lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1C(=O)Nc1ccccc1
InChIKey: RZGWIZIPFZROQZ-UHFFFAOYSA-N
Target: Thiosulfate sulfurtransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16762
Assay: Inhibition of refolded rhodanese (unknown origin) preincubated with Escherichia coli GroEL/GroES for 60 mins in absence of compound followed by compound addition by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 227.26, ALogP 2.95, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): Cc1ccc(NC(=O)Nc2nnc(Sc3ncnc4cc(OCCCN5CCOCC5)ccc34)s2)cc1
InChIKey: LKXFSTAQMOENSC-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human FMS
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 537.67, ALogP 4.69, HBA 10, HBD 2, PSA 114.39, QED 0.18
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cccc(OCCCCN7CCN(C(=O)Cn8ccnc8)CC7)c6nc-5c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: JAQLNEWIOJRUDL-MOYKSJOPSA-N
Target: DNA-directed RNA polymerase subunit beta (SINGLE PROTEIN), Escherichia coli O127:H6 (strain E2348/69 / EPEC)
UniProt: B7UPE2
Assay: Inhibition of rifamycin-resistant Escherichia coli RNA polymerase D516V mutant after 10 mins by rolling circle transcription assay in presence of DNA nanocircle template NC45
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 1049.19
Compound (SMILES): CCOCCOc1cc(C)c(-c2cccc(COc3ccc4c(c3)OC[C@H]4CC(=O)O)c2)c(C)c1
InChIKey: GWJDMRAKYPGSSI-HSZRJFAPSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from rat GPR40 expressed in CHO cells after 90 mins by liquid scintillation counting in the presence of 0.2%BSA
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 476.57, ALogP 5.92, HBA 5, HBD 1, PSA 74.22, QED 0.35
Compound (SMILES): CCOCCOc1cc(C)c(-c2cccc(COc3ccc4c(c3)OC[C@@H]4CC(=O)O)c2)c(C)c1
InChIKey: GWJDMRAKYPGSSI-QHCPKHFHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from rat GPR40 expressed in CHO cells after 90 mins by liquid scintillation counting in the presence of 0.2%BSA
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 476.57, ALogP 5.92, HBA 5, HBD 1, PSA 74.22, QED 0.35
Compound (SMILES): Cc1cc(OCC2(C)COC2)cc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1
InChIKey: DSXFQAMRYNFRDD-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from rat GPR40 expressed in CHO cells after 90 mins by liquid scintillation counting in the presence of 0.2%BSA
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 488.58, ALogP 5.92, HBA 5, HBD 1, PSA 74.22, QED 0.4
Compound (SMILES): Cc1cc(OCC2(C)COC2)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1
InChIKey: DSXFQAMRYNFRDD-HSZRJFAPSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from rat GPR40 expressed in CHO cells after 90 mins by liquid scintillation counting in the presence of 0.2%BSA
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 488.58, ALogP 5.92, HBA 5, HBD 1, PSA 74.22, QED 0.4
Compound (SMILES): Cc1cc(OCC2(C)COC2)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@@H]3CC(=O)O)c1
InChIKey: DSXFQAMRYNFRDD-QHCPKHFHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from rat GPR40 expressed in CHO cells after 90 mins by liquid scintillation counting in the presence of 0.2%BSA
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 488.58, ALogP 5.92, HBA 5, HBD 1, PSA 74.22, QED 0.4
Compound (SMILES): Cc1cc(OC2CCS(=O)(=O)CC2)cc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1
InChIKey: AQQQCXSXMJJHOU-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from rat GPR40 expressed in CHO cells after 90 mins by liquid scintillation counting in the presence of 0.2%BSA
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 536.65, ALogP 5.46, HBA 6, HBD 1, PSA 99.13, QED 0.41
Compound (SMILES): Cc1cc(OC2CCS(=O)(=O)CC2)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1
InChIKey: AQQQCXSXMJJHOU-HSZRJFAPSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from rat GPR40 expressed in CHO cells after 90 mins by liquid scintillation counting in the presence of 0.2%BSA
