lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(Cc2cnn3ccc(C#N)cc23)CC1
InChIKey: YDSNBISXJJKDQQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.49, ALogP 1.93, HBA 8, HBD 0, PSA 124.85, QED 0.44
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCN(Cc2cnn3ccc(C#N)cc23)CC1
InChIKey: LTNJMQXCQPMCDI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.51, ALogP 2.32, HBA 8, HBD 0, PSA 124.85, QED 0.43
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1C(=O)NC1CN(Cc2cnn3ccc(C#N)cc23)C1
InChIKey: GMCLRJLYXJKKBH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 390.4, ALogP 2.04, HBA 7, HBD 1, PSA 116.57, QED 0.53
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1C(=O)N[C@H]1CCN(Cc2cnn3ccc(C#N)cc23)C1
InChIKey: GTAIAJNEPXXYIE-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 404.43, ALogP 2.43, HBA 7, HBD 1, PSA 116.57, QED 0.52
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1C(=O)N[C@@H]1CCN(Cc2cnn3ccc(C#N)cc23)C1
InChIKey: GTAIAJNEPXXYIE-QGZVFWFLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 404.43, ALogP 2.43, HBA 7, HBD 1, PSA 116.57, QED 0.52
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1C(=O)N[C@H]1CCCN(Cc2cnn3ccc(C#N)cc23)C1
InChIKey: CHZQEZTXBNJLKB-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.46, ALogP 2.82, HBA 7, HBD 1, PSA 116.57, QED 0.5
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1C(=O)N[C@@H]1CCCN(Cc2cnn3ccc(C#N)cc23)C1
InChIKey: CHZQEZTXBNJLKB-GOSISDBHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.46, ALogP 2.82, HBA 7, HBD 1, PSA 116.57, QED 0.5
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1C(=O)NC1CCN(Cc2cnn3ccc(C#N)cc23)CC1
InChIKey: YPZDVICKFMZPOJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.46, ALogP 2.82, HBA 7, HBD 1, PSA 116.57, QED 0.5
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(Cc2cnn3ccc(C#N)cc23)CC1
InChIKey: MYHOYMBKYWNWSV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 404.43, ALogP 2.38, HBA 7, HBD 0, PSA 107.78, QED 0.49
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1-c1nc(-c2cnn3ccc(Br)cc23)cs1
InChIKey: NPLWAYSYIBJAQU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 415.27, ALogP 5.1, HBA 6, HBD 0, PSA 73.33, QED 0.34
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1Cc1nc(-c2cnn3ccc(Br)cc23)cs1
InChIKey: MCUVKXKQXHMEHX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.3, ALogP 5.03, HBA 6, HBD 0, PSA 73.33, QED 0.34
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)C/C=C/c1cnn2ccc(Br)cc12
InChIKey: LMIJAEPPXWCTDH-NSCUHMNNSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 436.29, ALogP 3.8, HBA 6, HBD 0, PSA 94.58, QED 0.45
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(c2cnn3ccc(Br)cc23)C1
InChIKey: LQVKBARVOIWJGS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 465.33, ALogP 3.49, HBA 6, HBD 0, PSA 97.82, QED 0.43
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC(c2cnn3ccc(Br)cc23)C1
InChIKey: KCXDKVAJZGKNIR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 479.36, ALogP 3.88, HBA 6, HBD 0, PSA 97.82, QED 0.42
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(c2cnn3ccc(Br)cc23)CC1
InChIKey: HVJQVTHCASYNAM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 479.36, ALogP 3.88, HBA 6, HBD 0, PSA 97.82, QED 0.42
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1C(=O)N1CCC(c2cnn3ccc(Br)cc23)CC1
InChIKey: MFMUEZOGVNMZEA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 443.3, ALogP 4.33, HBA 5, HBD 0, PSA 80.75, QED 0.45
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC1CN(Cc2cnn3ccc(C#N)cc23)C1
InChIKey: YEWAXQPYHVTIGI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 426.46, ALogP 1.59, HBA 8, HBD 1, PSA 133.64, QED 0.47
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N[C@H]1CCN(Cc2cnn3ccc(C#N)cc23)C1
InChIKey: ZQFBYVCYUBGNOI-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.49, ALogP 1.98, HBA 8, HBD 1, PSA 133.64, QED 0.46
Compound (SMILES): COc1ncccc1CNC1CC1c1ccccc1
InChIKey: NPKNICGBPBZUFV-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using histone H3 (1 to 21) K4(Me1)-biotin peptide as substrate after 30 mins by HTRF assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 254.33, ALogP 2.74, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): Cc1ccc(-c2ncc(OC[C@@H]3CCNC3)cc2-c2ccc(C#N)cc2)cc1
