lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@@H](CN1CCC(c2ccccc2)CC1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1
InChIKey: LHGKAPFWTHZUQS-JWQCQUIFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG
Measurement: Ki = 777 nM (pChEMBL 6.110000133514404)
Descriptors: MW 421.59, ALogP 3.43, HBA 4, HBD 3, PSA 64.6, QED 0.67
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2ccccc2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1
InChIKey: HWLXXPDFUVISBV-NGURIHQZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG
Measurement: Ki = 7048 nM (pChEMBL 5.150000095367432)
Descriptors: MW 449.64, ALogP 3.85, HBA 4, HBD 3, PSA 64.6, QED 0.63
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(F)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1
InChIKey: KEJRXUQUXVOIHT-VMGNSXQWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG
Measurement: Ki = 6251 nM (pChEMBL 5.199999809265137)
Descriptors: MW 467.63, ALogP 3.99, HBA 4, HBD 3, PSA 64.6, QED 0.6
Compound (SMILES): CC(C)[C@@H](CN1CCC(C)(c2cccc(O)c2)CC1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1
InChIKey: BZVQWWZGLOONOT-JWQCQUIFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 451.61, ALogP 3.31, HBA 5, HBD 4, PSA 84.83, QED 0.54
Compound (SMILES): CC(C)[C@@H](CN1CCC(C)(c2cccc(F)c2)CC1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1
InChIKey: YXEYEIMEKLYKKR-JWQCQUIFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG
Measurement: Ki = 4237 nM (pChEMBL 5.369999885559082)
Descriptors: MW 453.6, ALogP 3.74, HBA 4, HBD 3, PSA 64.6, QED 0.62
Compound (SMILES): CCC(C)[C@@H](CN1CCC(C)(c2cccc(F)c2)CC1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1
InChIKey: ZNIBWXZDUNBMBR-VTFDQJKESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG
Measurement: Ki = 1666 nM (pChEMBL 5.78000020980835)
Descriptors: MW 467.63, ALogP 4.13, HBA 4, HBD 3, PSA 64.6, QED 0.57
Compound (SMILES): O=C(Nc1nnc(-c2ccncc2)s1)c1cc(=O)[nH]c2ccccc12
InChIKey: COLHTAJZZCFZDN-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: Inhibition of recombinant APOBEC3G C321A mutant (unknown origin) expressed in HEK293 cells assessed as reduction in cytosine deaminase activity using 5'-6-FAM and 3'-TAMRA quench molecule tagged cytosine-containing single-stranded DNA substrate incubated for 2 hrs by fluorescence-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.38, ALogP 2.69, HBA 6, HBD 2, PSA 100.63, QED 0.59
Compound (SMILES): CC(=O)/C=C\C(=O)c1cc(C(=O)Nc2nnc(-c3ccncc3)s2)c2ccccc2n1
InChIKey: HJOUTBMLNFVQDG-SREVYHEPSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: Inhibition of APOBEC3G (unknown origin) using ssDNA oligomer 5'-6-FAM-AAA-TAT-TCC-CTA-ATA-GAT-AAT-GTG-A-TAMRA-3' by fluorescence-based deamination HTS assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 429.46, ALogP 3.73, HBA 8, HBD 1, PSA 114.8, QED 0.37
Compound (SMILES): COc1cccc(C(=O)N2CCN(C(=O)c3ccc(-c4ccccn4)cc3)CC2)c1
InChIKey: IORXBTIJLGQAEJ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl (unknown origin) after 60 mins by luminescent kinase assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 401.47, ALogP 3.36, HBA 4, HBD 0, PSA 62.74, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCN(C(=O)c3ccc(-c4ccccn4)cc3)CC2)cc1
InChIKey: DUPLFQNVORQYIK-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl (unknown origin) after 60 mins by luminescent kinase assay
Measurement: IC50 = 1156 nM (pChEMBL 5.940000057220459)
Descriptors: MW 427.55, ALogP 4.64, HBA 3, HBD 0, PSA 53.51, QED 0.61
Compound (SMILES): CN(C)c1cccc(C(=O)N2CCN(C(=O)c3ccc(-c4ccccn4)cc3)CC2)c1
InChIKey: SIEDNESTWKNLEJ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl (unknown origin) after 60 mins by luminescent kinase assay
Measurement: IC50 = 45600 nM (pChEMBL 4.340000152587891)
Descriptors: MW 414.51, ALogP 3.41, HBA 4, HBD 0, PSA 56.75, QED 0.66
Compound (SMILES): O=C(c1ccc(-c2cccnc2)cc1)N1CCN(C(=O)c2cccc(F)c2)CC1
InChIKey: BYQSNNVPDUUJAX-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl (unknown origin) after 60 mins by luminescent kinase assay
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 389.43, ALogP 3.49, HBA 3, HBD 0, PSA 53.51, QED 0.69
Compound (SMILES): COc1cccc(C(=O)N2CCN(C(=O)c3ccc(-c4cccnc4)cc3)CC2)c1
InChIKey: QPTHLYOBUWMTIW-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl (unknown origin) after 60 mins by luminescent kinase assay
Measurement: IC50 = 60670 nM (pChEMBL 4.21999979019165)
Descriptors: MW 401.47, ALogP 3.36, HBA 4, HBD 0, PSA 62.74, QED 0.67
Compound (SMILES): CN(C)c1cccc(C(=O)N2CCN(C(=O)c3ccc(-c4cccnc4)cc3)CC2)c1
InChIKey: QLYLXLMGINIGNP-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl (unknown origin) after 60 mins by luminescent kinase assay
Measurement: IC50 = 10220 nM (pChEMBL 4.989999771118164)
Descriptors: MW 414.51, ALogP 3.41, HBA 4, HBD 0, PSA 56.75, QED 0.66
Compound (SMILES): Cc1ccnc(-c2ccc(C(=O)N3CCN(C(=O)c4cccc(C(F)(F)F)c4)CC3)cc2)c1