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 536.65, ALogP 5.46, HBA 6, HBD 1, PSA 99.13, QED 0.41
Compound (SMILES): Cc1cc(OC2CCS(=O)(=O)CC2)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@@H]3CC(=O)O)c1
InChIKey: AQQQCXSXMJJHOU-QHCPKHFHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from rat GPR40 expressed in CHO cells after 90 mins by liquid scintillation counting in the presence of 0.2%BSA
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 536.65, ALogP 5.46, HBA 6, HBD 1, PSA 99.13, QED 0.41
Compound (SMILES): Cc1cc(OCC2(O)CCS(=O)(=O)CC2)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1
InChIKey: SANKBBBKIREHFJ-XMMPIXPASA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from rat GPR40 expressed in CHO cells after 90 mins by liquid scintillation counting in the presence of 0.2%BSA
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 566.67, ALogP 4.82, HBA 7, HBD 2, PSA 119.36, QED 0.38
Compound (SMILES): CCS(=O)(=O)CCOc1cc(C)c(-c2cccc(COc3ccc4c(c3)OC[C@H]4CC(=O)O)c2)c(C)c1
InChIKey: CSSOGIIITHPMGY-HSZRJFAPSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from rat GPR40 expressed in CHO cells after 90 mins by liquid scintillation counting in the presence of 0.2%BSA
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 524.64, ALogP 5.31, HBA 6, HBD 1, PSA 99.13, QED 0.36
Compound (SMILES): Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1.O
InChIKey: FOFXXEHXOCAJIW-GNAFDRTKSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at human GPR41 expressed in 293 cells assessed as cAMP accumulation after 30 mins by Alphascreen method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.64, ALogP 5.31, HBA 6, HBD 1, PSA 99.13, QED 0.34
Compound (SMILES): Cc1cc(OCCCN2CCCC2=O)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1
InChIKey: BBWSUMXKRYUIHW-RUZDIDTESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from rat GPR40 expressed in CHO cells after 90 mins by liquid scintillation counting in the presence of 0.2%BSA
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 529.63, ALogP 5.89, HBA 5, HBD 1, PSA 85.3, QED 0.31
Compound (SMILES): Cc1cc(OC2CCN(C)CC2)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1.Cl
InChIKey: QDXYBKHMFZABMQ-GJFSDDNBSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from rat GPR40 expressed in CHO cells after 90 mins by liquid scintillation counting in the presence of 0.2%BSA
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 501.62, ALogP 5.97, HBA 5, HBD 1, PSA 68.23, QED 0.41
Compound (SMILES): Cc1nc(C)c(COc2cc(C)c(-c3cccc(COc4ccc5c(c4)OC[C@H]5CC(=O)O)c3)c(C)c2)s1
InChIKey: IGVURBUDBGZPQK-XMMPIXPASA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from rat GPR40 expressed in CHO cells after 90 mins by liquid scintillation counting in the presence of 0.2%BSA
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 529.66, ALogP 7.15, HBA 6, HBD 1, PSA 77.88, QED 0.25
Compound (SMILES): Cc1cc(OCc2cccc3nccn23)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1
InChIKey: MBUJCOVRBLAAMC-RUZDIDTESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from rat GPR40 expressed in CHO cells after 90 mins by liquid scintillation counting in the presence of 0.2%BSA
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 534.61, ALogP 6.73, HBA 6, HBD 1, PSA 82.29, QED 0.23
Compound (SMILES): CCc1cc(OCCCS(C)(=O)=O)cc(CC)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1
InChIKey: XVTKVGIZQCELOW-RUZDIDTESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from rat GPR40 expressed in CHO cells after 90 mins by liquid scintillation counting in the presence of 0.2%BSA
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 552.69, ALogP 5.82, HBA 6, HBD 1, PSA 99.13, QED 0.27
Compound (SMILES): Cc1c(C)c(-c2cccc(COc3ccc4c(c3)OC[C@H]4CC(=O)O)c2)c(C)c(C)c1OC1CCS(=O)(=O)CC1
InChIKey: ONABFDNVYQPVIJ-RUZDIDTESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from rat GPR40 expressed in CHO cells after 90 mins by liquid scintillation counting in the presence of 0.2%BSA
