3nnnc(N4CCOCC4)c3[se]2)cc1
InChIKey: BXUSRQZSJPDNMV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2
Measurement: IC50 = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 359.29
Compound (SMILES): Cc1ccc(-c2cc3nnnc(Cl)c3[se]2)cc1
InChIKey: OMNLVSNTHLZXKX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 308.63
Compound (SMILES): Clc1ccc(-c2cc3nnnc(Cl)c3[se]2)cc1
InChIKey: CDLXZDZPYKNADH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 329.05
Compound (SMILES): CSc1nc2nnnc(Cl)c2s1
InChIKey: UWBNZUDGKXMEDX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2
Measurement: IC50 = 45200 nM (pChEMBL 4.340000152587891)
Descriptors: MW 218.69, ALogP 1.86, HBA 6, HBD 0, PSA 51.56, QED 0.68
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), 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 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), 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 = 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), 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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 409.44, ALogP 0.58, HBA 5, HBD 5, PSA 127.76, QED 0.19
Compound (SMILES): O=C1CC(c2c[nH]c3ccccc23)C(=O)N1CCCCN1CC=C(c2c[nH]c3ccccc23)CC1
InChIKey: FTEOQXUJMLKLPR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes after 20 mins
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes after 20 mins
Measurement: Ki = 68.7 nM (pChEMBL 7.159999847412109)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes after 20 mins
Measurement: Ki = 59.1 nM (pChEMBL 7.230000019073486)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes after 20 mins
Measurement: Ki = 17.6 nM (pChEMBL 7.75)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes after 20 mins
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes after 20 mins
Measurement: Ki = 161.4 nM (pChEMBL 6.789999961853027)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes after 20 mins
Measurement: Ki = 285.2 nM (pChEMBL 6.539999961853027)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes after 20 mins
Measurement: Ki = 110.8 nM (pChEMBL 6.960000038146973)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes after 20 mins
Measurement: Ki = 106.3 nM (pChEMBL 6.96999979019165)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes after 20 mins
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes after 20 mins
Measurement: Ki = 249.5 nM (pChEMBL 6.599999904632568)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes after 20 mins
Measurement: Ki = 406 nM (pChEMBL 6.389999866485596)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes after 20 mins
Measurement: Ki = 323.8 nM (pChEMBL 6.489999771118164)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes after 20 mins
Measurement: Ki = 371.7 nM (pChEMBL 6.429999828338623)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes after 20 mins
Measurement: Ki = 1740.4 nM (pChEMBL 5.760000228881836)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes after 20 mins
Measurement: Ki = 15.7 nM (pChEMBL 7.800000190734863)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5CT from human 5HT7 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5CT from human 5HT7 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 345 nM (pChEMBL 6.460000038146973)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes after 20 mins
Measurement: Ki = 68.5 nM (pChEMBL 7.159999847412109)
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), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human FLAG-tagged FATP1-mediated [1-14C] oleic acid conversion to [1-14C] oleoyl-CoA after 20 mins by scintillation counting analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
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), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human FLAG-tagged FATP1-mediated [1-14C] oleic acid conversion to [1-14C] oleoyl-CoA after 20 mins by scintillation counting analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
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), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human FLAG-tagged FATP1-mediated [1-14C] oleic acid conversion to [1-14C] oleoyl-CoA after 20 mins by scintillation counting analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