InChIKey: BJBTYWHXCARYTA-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl (unknown origin) after 60 mins by luminescent kinase assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 453.46, ALogP 4.67, HBA 3, HBD 0, PSA 53.51, QED 0.58
Compound (SMILES): Cc1ccnc(-c2ccc(C(=O)N3CCN(C(=O)c4cccc(F)c4)CC3)cc2)c1
InChIKey: VTRLXZXATXYBRA-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl (unknown origin) after 60 mins by luminescent kinase assay
Measurement: IC50 = 63300 nM (pChEMBL 4.199999809265137)
Descriptors: MW 403.46, ALogP 3.79, HBA 3, HBD 0, PSA 53.51, QED 0.67
Compound (SMILES): COc1cccc(C(=O)N2CCN(C(=O)c3ccc(-c4cc(C)ccn4)cc3)CC2)c1
InChIKey: CNUQKCFZQUWMFJ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl (unknown origin) after 60 mins by luminescent kinase assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 415.49, ALogP 3.66, HBA 4, HBD 0, PSA 62.74, QED 0.65
Compound (SMILES): Cc1ccnc(-c2ccc(C(=O)N3CCN(C(=O)c4cccc(N(C)C)c4)CC3)cc2)c1
InChIKey: SLRKNQBIECNAAP-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl (unknown origin) after 60 mins by luminescent kinase assay
Measurement: IC50 = 19070 nM (pChEMBL 4.71999979019165)
Descriptors: MW 428.54, ALogP 3.72, HBA 4, HBD 0, PSA 56.75, QED 0.64
Compound (SMILES): COc1cccc(C(=O)N2CCN(C(=O)c3ccc(-c4ccc(C)nc4)cc3)CC2)c1
InChIKey: GPBIUFSBAGPHFC-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl (unknown origin) after 60 mins by luminescent kinase assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 415.49, ALogP 3.66, HBA 4, HBD 0, PSA 62.74, QED 0.65
Compound (SMILES): O=C(c1ccc(-c2cccs2)cc1)N1CCN(C(=O)c2cccc(F)c2)CC1
InChIKey: LBBWEMZHJDSYTR-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl (unknown origin) after 60 mins by luminescent kinase assay
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 394.47, ALogP 4.15, HBA 3, HBD 0, PSA 40.62, QED 0.67
Compound (SMILES): COc1cccc(C(=O)N2CCN(C(=O)c3ccc(-c4cccs4)cc3)CC2)c1
InChIKey: UBKUVHPSYNJMBM-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl (unknown origin) after 60 mins by luminescent kinase assay
Measurement: IC50 = 89700 nM (pChEMBL 4.050000190734863)
Descriptors: MW 406.51, ALogP 4.02, HBA 4, HBD 0, PSA 49.85, QED 0.66
Compound (SMILES): O=C(c1ccc(Br)cc1)N1CCN(C(=O)c2ccc(-c3cccs3)cc2)CC1
InChIKey: BFSMWDPRHAHFSS-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl (unknown origin) after 60 mins by luminescent kinase assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 455.38, ALogP 4.78, HBA 3, HBD 0, PSA 40.62, QED 0.57
Compound (SMILES): CN(C)c1cccc(C(=O)N2CCN(C(=O)c3ccc(-c4cccs4)cc3)CC2)c1
InChIKey: OGRGVSAACLPSGE-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl (unknown origin) after 60 mins by luminescent kinase assay
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 419.55, ALogP 4.08, HBA 4, HBD 0, PSA 43.86, QED 0.64
Compound (SMILES): COc1cccc(C(=O)N2CCN(C(=O)c3ccc(-c4nccs4)cc3)CC2)c1
InChIKey: KCPUHXYDPHVBQZ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl (unknown origin) after 60 mins by luminescent kinase assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 407.5, ALogP 3.42, HBA 5, HBD 0, PSA 62.74, QED 0.66
Compound (SMILES): O=C(c1ccc(Br)cc1)N1CCN(C(=O)c2ccc(-c3nccs3)cc2)CC1
InChIKey: ULMWPPWTYJYKFS-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl (unknown origin) after 60 mins by luminescent kinase assay
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 456.37, ALogP 4.17, HBA 4, HBD 0, PSA 53.51, QED 0.59
Compound (SMILES): CN(C)c1cccc(C(=O)N2CCN(C(=O)c3ccc(-c4nccs4)cc3)CC2)c1
InChIKey: ISYYQVFVJNYTJG-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl (unknown origin) after 60 mins by luminescent kinase assay
Measurement: IC50 = 1837 nM (pChEMBL 5.739999771118164)
Descriptors: MW 420.54, ALogP 3.47, HBA 5, HBD 0, PSA 56.75, QED 0.65
Compound (SMILES): c1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccccc3[nH]2)cc1
InChIKey: PQZOJXYSZWLDNP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 min to 72 hrs by stopped flow CO2 hydrase assay
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 336.4, ALogP 5.08, HBA 3, HBD 1, PSA 46.5, QED 0.5
Compound (SMILES): Fc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccccc3[nH]2)cc1
InChIKey: IIENEOKAKZAFCH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 min to 72 hrs by stopped flow CO2 hydrase assay
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 354.39, ALogP 5.22, HBA 3, HBD 1, PSA 46.5, QED 0.48
Compound (SMILES): Clc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccccc3[nH]2)cc1
InChIKey: AYJWEYGACPJTGR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 min to 72 hrs by stopped flow CO2 hydrase assay
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 370.84, ALogP 5.74, HBA 3, HBD 1, PSA 46.5, QED 0.44
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccccc3[nH]2)cc1
InChIKey: OIURMUZLFZOZIM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 min to 72 hrs by stopped flow CO2 hydrase assay
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 366.42, ALogP 5.09, HBA 4, HBD 1, PSA 55.73, QED 0.48