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 564.7, ALogP 6.07, HBA 6, HBD 1, PSA 99.13, QED 0.35
Compound (SMILES): Cc1c(C)c(-c2cccc(COc3ccc4c(c3)OC[C@H]4CC(=O)O)c2)c(C)c(C)c1OCCCS(C)(=O)=O
InChIKey: FZPYJAIVCJYEMV-RUZDIDTESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from rat GPR40 expressed in CHO cells after 90 mins by liquid scintillation counting in the presence of 0.2%BSA
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 552.69, ALogP 5.93, HBA 6, HBD 1, PSA 99.13, QED 0.29
Compound (SMILES): Cc1cc(OC2CCS(=O)(=O)CC2)c(F)c(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1
InChIKey: NLYTXAJRXMLXSQ-JOCHJYFZSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from rat GPR40 expressed in CHO cells after 90 mins by liquid scintillation counting in the presence of 0.2%BSA
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 554.64, ALogP 5.6, HBA 6, HBD 1, PSA 99.13, QED 0.39
Compound (SMILES): Cc1cc(OCCCS(C)(=O)=O)c(F)c(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1
InChIKey: TZRMVMQZTUFNGG-JOCHJYFZSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from rat GPR40 expressed in CHO cells after 90 mins by liquid scintillation counting in the presence of 0.2%BSA
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 542.63, ALogP 5.45, HBA 6, HBD 1, PSA 99.13, QED 0.32
Compound (SMILES): Cc1cc(OCCCS(C)(=O)=O)c(Cl)c(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1
InChIKey: SMQHICHIKHDWQK-JOCHJYFZSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from rat GPR40 expressed in CHO cells after 90 mins by liquid scintillation counting in the presence of 0.2%BSA
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 559.08, ALogP 5.97, HBA 6, HBD 1, PSA 99.13, QED 0.29
Compound (SMILES): Cc1c(Cl)c(OCCCS(C)(=O)=O)c(Cl)c(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1
InChIKey: LEQBIYIYFWBWEQ-OAQYLSRUSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from rat GPR40 expressed in CHO cells after 90 mins by liquid scintillation counting in the presence of 0.2%BSA
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 593.53, ALogP 6.62, HBA 6, HBD 1, PSA 99.13, QED 0.25
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(Cl)c(-c2ccc(-c3ccc(-c4[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)nc4Cl)cc3)cc2)[nH]1)C(C)C
InChIKey: HJKMXSQUWHPDOS-KRCBVYEFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 807.78, ALogP 7.53, HBA 8, HBD 4, PSA 174.64, QED 0.12
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(F)c(-c2ccc(-c3ccc(-c4[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)nc4F)cc3)cc2)[nH]1)C(C)C
InChIKey: IYDMAGVFBIEVMF-KRCBVYEFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 774.87, ALogP 6.5, HBA 8, HBD 4, PSA 174.64, QED 0.13
Compound (SMILES): Clc1ccccc1CNc1ccnc(NC2CCN(Cc3ccccc3)CC2)n1
InChIKey: PWXHGWMZTWHEKM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate after 5 mins by DTNB method
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 407.95, ALogP 4.82, HBA 5, HBD 2, PSA 53.08, QED 0.59
Compound (SMILES): Clc1cccc(CNc2ccnc(NC3CCN(Cc4ccccc4)CC3)n2)c1
InChIKey: KEOHOXIMLALKHI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate after 5 mins by DTNB method
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 407.95, ALogP 4.82, HBA 5, HBD 2, PSA 53.08, QED 0.59
Compound (SMILES): Clc1ccc(CNc2ccnc(NC3CCN(Cc4ccccc4)CC3)n2)cc1
InChIKey: OODPIPSSGLSZPL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate after 5 mins by DTNB method
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 407.95, ALogP 4.82, HBA 5, HBD 2, PSA 53.08, QED 0.59
Compound (SMILES): Fc1ccc(CNc2ccnc(NC3CCN(Cc4ccccc4)CC3)n2)cc1
InChIKey: FFPGDISVVGINKZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate after 5 mins by DTNB method
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 391.49, ALogP 4.3, HBA 5, HBD 2, PSA 53.08, QED 0.63
Compound (SMILES): Cc1ccc(CNc2ccnc(NC3CCN(Cc4ccccc4)CC3)n2)cc1
InChIKey: WPGWJDQGLFQPSF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate after 5 mins by DTNB method