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), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human FLAG-tagged FATP1-mediated [1-14C] oleic acid conversion to [1-14C] oleoyl-CoA after 20 mins by scintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
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), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human FLAG-tagged FATP1-mediated [1-14C] oleic acid conversion to [1-14C] oleoyl-CoA after 20 mins by scintillation counting analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
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), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human FLAG-tagged FATP1-mediated [1-14C] oleic acid conversion to [1-14C] oleoyl-CoA after 20 mins by scintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
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), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human FLAG-tagged FATP1-mediated [1-14C] oleic acid conversion to [1-14C] oleoyl-CoA after 20 mins by scintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
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), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human FLAG-tagged FATP1-mediated [1-14C] oleic acid conversion to [1-14C] oleoyl-CoA after 20 mins by scintillation counting analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
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), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human FLAG-tagged FATP1-mediated [1-14C] oleic acid conversion to [1-14C] oleoyl-CoA after 20 mins by scintillation counting analysis
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
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), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human FLAG-tagged FATP1-mediated [1-14C] oleic acid conversion to [1-14C] oleoyl-CoA after 20 mins by scintillation counting analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
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), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human FLAG-tagged FATP1-mediated [1-14C] oleic acid conversion to [1-14C] oleoyl-CoA after 20 mins by scintillation counting analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
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), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human FLAG-tagged FATP1-mediated [1-14C] oleic acid conversion to [1-14C] oleoyl-CoA after 20 mins by scintillation counting analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
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), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human FLAG-tagged FATP1-mediated [1-14C] oleic acid conversion to [1-14C] oleoyl-CoA after 20 mins by scintillation counting analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
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), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human FLAG-tagged FATP1-mediated [1-14C] oleic acid conversion to [1-14C] oleoyl-CoA after 20 mins by scintillation counting analysis
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 363.51, ALogP 2.24, HBA 7, HBD 1, PSA 61.36, QED 0.9
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 assessed as dextromethorphan O-demethylation 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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 assessed as dextromethorphan O-demethylation 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): 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 LpxC
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 437.5, ALogP 0.9, HBA 6, HBD 4, PSA 111.13, QED 0.3
Compound (SMILES): CCc1[nH]c2c([N+](=O)[O-])cc3cn[nH]c3c2c1-c1ccccc1
InChIKey: IEFSYAIPOMVBKO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full length Pim-1 using RSRHSSYPAGT as substrate assessed as residual activity after 30 mins in presence of [gamma-33P]ATP
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 306.32, ALogP 4.18, HBA 3, HBD 2, PSA 87.61, 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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full length Pim-1 using RSRHSSYPAGT as substrate assessed as residual activity after 30 mins in presence of [gamma-33P]ATP
Measurement: IC50 = 1000 nM (pChEMBL 6)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full length Pim-1 using RSRHSSYPAGT as substrate assessed as residual activity after 30 mins in presence of [gamma-33P]ATP