Compound (SMILES): NC(=S)N/N=C(/COc1ccc(Br)cc1)c1ccc(-c2ccccc2)cc1
InChIKey: BTHJRCKLXSZPTD-GFMRDNFCSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi catalytic activity of cruzain using Z-FR-AMC as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 440.37, ALogP 4.73, HBA 3, HBD 2, PSA 59.64, QED 0.33
Compound (SMILES): NC(=S)N/N=C(\COc1ccc(F)cc1)c1ccc(Br)cc1
InChIKey: VTLIIBYXHVAVLU-XMHGGMMESA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi catalytic activity of cruzain using Z-FR-AMC as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 382.26, ALogP 3.2, HBA 3, HBD 2, PSA 59.64, QED 0.47
Compound (SMILES): NC(=S)N/N=C(\COc1ccc(F)c(Cl)c1)c1ccc(Br)cc1
InChIKey: CFGBSMWQWZZBHK-XSFVSMFZSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi catalytic activity of cruzain using Z-FR-AMC as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 416.7, ALogP 3.86, HBA 3, HBD 2, PSA 59.64, QED 0.44
Compound (SMILES): NC(=S)N/N=C(\COc1ccc(Cl)c(Cl)c1)c1ccc(Br)cc1
InChIKey: KFDNVAHJNZRUET-XSFVSMFZSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi catalytic activity of cruzain using Z-FR-AMC as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 433.16, ALogP 4.37, HBA 3, HBD 2, PSA 59.64, QED 0.42
Compound (SMILES): CC(C)c1nn(C)cc1-c1nc2cc(Br)cnc2[nH]1
InChIKey: XYHWYOLLASBNRO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human PAK4 using myelin basic protein as substrate incubated for 40 mins by scintillation counting method in presence of gamma[33P]ATP
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 320.19, ALogP 3.24, HBA 4, HBD 1, PSA 59.39, QED 0.79
Compound (SMILES): CC(C)c1nn(C)cc1-c1nc2c(N3CCN(Cc4cccnc4)CC3)c(Br)cnc2[nH]1
InChIKey: PTQAIHDTNUFGOQ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of Tyk2 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 495.43, ALogP 3.96, HBA 7, HBD 1, PSA 78.76, QED 0.45
Compound (SMILES): COC(=O)c1cccc(NC(=O)C2(CN)CCN(c3ncnc4[nH]cc(C)c34)CC2)c1
InChIKey: KFGVCKLINBSYTQ-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) by radiometric assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 422.49, ALogP 2.24, HBA 7, HBD 3, PSA 126.23, QED 0.54
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCC(CN(C)C)(C(=O)Nc4cccc(OC(=O)N(C)C)c4)CC3)c12
InChIKey: PUQFAZBAPCKZKN-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) by radiometric assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 479.59, ALogP 3.11, HBA 7, HBD 2, PSA 106.69, QED 0.56
Compound (SMILES): COC(=O)c1cccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4[nH]cc(C)c34)CC2)c1
InChIKey: UXIGAYGUDGBPOS-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) by radiometric assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 450.54, ALogP 2.84, HBA 7, HBD 2, PSA 103.45, QED 0.56
Compound (SMILES): COC(=O)c1cccc(NC(=O)C2(N)CCN(c3ncnc4[nH]cc(C)c34)CC2)c1
InChIKey: LBMPEUDJKWLTOC-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) by radiometric assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 408.46, ALogP 1.99, HBA 7, HBD 3, PSA 126.23, QED 0.56
Compound (SMILES): COC(=O)c1cccc(NC(=O)C2(N(C)C)CCN(c3ncnc4[nH]cc(C)c34)CC2)c1
InChIKey: DEEIBAOTOOOOIG-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) by radiometric assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 436.52, ALogP 2.59, HBA 7, HBD 2, PSA 103.45, QED 0.59
Compound (SMILES): COC(=O)COc1cccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4[nH]cc(C)c34)CC2)c1
InChIKey: DRRUMZPUGPNKLX-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) by radiometric assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 480.57, ALogP 2.61, HBA 8, HBD 2, PSA 112.68, QED 0.47
Compound (SMILES): COC(=O)Cc1cccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4[nH]cc(C)c34)CC2)c1
InChIKey: QSSKKSGGXPWDPC-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) by radiometric assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 464.57, ALogP 2.77, HBA 7, HBD 2, PSA 103.45, QED 0.52
Compound (SMILES): COC(=O)c1ccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4[nH]cc(C)c34)CC2)cc1
InChIKey: SNUDLLACDRMNDB-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) by radiometric assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 450.54, ALogP 2.84, HBA 7, HBD 2, PSA 103.45, QED 0.56
Compound (SMILES): CCCOC(=O)c1cccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4[nH]cc(C)c34)CC2)c1
InChIKey: PQVIVJUHYDLYRA-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) by radiometric assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 478.6, ALogP 3.62, HBA 7, HBD 2, PSA 103.45, QED 0.48
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCC(CN(C)C)(C(=O)Nc4cccc(C(=O)OC(C)C)c4)CC3)c12
InChIKey: UMDIEKHQTFPTBH-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) by radiometric assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 478.6, ALogP 3.62, HBA 7, HBD 2, PSA 103.45, QED 0.5
Compound (SMILES): CCC(C)OC(=O)c1cccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4[nH]cc(C)c34)CC2)c1