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 387.53, ALogP 4.47, HBA 5, HBD 2, PSA 53.08, QED 0.63
Compound (SMILES): COc1ccc(CNc2ccnc(NC3CCN(Cc4ccccc4)CC3)n2)cc1
InChIKey: JCSHNHCWHQCGHC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate after 5 mins by DTNB method
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 403.53, ALogP 4.17, HBA 6, HBD 2, PSA 62.31, QED 0.59
Compound (SMILES): COc1cc(CNc2ccnc(NC3CCN(Cc4ccccc4)CC3)n2)cc(OC)c1OC
InChIKey: HRNBEQMXRSPNKX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate after 5 mins by DTNB method
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 463.58, ALogP 4.19, HBA 8, HBD 2, PSA 80.77, QED 0.46
Compound (SMILES): CC(C)c1ccc(Nc2nc(N)nc3c2-c2ccccc2C3)cc1
InChIKey: PUPIDEKMUKQDBG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta in human SF539 cells pretreated for 60 mins measured after 1 hr by ELISA
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 316.41, ALogP 4.5, HBA 4, HBD 2, PSA 63.83, QED 0.58
Compound (SMILES): Nc1nc2c(c(Nc3ccc(Cl)cc3)n1)-c1ccccc1C2
InChIKey: PUNTVOFUMRATBV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta in human SF539 cells pretreated for 60 mins measured after 1 hr by ELISA
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 308.77, ALogP 4.03, HBA 4, HBD 2, PSA 63.83, QED 0.59
Compound (SMILES): Nc1nc2c(c(Nc3cccc(Br)c3)n1)-c1ccccc1C2
InChIKey: QVKUVEHRSYCMGZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells pretreated for 60 mins measured after 1 hr by ELISA
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 353.22, ALogP 4.14, HBA 4, HBD 2, PSA 63.83, QED 0.57
Compound (SMILES): Nc1nc2c(c(Nc3ccc(F)c(Cl)c3)n1)-c1ccccc1C2
InChIKey: GTLDVWXJAMGWRF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta in human SF539 cells pretreated for 60 mins measured after 1 hr by ELISA
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 326.76, ALogP 4.17, HBA 4, HBD 2, PSA 63.83, QED 0.58
Compound (SMILES): Nc1nc2c(c(Nc3ccc(Cl)cc3F)n1)-c1ccccc1C2
InChIKey: WHCQIGNZIYEVMT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta in human SF539 cells pretreated for 60 mins measured after 1 hr by ELISA
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 326.76, ALogP 4.17, HBA 4, HBD 2, PSA 63.83, QED 0.58
Compound (SMILES): c1ccc(CN2CCC(Nc3nccc(NCc4ccc5c(c4)OCO5)n3)CC2)cc1
InChIKey: PCQQLSGOOJZBEN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate after 5 mins by DTNB method
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 417.51, ALogP 3.89, HBA 7, HBD 2, PSA 71.54, QED 0.6
Compound (SMILES): O=c1[nH]c2cc(C(F)(F)F)ccc2c(=O)n1O
InChIKey: PVHBFZWAZPGILL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.14, ALogP 0.95, HBA 4, HBD 2, PSA 75.09, QED 0.68
Compound (SMILES): O=c1[nH]c2cc(C(F)(F)F)c([N+](=O)[O-])cc2c(=O)n1O
InChIKey: PNSNLNCZVCQVAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 291.14, ALogP 0.85, HBA 6, HBD 2, PSA 118.23, QED 0.46
Compound (SMILES): O=c1[nH]c2cc(C(F)(F)F)c(-n3cnnc3)cc2c(=O)n1O
InChIKey: NEBXFVDNEGQGOR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 313.19, ALogP 0.53, HBA 7, HBD 2, PSA 105.8, QED 0.64
Compound (SMILES): CN1CCN(C(=O)c2cc3cc(Cl)cc([N+](=O)[O-])c3[nH]2)CC1
InChIKey: FKACYPTZQOXPJW-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at histamine H4 receptor (unknown origin) expressed in human U2OS cells increase in beta-arrestin2 recruitment after 2 hrs by luminescence assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 322.75, ALogP 2.12, HBA 4, HBD 1, PSA 82.48, QED 0.68
Compound (SMILES): CCn1/c(=C\C=C\C2=[N+](CC)c3cccc4cccc2c34)c2cccc3cccc1c32.[I-]
InChIKey: XEVONBQEQBFIJT-UHFFFAOYSA-M
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of His6X-tagged PRMT5 expressed in Escherichia coli BL21(DE3) cells using [14C]-S-adenosyl-L-methionine and histone H4 peptide after 8 mins by scintillation counting
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 401.53, ALogP 6.19, HBA 1, HBD 0, PSA 7.94, QED 0.32
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc(-c3cc4ccccc4oc3=O)cc2)c1