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 172.19, ALogP 1.63, HBA 2, HBD 3, PSA 70.49, QED 0.45
Compound (SMILES): O=C(CN1CCN(c2ccncc2)CC1)Nc1nc2c(s1)CCCC2
InChIKey: PEWAVWFWIGAPGO-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human FLAG-tagged FATP1-mediated [1-14C] oleic acid conversion to [1-14C] oleoyl-CoA after 20 mins by scintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 357.48, ALogP 2.18, HBA 6, HBD 1, PSA 61.36, QED 0.91
Compound (SMILES): O=C(CN1CCN(c2ncccn2)CC1)Nc1nc2c(s1)CCCC2
InChIKey: DFKCARHIJRYHHI-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human FLAG-tagged FATP1-mediated [1-14C] oleic acid conversion to [1-14C] oleoyl-CoA after 20 mins by scintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 358.47, ALogP 1.57, HBA 7, HBD 1, PSA 74.25, QED 0.89
Compound (SMILES): O=C(CN1CCN(c2cccnc2)CC1)Nc1nc2c(s1)CCCC2
InChIKey: ZNQCUPUKPFSIQQ-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human FLAG-tagged FATP1-mediated [1-14C] oleic acid conversion to [1-14C] oleoyl-CoA after 20 mins by scintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 357.48, ALogP 2.18, HBA 6, HBD 1, PSA 61.36, QED 0.91
Compound (SMILES): O=C(CN1CCN(C2CCCCC2)CC1)Nc1nc2c(s1)CCCC2
InChIKey: QTZZSNSOHAWIFR-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human FLAG-tagged FATP1-mediated [1-14C] oleic acid conversion to [1-14C] oleoyl-CoA after 20 mins by scintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 362.54, ALogP 2.91, HBA 5, HBD 1, PSA 48.47, QED 0.89
Compound (SMILES): O=C(CN1CCN(c2ccccn2)CC1)Nc1nc2c(s1)CCCC2
InChIKey: VGCLHCOCGHCJIJ-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human FLAG-tagged FATP1-mediated [1-14C] oleic acid conversion to [1-14C] oleoyl-CoA after 20 mins by scintillation counting analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 357.48, ALogP 2.18, HBA 6, HBD 1, PSA 61.36, QED 0.91
Compound (SMILES): O=C(CN1CCN(C(=O)c2ccccc2)CC1)Nc1nc2c(s1)CCCC2
InChIKey: XFVAEIKSXQNSQB-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human FLAG-tagged FATP1-mediated [1-14C] oleic acid conversion to [1-14C] oleoyl-CoA after 20 mins by scintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 384.51, ALogP 2.42, HBA 5, HBD 1, PSA 65.54, QED 0.88
Compound (SMILES): O=C(CN1CCN(c2cccc(F)c2)CC1)Nc1nc2c(s1)CCCC2
InChIKey: ZYBZLFCYXIBFJZ-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human FLAG-tagged FATP1-mediated [1-14C] oleic acid conversion to [1-14C] oleoyl-CoA after 20 mins by scintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 374.49, ALogP 2.92, HBA 5, HBD 1, PSA 48.47, QED 0.89
Compound (SMILES): O=C(CN1CCN(c2ccccc2)CC1)Nc1nc2c(s1)CCCC2
InChIKey: LLNAOMZWWWHDRJ-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human FLAG-tagged FATP1-mediated [1-14C] oleic acid conversion to [1-14C] oleoyl-CoA after 20 mins by scintillation counting analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 356.5, ALogP 2.78, HBA 5, HBD 1, PSA 48.47, QED 0.92
Compound (SMILES): Cc1ccc(N2CCN(CC(=O)Nc3nc4c(s3)CCCC4)CC2)cc1
InChIKey: RLZDEBSAGAXOQL-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human FLAG-tagged FATP1-mediated [1-14C] oleic acid conversion to [1-14C] oleoyl-CoA after 20 mins by scintillation counting analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 370.52, ALogP 3.09, HBA 5, HBD 1, PSA 48.47, QED 0.9
Compound (SMILES): O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1nc2c(s1)CCC2
InChIKey: CVIGNRZDELXSSV-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human FLAG-tagged FATP1-mediated [1-14C] oleic acid conversion to [1-14C] oleoyl-CoA after 20 mins by scintillation counting analysis
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 360.46, ALogP 2.53, HBA 5, HBD 1, PSA 48.47, QED 0.91
Compound (SMILES): O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1nc2c(s1)CCCCC2
InChIKey: FTDOQJKKLVDXPL-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human FLAG-tagged FATP1-mediated [1-14C] oleic acid conversion to [1-14C] oleoyl-CoA after 20 mins by scintillation counting analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 388.51, ALogP 3.31, HBA 5, HBD 1, PSA 48.47, QED 0.82
Compound (SMILES): O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1nc2c(o1)CCCC2