InChIKey: ZCVGUOHAEJQFRY-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) by radiometric assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 492.62, ALogP 4.01, HBA 7, HBD 2, PSA 103.45, QED 0.46
Compound (SMILES): C#CCOC(=O)c1cccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4[nH]cc(C)c34)CC2)c1
InChIKey: HFBCKXXEXNDPEJ-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) by radiometric assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 474.57, ALogP 2.84, HBA 7, HBD 2, PSA 103.45, QED 0.4
Compound (SMILES): COC(=O)c1cccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4[nH]ccc34)CC2)c1
InChIKey: SOGKOUURZPAQPP-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) by radiometric assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 436.52, ALogP 2.53, HBA 7, HBD 2, PSA 103.45, QED 0.57
Compound (SMILES): COC(=O)c1cccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4[nH]ncc34)CC2)c1
InChIKey: VUTDBZFATUOXQL-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) by radiometric assay
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 437.5, ALogP 1.93, HBA 8, HBD 2, PSA 116.34, QED 0.56
Compound (SMILES): COC(=O)c1cccc(NC(=O)C2(CN(C)C)CCN(c3ccnc4[nH]ncc34)CC2)c1
InChIKey: UMQNZSBIZJEBSD-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) by radiometric assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 436.52, ALogP 2.53, HBA 7, HBD 2, PSA 103.45, QED 0.57
Compound (SMILES): COC(=O)c1cccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4c3CC(=O)N4)CC2)c1
InChIKey: SGTQAYSNMALFSG-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) by radiometric assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 452.52, ALogP 1.54, HBA 8, HBD 2, PSA 116.76, QED 0.63
Compound (SMILES): COC(=O)c1cccc(NC(=O)C2(N)CCN(c3ncnc4[nH]ccc34)CC2)c1
InChIKey: NEAFSODAYAUEGX-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) by radiometric assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 394.44, ALogP 1.68, HBA 7, HBD 3, PSA 126.23, QED 0.57
Compound (SMILES): COC(=O)c1cccc(NC(=O)C2(N)CCN(c3ccncn3)CC2)c1
InChIKey: AUHOGGLIKKHJMN-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) by radiometric assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 355.4, ALogP 1.2, HBA 7, HBD 2, PSA 110.44, QED 0.79
Compound (SMILES): COC(=O)c1cccc(NC(=O)C2(N)CCN(c3cc(N)ncn3)CC2)c1
InChIKey: WLWQRWYWHSJFFX-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) by radiometric assay
Measurement: IC50 = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 370.41, ALogP 0.78, HBA 8, HBD 3, PSA 136.46, QED 0.67
Compound (SMILES): COC(=O)c1cccc(NC(=O)C2(N)CCN(c3ccnc(N)n3)CC2)c1
InChIKey: IDQFWWKUZNCJCP-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) by radiometric assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 370.41, ALogP 0.78, HBA 8, HBD 3, PSA 136.46, QED 0.67
Compound (SMILES): COC(=O)c1cccc(NC(=O)C2(N)CCN(c3cc(NC(C)=O)ncn3)CC2)c1
InChIKey: WRWOUEHJMWGBKY-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) by radiometric assay
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 412.45, ALogP 1.16, HBA 8, HBD 3, PSA 139.54, QED 0.62
Compound (SMILES): COC(=O)c1cccc(NC(=O)C2(N)CCN(c3ccnc(NC(C)=O)n3)CC2)c1
InChIKey: DFNYHODYPRNKAK-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.45, ALogP 1.16, HBA 8, HBD 3, PSA 139.54, QED 0.62
Compound (SMILES): COC(=O)c1cccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4[nH]cc(C#N)c34)CC2)c1
InChIKey: UVPTTYAFVRRFMP-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) by radiometric assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 461.53, ALogP 2.4, HBA 8, HBD 2, PSA 127.24, QED 0.54
Compound (SMILES): COC(=O)c1cccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4[nH]cc(F)c34)CC2)c1
InChIKey: HXOGWFKVKCOUQG-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) by radiometric assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 454.51, ALogP 2.67, HBA 7, HBD 2, PSA 103.45, QED 0.55
Compound (SMILES): COC(=O)c1cccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4[nH]c(C)cc34)CC2)c1
InChIKey: SXLCBECQMMDJSN-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) by radiometric assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 450.54, ALogP 2.84, HBA 7, HBD 2, PSA 103.45, QED 0.56
Compound (SMILES): COC(=O)c1cccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4[nH]c(C)c(C)c34)CC2)c1
InChIKey: RKAKGPYRNHXPDK-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) by radiometric assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 464.57, ALogP 3.15, HBA 7, HBD 2, PSA 103.45, QED 0.54
Compound (SMILES): Cc1[nH]c2ncnc(N3CCC(CN(C)C)(C(=O)Nc4cccc(OC(=O)N(C)C)c4)CC3)c2c1C
InChIKey: PRNCXCNGOBQGGJ-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) by radiometric assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 493.61, ALogP 3.42, HBA 7, HBD 2, PSA 106.69, QED 0.54
Compound (SMILES): CC(C)N1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccccc3)cc2)CC1