InChIKey: RTMBGYVFBGIVHT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human serum BChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 59.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 528.65, ALogP 6.64, HBA 6, HBD 1, PSA 81.01, QED 0.15
Compound (SMILES): CN(CCCOc1ccc2ccc(=O)oc2c1)Cc1cccc(OC(=O)NCCCCCc2ccccc2)c1
InChIKey: LPCKLAOPKGFZKH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH in assessed as hydrolysis of [14C]-anandamide preincubated for 20 mins before [14C]-anandamide addition measured after 30 mins
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 528.65, ALogP 6.2, HBA 6, HBD 1, PSA 81.01, QED 0.16
Compound (SMILES): CN(CCCOc1ccc2ccc(=O)oc2c1)Cc1cccc(OC(=O)NCCCCCCCN2CCOCC2)c1
InChIKey: SBQAIYUBGADZLI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH in assessed as hydrolysis of [14C]-anandamide preincubated for 20 mins before [14C]-anandamide addition measured after 30 mins
Measurement: IC50 = 14840 nM (pChEMBL 4.829999923706055)
Descriptors: MW 565.71, ALogP 5.07, HBA 8, HBD 1, PSA 93.48, QED 0.19
Compound (SMILES): CN(CCCOc1ccc2c(=O)c3cccnc3oc2c1)Cc1cccc(OC(=O)NCCCCCc2ccccc2)c1
InChIKey: UAAXSLDYQFFMML-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH in assessed as hydrolysis of [14C]-anandamide preincubated for 20 mins before [14C]-anandamide addition measured after 30 mins
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 579.7, ALogP 6.74, HBA 7, HBD 1, PSA 93.9, QED 0.11
Compound (SMILES): CN(CCCOc1ccc2c(=O)c3cccnc3oc2c1)Cc1cccc(OC(=O)NCCCCCCCN2CCOCC2)c1
InChIKey: ZFRILRHOSKWEAM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH in assessed as hydrolysis of [14C]-anandamide preincubated for 20 mins before [14C]-anandamide addition measured after 30 mins
Measurement: IC50 = 39040 nM (pChEMBL 4.409999847412109)
Descriptors: MW 616.76, ALogP 5.61, HBA 9, HBD 1, PSA 106.37, QED 0.13
Compound (SMILES): Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2ccnn12
InChIKey: DACARRUBIAXSBX-IBGZPJMESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human recombinant MMP3 using MCAArg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(DNP)-NH2 as substrate preincubated for 10 mins measured by fluorescence analysis
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 540.54, ALogP 2.41, HBA 8, HBD 4, PSA 164.02, QED 0.29
Compound (SMILES): Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)nc2c(F)cnn12
InChIKey: CZRLAOXITNZAJA-FQEVSTJZSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human recombinant MMP3 using MCAArg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(DNP)-NH2 as substrate preincubated for 10 mins measured by fluorescence analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 573.48, ALogP 4.38, HBA 6, HBD 3, PSA 125.69, QED 0.29
Compound (SMILES): O=C(NCCS)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIKey: PCQQFHBCWBFDEF-NTEUORMPSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant HDAC7 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 333.21, ALogP 1.57, HBA 5, HBD 4, PSA 81.92, QED 0.29
Compound (SMILES): OC(CCN1CC=C(Cc2ccccc2)CC1)c1cc2ccccc2s1
InChIKey: NBIWTPBSAFCSRX-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]noradrenaline uptake at human NET expressed in CHO cells after 10 mins by scintillation counting
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 363.53, ALogP 5.2, HBA 3, HBD 1, PSA 23.47, QED 0.61
Compound (SMILES): OC(CCN1CC=C(Cc2ccccc2)CC1)c1csc2ccccc12
InChIKey: QXCOEFGWAUGVTR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin uptake at human SERT expressed in CHO cells after 10 min by scintillation counting
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 363.53, ALogP 5.2, HBA 3, HBD 1, PSA 23.47, QED 0.61
Compound (SMILES): COc1ccc2cc(C(O)CCN3CC=C(Cc4ccccc4)CC3)ccc2c1Cl
InChIKey: JYIMWQCCVNSNJW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin uptake at human SERT expressed in CHO cells after 10 min by scintillation counting
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 421.97, ALogP 5.8, HBA 3, HBD 1, PSA 32.7, QED 0.49