InChIKey: NUZARGRTLLDKEI-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human FLAG-tagged FATP1-mediated [1-14C] oleic acid conversion to [1-14C] oleoyl-CoA after 20 mins by scintillation counting analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 358.42, ALogP 2.45, HBA 5, HBD 1, PSA 61.61, QED 0.91
Compound (SMILES): O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1nc2ccccc2s1
InChIKey: MDPOSDDTAIEHBL-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human FLAG-tagged FATP1-mediated [1-14C] oleic acid conversion to [1-14C] oleoyl-CoA after 20 mins by scintillation counting analysis
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 370.45, ALogP 3.2, HBA 5, HBD 1, PSA 48.47, QED 0.77
Compound (SMILES): O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1nc2c(s1)CCCC2
InChIKey: SDZUDSRDVIEZQZ-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human FLAG-tagged FATP1-mediated [1-14C] oleic acid conversion to [1-14C] oleoyl-CoA after 20 mins by scintillation counting analysis
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 374.49, ALogP 2.92, HBA 5, HBD 1, PSA 48.47, QED 0.89
Compound (SMILES): Cc1nc(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)sc1C
InChIKey: BZPATJSZDVWBOE-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human FLAG-tagged FATP1-mediated [1-14C] oleic acid conversion to [1-14C] oleoyl-CoA after 20 mins by scintillation counting analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 348.45, ALogP 2.66, HBA 5, HBD 1, PSA 48.47, QED 0.92
Compound (SMILES): CC1CCc2sc(NC(=O)CN3CCN(c4ccc(F)cc4)CC3)nc2C1
InChIKey: YNBHDUGLDPPPOG-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human FLAG-tagged FATP1-mediated [1-14C] oleic acid conversion to [1-14C] oleoyl-CoA after 20 mins by scintillation counting analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 388.51, ALogP 3.17, HBA 5, HBD 1, PSA 48.47, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1
InChIKey: VOULHARHCIQTLL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 440.09, ALogP 3.75, HBA 4, HBD 1, PSA 97.54, QED 0.44
Compound (SMILES): O=C(O)c1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1
InChIKey: ISKWQHYKQGPESR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 405.02, ALogP 4.8, HBA 3, HBD 1, PSA 74.68, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
InChIKey: TYCSMGJLSZYOCY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1-mediated prostaglandin alpha production by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.33, ALogP 1.04, HBA 6, HBD 1, PSA 140.68, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
InChIKey: ODIGCXXQQQBPBI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 347.31, ALogP 1.04, HBA 6, HBD 1, PSA 140.68, QED 0.5
Compound (SMILES): O=C(O)c1ccc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
InChIKey: MRRDXZGCMXRGFR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 312.24, ALogP 2.09, HBA 5, HBD 1, PSA 117.82, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)c3nccnc3C2=O)cc1
InChIKey: RDIYOFSCIVXRIX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 47.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 318.31, ALogP -0.08, HBA 6, HBD 1, PSA 123.32, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3nccnc3C2=O)cc1
InChIKey: WFYXAVWBBGFCFS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1-mediated prostaglandin alpha production by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.29, ALogP -0.08, HBA 6, HBD 1, PSA 123.32, QED 0.77
Compound (SMILES): O=C(O)c1ccc(N2C(=O)c3nccnc3C2=O)cc1
InChIKey: XDAJHYFGFMWBOF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1-mediated prostaglandin alpha production by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 269.22, ALogP 0.98, HBA 5, HBD 1, PSA 100.46, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIKey: CNFAHVNPEUHGNP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 366.4, ALogP 2.28, HBA 4, HBD 1, PSA 97.54, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIKey: MZZZNXUNTMXPRZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1-mediated prostaglandin alpha production by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.37, ALogP 2.29, HBA 4, HBD 1, PSA 97.54, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)CCC2=O)cc1