InChIKey: AEEYORYVZURZQF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERZ8
Assay: Antagonist activity at rat TRPV4 receptor expressed in HEK293 cells assessed as inhibition of EC80 of 4alpha-PDD-stimulated calcium flux after 10 mins
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 387.51, ALogP 2.65, HBA 4, HBD 1, PSA 69.72, QED 0.86
Compound (SMILES): CC(C)N1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(-c4ccccn4)cc3)cc2)CC1
InChIKey: HRZAGAILOLRXSQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERZ8
Assay: Antagonist activity at rat TRPV4 receptor expressed in HEK293 cells assessed as inhibition of EC80 of 4alpha-PDD-stimulated calcium flux after 10 mins
Measurement: IC50 = 6490 nM (pChEMBL 5.190000057220459)
Descriptors: MW 464.59, ALogP 3.72, HBA 5, HBD 1, PSA 82.61, QED 0.6
Compound (SMILES): CC(C)N1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(-c4ncccc4Cl)cc3)cc2)CC1
InChIKey: UGCFKPPYWIWBCC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERZ8
Assay: Antagonist activity at rat TRPV4 receptor expressed in HEK293 cells assessed as inhibition of EC80 of 4alpha-PDD-stimulated calcium flux after 10 mins
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 499.04, ALogP 4.37, HBA 5, HBD 1, PSA 82.61, QED 0.55
Compound (SMILES): CC(C)N1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)CC1
InChIKey: PYHXVRKSQDWXQT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERZ8
Assay: Antagonist activity at rat TRPV4 receptor expressed in HEK293 cells assessed as inhibition of EC80 of 4alpha-PDD-stimulated calcium flux after 10 mins
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 443.61, ALogP 3.95, HBA 4, HBD 1, PSA 69.72, QED 0.76
Compound (SMILES): CC(C)N1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)CC1
InChIKey: YROPNRUDQUOOPK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERZ8
Assay: Antagonist activity at rat TRPV4 receptor expressed in HEK293 cells assessed as inhibition of EC80 of 4alpha-PDD-stimulated calcium flux after 10 mins
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 455.5, ALogP 3.67, HBA 4, HBD 1, PSA 69.72, QED 0.75
Compound (SMILES): CC(C)N1CCN(S(=O)(=O)c2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2)CC1
InChIKey: PWIYPVAYSYHZKP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERZ8
Assay: Antagonist activity at rat TRPV4 receptor expressed in HEK293 cells assessed as inhibition of EC80 of 4alpha-PDD-stimulated calcium flux after 10 mins
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 455.5, ALogP 3.67, HBA 4, HBD 1, PSA 69.72, QED 0.75
Compound (SMILES): CC(C)N1CCN(S(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)cc2)CC1
InChIKey: KPSDYCNOHQFWBV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERZ8
Assay: Antagonist activity at rat TRPV4 receptor expressed in HEK293 cells assessed as inhibition of EC80 of 4alpha-PDD-stimulated calcium flux after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.56, ALogP 3.22, HBA 5, HBD 1, PSA 86.79, QED 0.67
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)CC1
InChIKey: XWEFJGFRMURPJD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERZ8
Assay: Antagonist activity at rat TRPV4 receptor expressed in HEK293 cells assessed as inhibition of EC80 of 4alpha-PDD-stimulated calcium flux after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.45, ALogP 4.12, HBA 3, HBD 1, PSA 52.65, QED 0.81
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIKey: PHJSLRWVEGAQCS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERZ8
Assay: Antagonist activity at rat TRPV4 receptor expressed in HEK293 cells assessed as inhibition of EC80 of 4alpha-PDD-stimulated calcium flux after 10 mins
Measurement: IC50 = 5740 nM (pChEMBL 5.239999771118164)
Descriptors: MW 372.37, ALogP 3.21, HBA 3, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): CC(C)N1CCCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)CC1
InChIKey: JSYXSYSDWUBYQV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 receptor expressed in HEK293 cells assessed as inhibition of EC80 of 4alpha-PDD-stimulated calcium flux after 10 mins
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 469.53, ALogP 4.06, HBA 4, HBD 1, PSA 69.72, QED 0.72
Compound (SMILES): CN(C)C1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)CC1
InChIKey: SZBRLUOEGXOUIA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 receptor expressed in HEK293 cells assessed as inhibition of EC80 of 4alpha-PDD-stimulated calcium flux after 10 mins
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 455.5, ALogP 3.67, HBA 4, HBD 1, PSA 69.72, QED 0.75
Compound (SMILES): CCN(CC)C1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)CC1
InChIKey: ZMZNMRJHXUNOEL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 receptor expressed in HEK293 cells assessed as inhibition of EC80 of 4alpha-PDD-stimulated calcium flux after 10 mins
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 483.56, ALogP 4.45, HBA 4, HBD 1, PSA 69.72, QED 0.63