Compound (SMILES): OC(CCN1CCC(O)(Cc2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: JZHYJRPFUZJBQH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin uptake at human SERT expressed in CHO cells after 10 min by scintillation counting
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 394.34, ALogP 4.49, HBA 3, HBD 2, PSA 43.7, QED 0.76
Compound (SMILES): OC(CCN1CC=C(Cc2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: NQXSFBZVBLPNCG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin uptake at human SERT expressed in CHO cells after 10 min by scintillation counting
Measurement: IC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 376.33, ALogP 5.29, HBA 2, HBD 1, PSA 23.47, QED 0.69
Compound (SMILES): N/N=C(\Cc1ccc(O)c(Br)c1)C(=O)NCCS
InChIKey: AAIYXSVMDBVZTF-OQLLNIDSSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant HDAC7 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 332.22, ALogP 1.06, HBA 5, HBD 4, PSA 87.71, QED 0.28
Compound (SMILES): O=C(CCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O)NO
InChIKey: OFVVEEGKXCCFDK-OQLLNIDSSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant HDAC7 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescence analysis
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 360.16, ALogP 0.54, HBA 6, HBD 5, PSA 131.25, QED 0.22
Compound (SMILES): O=C(CCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O)NO
InChIKey: BGUDCWHWRPWMRI-MHWRWJLKSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant full length C-terminal FLAG-tagged human HDAC2 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.19, ALogP 0.93, HBA 6, HBD 5, PSA 131.25, QED 0.16
Compound (SMILES): O=C(N[C@H]1CC[C@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@H]21)C(C1CCCCC1)C1CCCCC1
InChIKey: FJAOHSBTUVUJTC-DMDYGQEQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of dofetilide binding to human ERG
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 490.65, ALogP 6.81, HBA 2, HBD 1, PSA 32.34, QED 0.48
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccccc2)cc1
InChIKey: XBROHMNXVHEVJW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 307.33, ALogP 1.91, HBA 4, HBD 3, PSA 110.52, QED 0.8
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(F)cc2)cc1
InChIKey: TUFKJBLZVGPEAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant transmembrane CA9 preincubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 325.32, ALogP 2.05, HBA 4, HBD 3, PSA 110.52, QED 0.8
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: MFOAVNTXCHPXMK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant transmembrane CA9 preincubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 341.78, ALogP 2.57, HBA 4, HBD 3, PSA 110.52, QED 0.79
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(Br)cc2)cc1
InChIKey: GFTIIZOQGNWJOS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 386.23, ALogP 2.68, HBA 4, HBD 3, PSA 110.52, QED 0.75
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(I)cc2)cc1
InChIKey: NUXDIUJRAZEEGP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 433.23, ALogP 2.52, HBA 4, HBD 3, PSA 110.52, QED 0.64
Compound (SMILES): N#Cc1ccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)cc1
InChIKey: QEZZEWBRAXYKME-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 332.34, ALogP 1.78, HBA 5, HBD 3, PSA 134.31, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)cc1
InChIKey: OJQDPXLMKPLZFR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant transmembrane CA9 preincubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 337.36, ALogP 1.92, HBA 5, HBD 3, PSA 119.75, QED 0.77
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(-c3ccccc3)cc2)cc1
InChIKey: YDGDTYXPQJTSNL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 383.43, ALogP 3.58, HBA 4, HBD 3, PSA 110.52, QED 0.63
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1
InChIKey: HDPJLNUUPQEZJU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant transmembrane CA9 preincubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 399.43, ALogP 3.71, HBA 5, HBD 3, PSA 119.75, QED 0.58