InChIKey: AYNHSSHRIRNWEB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 268.29, ALogP -0.02, HBA 4, HBD 1, PSA 97.54, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1
InChIKey: CXYJOKAZIWXRHN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1-mediated prostaglandin alpha production by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 254.27, ALogP -0.01, HBA 4, HBD 1, PSA 97.54, QED 0.75
Compound (SMILES): O=C(O)c1ccc(N2C(=O)CCC2=O)cc1
InChIKey: ZFHIOWPHEFPSPA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 219.2, ALogP 1.04, HBA 3, HBD 1, PSA 74.68, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1
InChIKey: DHQMCIMTRYMGID-BETUJISGSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 320.37, ALogP 0.79, HBA 4, HBD 1, PSA 97.54, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1
InChIKey: YPFHKBFGEADHCD-TXEJJXNPSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1-mediated prostaglandin alpha production by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.34, ALogP 0.79, HBA 4, HBD 1, PSA 97.54, QED 0.64
Compound (SMILES): O=C(O)c1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1
InChIKey: XELUDRMLYBRSSE-TXEJJXNPSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1-mediated prostaglandin alpha production by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.27, ALogP 1.84, HBA 3, HBD 1, PSA 74.68, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1
InChIKey: RSINXGPYLWVADR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1-mediated prostaglandin alpha production by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.34, ALogP 1.13, HBA 4, HBD 1, PSA 97.54, QED 0.86
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(Cc1ccc(S(N)(=O)=O)cc1)C2=O
InChIKey: OIRLQQUZMRVLNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 330.37, ALogP 1.44, HBA 4, HBD 1, PSA 97.54, QED 0.86
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(c1ccc(S(N)(=O)=O)cc1)C2=O
InChIKey: KQTVCJUOCVKUGE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1-mediated prostaglandin alpha production by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.34, ALogP 1.44, HBA 4, HBD 1, PSA 97.54, QED 0.85
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(c1ccc(C(=O)O)cc1)C2=O
InChIKey: HENFOGMTHOCWFJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 281.27, ALogP 2.49, HBA 3, HBD 1, PSA 74.68, QED 0.86
Compound (SMILES): CC(C)(C)c1ccc2c(c1)C(=O)N(Cc1ccc(S(N)(=O)=O)cc1)C2=O
InChIKey: KZMYUJCSCDCHAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 372.45, ALogP 2.43, HBA 4, HBD 1, PSA 97.54, QED 0.84
Compound (SMILES): CC(C)(C)c1ccc2c(c1)C(=O)N(c1ccc(S(N)(=O)=O)cc1)C2=O
InChIKey: ARZLYRMAMRPNLV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1-mediated prostaglandin alpha production by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.42, ALogP 2.43, HBA 4, HBD 1, PSA 97.54, QED 0.83
Compound (SMILES): CC(C)(C)c1ccc2c(c1)C(=O)N(c1ccc(C(=O)O)cc1)C2=O
InChIKey: QIZDHZMUNRZKRJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 323.35, ALogP 3.48, HBA 3, HBD 1, PSA 74.68, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1
InChIKey: LQCOMFWTPKKPBD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1-mediated prostaglandin alpha production by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.23, ALogP 2.44, HBA 4, HBD 1, PSA 97.54, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1
InChIKey: OFKBAUDTUFJYFH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 371.2, ALogP 2.44, HBA 4, HBD 1, PSA 97.54, QED 0.82
Compound (SMILES): O=C(O)c1ccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1
InChIKey: YNOBZDKRXIQORN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1-mediated prostaglandin alpha production by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.13, ALogP 3.49, HBA 3, HBD 1, PSA 74.68, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1
InChIKey: QANGVWSVBMPVJM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 454.12, ALogP 3.74, HBA 4, HBD 1, PSA 97.54, QED 0.43
Compound (SMILES): COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)C(Cc2ccc(NC(=O)C(=O)O)cc2)c2nc3ccccc3o2)cc1
InChIKey: RYTIHZLGOCXTHP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)-mediated pNPP hydrolysis to 4-nitrophenol after 60 mins by spectrophotometric analysis
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 629.69, ALogP 5.18, HBA 8, HBD 2, PSA 148.27, QED 0.18