Compound (SMILES): CCN(C)C1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)CC1
InChIKey: LSODJFCENFGAMG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 receptor expressed in HEK293 cells assessed as inhibition of EC80 of 4alpha-PDD-stimulated calcium flux after 10 mins
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 469.53, ALogP 4.06, HBA 4, HBD 1, PSA 69.72, QED 0.69
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCN(C3CCCC3)CC2)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: RBKXIFTYFRZIND-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 receptor expressed in HEK293 cells assessed as inhibition of EC80 of 4alpha-PDD-stimulated calcium flux after 10 mins
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 481.54, ALogP 4.21, HBA 4, HBD 1, PSA 69.72, QED 0.69
Compound (SMILES): CC(C)N1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(S(F)(F)(F)(F)F)cc3)cc2)CC1
InChIKey: LXVDSGFXMXYFGL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERZ8
Assay: Antagonist activity at rat TRPV4 receptor expressed in HEK293 cells assessed as inhibition of EC80 of 4alpha-PDD-stimulated calcium flux after 10 mins
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 513.55, ALogP 5.31, HBA 4, HBD 1, PSA 69.72, QED 0.53
Compound (SMILES): CC(C)N1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3F)cc2)CC1
InChIKey: WSFUPQUIXPXWMK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERZ8
Assay: Antagonist activity at rat TRPV4 receptor expressed in HEK293 cells assessed as inhibition of EC80 of 4alpha-PDD-stimulated calcium flux after 10 mins
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 473.49, ALogP 3.81, HBA 4, HBD 1, PSA 69.72, QED 0.67
Compound (SMILES): CC(C)N1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3C(F)(F)F)cc2)CC1
InChIKey: WEGWEPDJXGVTOV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERZ8
Assay: Antagonist activity at rat TRPV4 receptor expressed in HEK293 cells assessed as inhibition of EC80 of 4alpha-PDD-stimulated calcium flux after 10 mins
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 523.5, ALogP 4.69, HBA 4, HBD 1, PSA 69.72, QED 0.58
Compound (SMILES): CC(C)N1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)CC1
InChIKey: KORKKQLDGMHNKO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 receptor expressed in HEK293 cells assessed as inhibition of menthol-stimulated calcium flux after 10 mins
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 500.5, ALogP 3.58, HBA 6, HBD 1, PSA 112.86, QED 0.48
Compound (SMILES): CC(C)N1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3N)cc2)CC1
InChIKey: ASXXXKKFWFXHCU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERZ8
Assay: Antagonist activity at rat TRPV4 receptor expressed in HEK293 cells assessed as inhibition of EC80 of 4alpha-PDD-stimulated calcium flux after 10 mins
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 470.52, ALogP 3.25, HBA 5, HBD 2, PSA 95.74, QED 0.65
Compound (SMILES): COc1nn(Cc2ccc(NC(=O)c3ccccc3)cc2)c(=O)o1
InChIKey: RNMXDOINOBDDHI-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL expressed in HEK293 cells pre-incubated for 10 mins before 2-AG substrate addition by HPLC method
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 325.32, ALogP 2.15, HBA 6, HBD 1, PSA 86.36, QED 0.78
Compound (SMILES): COc1nn(Cc2cccc(OCc3ccccc3)c2)c(=O)o1
InChIKey: ZZCFHWVVOIYUPY-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL expressed in HEK293 cells pre-incubated for 10 mins before 2-AG substrate addition by HPLC method
Measurement: IC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 312.32, ALogP 2.47, HBA 6, HBD 0, PSA 66.49, QED 0.7
Compound (SMILES): COc1nn(Cc2ccc(OCc3ccccc3)cc2)c(=O)o1
InChIKey: FIJCLIUDXNOIRR-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL expressed in HEK293 cells pre-incubated for 10 mins before 2-AG substrate addition by HPLC method
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 312.32, ALogP 2.47, HBA 6, HBD 0, PSA 66.49, QED 0.7
Compound (SMILES): COC(=O)c1cccc(Cn2nc(OC)oc2=O)c1
InChIKey: KFEKUNAXCTXUQK-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV23
Assay: Inhibition of human ABHD6 expressed in HEK293 cells assessed as reduction in glycerol production from 1-AG hydrolysis pre-incubated for 30 mins before 1-AG substrate addition and measured 90 mins post substrate addition by fluorescence method
Measurement: IC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 264.24, ALogP 0.68, HBA 7, HBD 0, PSA 83.56, QED 0.75
Compound (SMILES): COC(=O)c1ccc(Cn2nc(OC)oc2=O)cc1
InChIKey: MRHAKBQFSSMSNA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in COS7 cell membranes pre-incubated for 10 mins before [3H]-AEA substrate addition by liquid scintillation counting
Measurement: IC50 = 6760 nM (pChEMBL 5.170000076293945)
Descriptors: MW 264.24, ALogP 0.68, HBA 7, HBD 0, PSA 83.56, QED 0.75
Compound (SMILES): COc1nn(Cc2cccc(C(F)(F)F)c2)c(=O)o1