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: OHYPSOMCJGAUFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant transmembrane CA9 preincubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 397.28, ALogP 2.61, HBA 4, HBD 3, PSA 110.52, QED 0.42
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(Cc3ccccc3)cc2)cc1
InChIKey: YMBTXUQHYPVEMN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 397.46, ALogP 3.5, HBA 4, HBD 3, PSA 110.52, QED 0.59
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)NCCc2ccccc2)cc1
InChIKey: BGURBSUNICIDAK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic CA1 preincubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 5460 nM (pChEMBL 5.260000228881836)
Descriptors: MW 335.39, ALogP 1.63, HBA 4, HBD 3, PSA 110.52, QED 0.74
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: YSKYPWKIZVHERB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant transmembrane CA9 preincubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 352.33, ALogP 1.82, HBA 6, HBD 3, PSA 153.66, QED 0.55
Compound (SMILES): CN(C)c1ccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)cc1
InChIKey: JYJCBMGAIGSQFJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant transmembrane CA9 preincubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 350.4, ALogP 1.98, HBA 5, HBD 3, PSA 113.76, QED 0.76
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(F)c(F)c2F)cc1
InChIKey: RZLWFYRRJBCINR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 361.3, ALogP 2.33, HBA 4, HBD 3, PSA 110.52, QED 0.73
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)c1
InChIKey: HGVHSNXRZYOTPD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant transmembrane CA9 preincubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 335.39, ALogP 2.53, HBA 4, HBD 3, PSA 110.52, QED 0.8
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)cc1
InChIKey: KCPLKDIULNNYHQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 379.39, ALogP 2.09, HBA 6, HBD 3, PSA 136.82, QED 0.66
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2cccc3ccccc23)cc1
InChIKey: AIRAKQOXEIFHQE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 357.39, ALogP 3.07, HBA 4, HBD 3, PSA 110.52, QED 0.67
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2c(F)cc(F)cc2Br)cc1
InChIKey: JQNKTKMEJUJUJM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 422.21, ALogP 2.95, HBA 4, HBD 3, PSA 110.52, QED 0.7
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2c(Cl)cc(Cl)cc2Cl)cc1
InChIKey: TUPLRCXIILJOKM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 410.67, ALogP 3.87, HBA 4, HBD 3, PSA 110.52, QED 0.71
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: UJZSCIYBFDLVFG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 365.46, ALogP 2.36, HBA 4, HBD 3, PSA 110.52, QED 0.76
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIKey: HRNVEWJUAQCSBZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 376.22, ALogP 3.22, HBA 4, HBD 3, PSA 110.52, QED 0.76
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2cccc(Cl)c2)cc1
InChIKey: DHDWGNGZXIUYFA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 341.78, ALogP 2.57, HBA 4, HBD 3, PSA 110.52, QED 0.79
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1
InChIKey: XHTGRFBIHWSAHX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 343.31, ALogP 2.19, HBA 4, HBD 3, PSA 110.52, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)c(C)c1
InChIKey: GBCLVBGBUWXYHU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 351.38, ALogP 2.23, HBA 5, HBD 3, PSA 119.75, QED 0.76
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccccc2-c2ccccc2)cc1
InChIKey: IBEFZIYKUFEEEH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 383.43, ALogP 3.58, HBA 4, HBD 3, PSA 110.52, QED 0.63
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccccc2Oc2ccccc2)cc1
InChIKey: NFUCEOQMBSDLLA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 399.43, ALogP 3.71, HBA 5, HBD 3, PSA 119.75, QED 0.58