Compound (SMILES): O=C(O)C(=O)Nc1ccc(CC(c2nc3ccccc3o2)S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)Cc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: TUZWLNIKNHVTEJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)-mediated pNPP hydrolysis to 4-nitrophenol after 60 mins by spectrophotometric analysis
Measurement: Ki = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 737.63, ALogP 6.96, HBA 8, HBD 2, PSA 148.27, QED 0.1
Compound (SMILES): CC(C)(C)c1ccc(CN(Cc2ccc(C(C)(C)C)cc2)S(=O)(=O)C(Cc2ccc(NC(=O)C(=O)O)cc2)c2nc3ccccc3o2)cc1
InChIKey: BIUBEXLIOLBQRQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)-mediated pNPP hydrolysis to 4-nitrophenol after 60 mins by spectrophotometric analysis
Measurement: Ki = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 681.86, ALogP 7.76, HBA 6, HBD 2, PSA 129.81, QED 0.14
Compound (SMILES): Cc1ccc(NS(=O)(=O)C(Cc2ccc(NC(=O)C(=O)O)cc2)c2nc3ccccc3o2)cc1
InChIKey: WTGXYJCJZLRDEQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)-mediated pNPP hydrolysis to 4-nitrophenol after 60 mins by spectrophotometric analysis
Measurement: Ki = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 479.51, ALogP 3.89, HBA 6, HBD 3, PSA 138.6, QED 0.34
Compound (SMILES): O=C(O)C(=O)Nc1ccc(CC(c2nc3ccccc3o2)S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIKey: NYOWHLFZRKAXFQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)-mediated pNPP hydrolysis to 4-nitrophenol after 60 mins by spectrophotometric analysis
Measurement: Ki = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 533.48, ALogP 4.6, HBA 6, HBD 3, PSA 138.6, QED 0.3
Compound (SMILES): CC(=O)NS(=O)(=O)C(Cc1ccc(NC(=O)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: WQDHPFPKNCWHIS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)-mediated pNPP hydrolysis to 4-nitrophenol after 60 mins by spectrophotometric analysis
Measurement: Ki = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 431.43, ALogP 1.6, HBA 7, HBD 3, PSA 155.67, QED 0.5
Compound (SMILES): O=C(O)C(=O)Nc1ccc(CC(c2nc3ccccc3o2)S(=O)(=O)NC(=O)c2ccc(Cl)cc2)cc1
InChIKey: KFMRBVMJRRFUHY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)-mediated pNPP hydrolysis to 4-nitrophenol after 60 mins by spectrophotometric analysis
Measurement: Ki = 82400 nM (pChEMBL 4.079999923706055)
Descriptors: MW 527.94, ALogP 3.55, HBA 7, HBD 3, PSA 155.67, QED 0.31
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)c1ccccc1[N+](=O)[O-]
InChIKey: JXJHPQHLHQTQQI-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK9/Cyclin K (unknown origin)-mediated phosphorylation of peptide substrate incubated for 15 mins prior to substrate addition measured after 90 mins by P33-radiolabeled assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 419.44, ALogP 2.26, HBA 9, HBD 3, PSA 171.31, QED 0.31
Compound (SMILES): C=CCNc1nc(N)c(C(=O)c2ccccc2)s1
InChIKey: NJWGWVLFRYCKGD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of GST-tagged CDK2/Cyclin E (unknown origin) expressed in baculovirus expression system using GST-pRb (776 to 928 residues) as substrate measured after 45 mins in presence of [gamma33P]-ATP by liquid scintillation counting method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 259.33, ALogP 2.55, HBA 5, HBD 2, PSA 68.01, QED 0.64
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)c1cccnc1
InChIKey: ZDFKJVWFYGHALK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 375.44, ALogP 1.74, HBA 8, HBD 3, PSA 141.06, QED 0.58
Compound (SMILES): COc1ccc(NC2=NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)S2)c(OC)c1
InChIKey: GFBGOJRNTSFBLI-OYKKKHCWSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins by spectrophotometric analysis
Measurement: IC50 = 74020 nM (pChEMBL 4.130000114440918)
Descriptors: MW 517.01, ALogP 6.29, HBA 7, HBD 1, PSA 77.74, QED 0.3
Compound (SMILES): COc1ccc(NC2=NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3cccc(Cl)c3)S2)c(OC)c1
InChIKey: GSULPYMAEGPMBE-OYKKKHCWSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins by spectrophotometric analysis
Measurement: IC50 = 52620 nM (pChEMBL 4.28000020980835)
Descriptors: MW 517.01, ALogP 6.29, HBA 7, HBD 1, PSA 77.74, QED 0.3
Compound (SMILES): O=C(Nc1nc2ccccc2c(=O)s1)c1ccc(C(=O)N2CCN(Cc3ccccc3Cl)CC2)cc1
InChIKey: FKFAEINWPLXTOI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 519.03, ALogP 4.52, HBA 6, HBD 1, PSA 82.61, QED 0.42