InChIKey: CGKWLHNTAWLNMM-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV23
Assay: Inhibition of human ABHD6 expressed in HEK293 cells assessed as reduction in glycerol production from 1-AG hydrolysis pre-incubated for 30 mins before 1-AG substrate addition and measured 90 mins post substrate addition by fluorescence method
Measurement: IC50 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 274.2, ALogP 1.91, HBA 5, HBD 0, PSA 57.26, QED 0.86
Compound (SMILES): CN(C(=O)Oc1nsnc1N1CCOCC1)C1CCCCCCC1
InChIKey: WKSHMJCYWFOADB-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV23
Assay: Inhibition of human ABHD6 expressed in HEK293 cells assessed as reduction in glycerol production from 1-AG hydrolysis pre-incubated for 30 mins before 1-AG substrate addition and measured 90 mins post substrate addition by fluorescence method
Measurement: IC50 = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 354.48, ALogP 2.92, HBA 7, HBD 0, PSA 67.79, QED 0.83
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)c2ccc3ncc(C(N)=O)c(Nc4ccc(Cl)cc4)c3c2)cc1
InChIKey: JMDDILOQKYWRNN-LHHJGKSTSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor kinase (unknown origin) using [33P]-ATP after 20 to 30 mins by radiometric assay
Measurement: IC50 = 5283 nM (pChEMBL 5.28000020980835)
Descriptors: MW 470.96, ALogP 5.69, HBA 5, HBD 2, PSA 88.32, QED 0.27
Compound (SMILES): NC(=O)c1cnc2ccc(C(=O)/C=C/c3ccc(Cl)cc3)cc2c1Nc1ccc(Br)cc1
InChIKey: VZWFMKNQIBUWGS-KGVSQERTSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor kinase (unknown origin) using [33P]-ATP after 20 to 30 mins by radiometric assay
Measurement: IC50 = 4824 nM (pChEMBL 5.320000171661377)
Descriptors: MW 506.79, ALogP 6.39, HBA 4, HBD 2, PSA 85.08, QED 0.23
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3cc(F)c(Cl)c(Cl)c3)c2c1
InChIKey: GGBRHDVTKTXRBX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor kinase (unknown origin) using [33P]-ATP after 20 to 30 mins by radiometric assay
Measurement: IC50 = 0.037 nM (pChEMBL 10.430000305175781)
Descriptors: MW 377.21, ALogP 4.94, HBA 4, HBD 2, PSA 66.91, QED 0.5
Compound (SMILES): COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)NCCc4cccc(F)c4)cc3C2)c1
InChIKey: XEIUUMULWZILRT-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of DGAT2 (unknown origin) using [1-14C]decanoyl-CoA and didecanoyl-sn-glycerol substrates incubated for 40 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 468.55, ALogP 3.44, HBA 4, HBD 1, PSA 75.71, QED 0.55
Compound (SMILES): COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)N(C)CCc4cccc(F)c4)cc3C2)c1
InChIKey: ICQFQLQNFMRRHO-UHFFFAOYSA-N
Target: Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q09327
Assay: Inhibition of MGAT3 (unknown origin) assessed effect on incorporation of [1-14C]decanoyl moiety into triacylglycerol using [1-14C]decanoyl-CoA and 1,2-didecanoyl-sn-glycerol as substrates pre-incubated for 30 mins before substrate addition
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 482.58, ALogP 3.78, HBA 4, HBD 0, PSA 66.92, QED 0.49
Compound (SMILES): COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(C)n4)cc3C2)c1
InChIKey: VHUSJVLSWADZEZ-UHFFFAOYSA-N
Target: Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q09327
Assay: Inhibition of MGAT3 (unknown origin) assessed effect on incorporation of [1-14C]decanoyl moiety into triacylglycerol using [1-14C]decanoyl-CoA and 1,2-didecanoyl-sn-glycerol as substrates pre-incubated for 30 mins before substrate addition
Measurement: IC50 = 3837 nM (pChEMBL 5.420000076293945)
Descriptors: MW 427.49, ALogP 1.71, HBA 7, HBD 1, PSA 106.42, QED 0.64
Compound (SMILES): COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(-c5ccccc5)n4)cc3C2)c1
InChIKey: ZKPCQQJNPFDGAQ-UHFFFAOYSA-N
Target: Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q09327
Assay: Inhibition of MGAT3 (unknown origin) assessed effect on incorporation of [1-14C]decanoyl moiety into triacylglycerol using [1-14C]decanoyl-CoA and 1,2-didecanoyl-sn-glycerol as substrates pre-incubated for 30 mins before substrate addition
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 489.56, ALogP 3.16, HBA 7, HBD 1, PSA 106.42, QED 0.43
Compound (SMILES): COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(-c5ccc(F)cc5)n4)cc3C2)c1
InChIKey: MMIVSGRTVAIABY-UHFFFAOYSA-N
Target: Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q09327
Assay: Inhibition of MGAT3 (unknown origin) assessed effect on incorporation of [1-14C]decanoyl moiety into triacylglycerol using [1-14C]decanoyl-CoA and 1,2-didecanoyl-sn-glycerol as substrates pre-incubated for 30 mins before substrate addition
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 507.55, ALogP 3.3, HBA 7, HBD 1, PSA 106.42, QED 0.41
Compound (SMILES): COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(C(C)C)n4)cc3C2)c1
InChIKey: BKDWQJQLUAPSEF-UHFFFAOYSA-N
Target: Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q09327