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2cccc(Oc3ccccc3)c2)cc1
InChIKey: DSXXTEFWYKBSEK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 399.43, ALogP 3.71, HBA 5, HBD 3, PSA 119.75, QED 0.58
Compound (SMILES): CC(=O)c1ccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)cc1
InChIKey: QGHXALKJWBYFLA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 349.37, ALogP 2.12, HBA 5, HBD 3, PSA 127.59, QED 0.71
Compound (SMILES): CC(=O)c1cccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)c1
InChIKey: NNILPWIOCNHOKU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 349.37, ALogP 2.12, HBA 5, HBD 3, PSA 127.59, QED 0.71
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: XIWDINBVTQFNPR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 413.46, ALogP 3.49, HBA 5, HBD 3, PSA 119.75, QED 0.55
Compound (SMILES): COc1ccc(C)cc1NC(=O)Nc1ccc(OS(N)(=O)=O)cc1
InChIKey: LUQXIYMXRZWQOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 351.38, ALogP 2.23, HBA 5, HBD 3, PSA 119.75, QED 0.76
Compound (SMILES): CCOc1ccccc1NC(=O)Nc1ccc(OS(N)(=O)=O)cc1
InChIKey: TVOOLZYASKFLSY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 351.38, ALogP 2.31, HBA 5, HBD 3, PSA 119.75, QED 0.74
Compound (SMILES): Cc1ccc(CNC(=O)Nc2ccc(OS(N)(=O)=O)cc2)cc1
InChIKey: KWEBYPYSJJQFED-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 335.39, ALogP 1.9, HBA 4, HBD 3, PSA 110.52, QED 0.77
Compound (SMILES): CCN1C(=O)CCCc2c1ccc(Nc1ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n1)c2OC
InChIKey: GLGNXYJARSMNGJ-VKTIVEEGSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NPM-ALK autophosphorylation in human KARPAS299 cells in presence of mouse plasma
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 497, ALogP 3.66, HBA 7, HBD 3, PSA 122.47, QED 0.5
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)NC(=O)N(c1ccc(-c3ccccc3)cc1)C2=O
InChIKey: HSWJYBAKPBFSOV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of KDM4A (unknown origin) using H3 K9Me3 (1 to 15 residues) as substrate
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 426.52, ALogP 4.15, HBA 4, HBD 1, PSA 65.54, QED 0.64
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)C(=O)N2c1cc(O)ncn1
InChIKey: SGDWPIDXMHBDQC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 520.59, ALogP 4.56, HBA 7, HBD 1, PSA 102.76, QED 0.38
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)C(=O)N2c1ncccn1
InChIKey: FIMHRJKSKVXMEB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of KDM4A (unknown origin) using H3 K9Me3 (1 to 15 residues) as substrate
Measurement: IC50 = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 504.59, ALogP 4.86, HBA 6, HBD 0, PSA 82.53, QED 0.36
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)C(=O)N2c1cc(O)ccn1
InChIKey: OMRUHMMHFQEGRU-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of Cav1.2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.61, ALogP 5.17, HBA 6, HBD 1, PSA 89.87, QED 0.37
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)C(=O)N2c1ccnc(O)n1
InChIKey: XEBIKXNLTIXWSW-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of Cav1.2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 520.59, ALogP 4.56, HBA 7, HBD 1, PSA 102.76, QED 0.38
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)C(=O)N2c1ccc(O)nn1
InChIKey: QIGQORKIIZXLEM-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of Cav1.2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 520.59, ALogP 4.56, HBA 7, HBD 1, PSA 102.76, QED 0.38
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccccc4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3C(=O)O)ncn1
InChIKey: KKLAEPSPALTSJH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 578.63, ALogP 4.17, HBA 8, HBD 1, PSA 129.06, QED 0.32
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc(C(=O)O)cc3)cc1)C(=O)N2c1cc(O)ncn1
InChIKey: AVIDRKWFHQXSDT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 564.6, ALogP 4.26, HBA 8, HBD 2, PSA 140.06, QED 0.33