Assay: Inhibition of MGAT3 (unknown origin) assessed effect on incorporation of [1-14C]decanoyl moiety into triacylglycerol using [1-14C]decanoyl-CoA and 1,2-didecanoyl-sn-glycerol as substrates pre-incubated for 30 mins before substrate addition
Measurement: IC50 = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 455.54, ALogP 2.75, HBA 7, HBD 1, PSA 106.42, QED 0.59
Compound (SMILES): COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(C5CCC5)n4)cc3C2)c1
InChIKey: GRXCLNMCJWKTAT-UHFFFAOYSA-N
Target: Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q09327
Assay: Inhibition of MGAT3 (unknown origin) assessed effect on incorporation of [1-14C]decanoyl moiety into triacylglycerol using [1-14C]decanoyl-CoA and 1,2-didecanoyl-sn-glycerol as substrates pre-incubated for 30 mins before substrate addition
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 467.55, ALogP 2.9, HBA 7, HBD 1, PSA 106.42, QED 0.57
Compound (SMILES): COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(C5COC5)n4)cc3C2)c1
InChIKey: FWHOGKGECLFNKI-UHFFFAOYSA-N
Target: Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q09327
Assay: Inhibition of MGAT3 (unknown origin) assessed effect on incorporation of [1-14C]decanoyl moiety into triacylglycerol using [1-14C]decanoyl-CoA and 1,2-didecanoyl-sn-glycerol as substrates pre-incubated for 30 mins before substrate addition
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 469.52, ALogP 1.74, HBA 8, HBD 1, PSA 115.65, QED 0.56
Compound (SMILES): COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(C5CCCOC5)n4)cc3C2)c1
InChIKey: YWLMZNHPPMZFAA-UHFFFAOYSA-N
Target: Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q09327
Assay: Inhibition of MGAT3 (unknown origin) assessed effect on incorporation of [1-14C]decanoyl moiety into triacylglycerol using [1-14C]decanoyl-CoA and 1,2-didecanoyl-sn-glycerol as substrates pre-incubated for 30 mins before substrate addition
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 497.58, ALogP 2.52, HBA 8, HBD 1, PSA 115.65, QED 0.53
Compound (SMILES): COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(C5CC(F)(F)C5)n4)cc3C2)c1
InChIKey: HDOWDUOKCODCGN-UHFFFAOYSA-N
Target: Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q09327
Assay: Inhibition of MGAT3 (unknown origin) assessed effect on incorporation of [1-14C]decanoyl moiety into triacylglycerol using [1-14C]decanoyl-CoA and 1,2-didecanoyl-sn-glycerol as substrates pre-incubated for 30 mins before substrate addition
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 503.53, ALogP 3.14, HBA 7, HBD 1, PSA 106.42, QED 0.53
Compound (SMILES): C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=CC3=C5CC(C)(C)CC[C@]5(CO)[C@@H](O)C[C@]34C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
InChIKey: WRYJYFCCMSVEPQ-MNIDVGFKSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15245
Assay: Inhibition of OCT1(unknown origin)-mediated ASP+ uptake in HEK293 cells expressing OCT1 using ASP+ as substrate incubated for 5 mins
Measurement: IC50 = 35180 nM (pChEMBL 4.449999809265137)
Descriptors: MW 780.99, ALogP 1.68, HBA 13, HBD 9, PSA 218.99, QED 0.17
Compound (SMILES): CC[Si](CC)(CC)O[C@@H]1CCC[C@@H]2[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]2(C)CO
InChIKey: HCEBHRBVUGDERV-UQUMJBAASA-N
Target: Protein phosphatase 1D (SINGLE PROTEIN), Homo sapiens
UniProt: O15297
Assay: Inhibition of His-tagged PPM1D (1 to 420 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells using Ac-VEPPLS(P)QETFSDLW-NH2 substrate
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 442.83
Compound (SMILES): CC[Si](CC)(CC)O[C@@H]1CCC[C@@H]2[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]2(C)C(=O)O
InChIKey: WYYKYBVYKSTHEV-RSBOXOOMSA-N
Target: Protein phosphatase 1D (SINGLE PROTEIN), Homo sapiens
UniProt: O15297
Assay: Inhibition of His-tagged PPM1D (1 to 420 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells using Ac-VEPPLS(P)QETFSDLW-NH2 substrate
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 456.82
Compound (SMILES): Cc1ncc(Cl)cc1NCc1ccc(C(=O)N[C@@H](CC2CCCC2)C(=O)NC2CC2)s1
InChIKey: IVDUVEGCMXCMSO-FQEVSTJZSA-N
Target: Protein phosphatase 1D (SINGLE PROTEIN), Homo sapiens
UniProt: O15297
Assay: Inhibition of His-tagged PPM1D (1 to 420 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells using Ac-VEPPLS(P)QETFSDLW-NH2 substrate
Measurement: IC50 = 86.3 nM (pChEMBL 7.059999942779541)
Descriptors: MW 461.03, ALogP 4.67, HBA 5, HBD 3, PSA 83.12, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCCc2ccc(O)c(O)c2)cc1
InChIKey: UMFITWUAMUVHJD-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human catalytic domain of carbonic anhydrase 14 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 336.37, ALogP 0.72, HBA 5, HBD 4, PSA 129.72, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1ccc(S(N)(=O)=O)cc1)CC2
InChIKey: BDKQEENATAIJAQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human catalytic domain of carbonic anhydrase 14 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 376.43, ALogP 1.55, HBA 5, HBD 1, PSA 98.93, QED 0.87