InChIKey: IQVDLEXWAPYWDT-LJQANCHMSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human LSD1/CoREST using histone H3 peptide as substrate by fluorescence polarization assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 369.47, ALogP 4.58, HBA 4, HBD 1, PSA 57.94, QED 0.71
Compound (SMILES): O=C(O)c1ccc(OCc2ccccc2)cc1
InChIKey: AQSCHALQLXXKKC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92570
Assay: Agonist activity at human NOR-1 LBD transiently transfected in HEK293T cells incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 228.25, ALogP 2.96, HBA 2, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): CCCCCc1cc(OC(=O)c2c(O)cc(O)cc2CCCCC)cc(O)c1C(=O)O
InChIKey: BEFYPHLCGVCBFF-UHFFFAOYSA-N
Target: DNA topoisomerase (SINGLE PROTEIN), Yersinia pestis
UniProt: A0A2S9PM60
Assay: Inhibition of Yersinia pestis topoisomerase 1-mediated relaxation of supercoiled plasmid DNA by agarose gel electrophoresis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 430.5, ALogP 5.19, HBA 6, HBD 4, PSA 124.29, QED 0.22
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: UULDEJYFSBSBCA-PRDVVYQQSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of FITC-LDEETGEFL-NH2 from Keap1 Kelch domain (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: EC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1093.15
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccc(C(=O)O)cc2)o1)N/N=C/c1ccc(-c2ccc(C(=O)O)cc2)o1
InChIKey: CKGVUWHGRYRYNE-BMNRKXRESA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) assessed as thermal stabilization by sypro orange dye based thermal shift assay
Measurement: EC50 <= 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 486.44, ALogP 4.27, HBA 7, HBD 4, PSA 166.73, QED 0.21
Compound (SMILES): CCNC(=O)N1Cc2cc(-c3c[nH]nc3C3CC3)cnc2C1
InChIKey: JNWFZQZGJWEPFC-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human hematopoietic prostaglandin D2 synthase by fluorescence polarisation assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 297.36, ALogP 2.39, HBA 3, HBD 2, PSA 73.91, QED 0.91
Compound (SMILES): O=C(NC1CCCC1)N1Cc2cc(-c3c[nH]nc3C3CC3)cnc2C1
InChIKey: JYCOGWKRSNILED-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human hematopoietic prostaglandin D2 synthase by fluorescence polarisation assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 337.43, ALogP 3.32, HBA 3, HBD 2, PSA 73.91, QED 0.9
Compound (SMILES): C#CCOc1ccc(C(=O)c2ccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H](C)C(=O)N[C@@H]3N=C(C4CCCCC4)c4ccccc4NC3=O)cc2)cc1
InChIKey: HBXFXJVDXXQNMN-BPNTXOPJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) using APP substrate assessed as amyloid-beta40 production
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 886.06, ALogP 6.85, HBA 8, HBD 5, PSA 175.29, QED 0.05
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H]1N=C(C2CCCCC2)c2ccccc2NC1=O
InChIKey: MKHGYZOIWHXDGL-TUYBRNEQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) using APP substrate assessed as amyloid-beta40 production
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 723.91, ALogP 5.7, HBA 7, HBD 5, PSA 158.22, QED 0.15
Compound (SMILES): O=C(Nc1ccccc1)c1c(NC(=O)C(F)(F)F)sc2c1CCCCC2
InChIKey: PRBJMPPJVJEDLT-UHFFFAOYSA-N
Target: Anoctamin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQ90
Assay: Inhibition of human TMEM16B expressed in FRT cells co-expressing iodide sensitive fluorescent protein YFP-H148Q/I152L/F46L assessed as reduction in ATP-induced Ca2+ activation-mediated chloride current by measuring decrease in iodide influx preincubated for 10 mins followed by ATP/iodide addition by fluorescence assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 382.41, ALogP 4.77, HBA 3, HBD 2, PSA 58.2, QED 0.75
Compound (SMILES): Cc1cccc(Nc2nccc(-c3ccc(Cl)cc3Cl)n2)c1
InChIKey: LKICMQMHZFJRET-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 330.22, ALogP 5.5, HBA 3, HBD 1, PSA 37.81, QED 0.69
Compound (SMILES): COc1cccc(Nc2nccc(-c3ccc(Cl)cc3Cl)n2)c1
InChIKey: NALORHJERVJDAK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 346.22, ALogP 5.2, HBA 4, HBD 1, PSA 47.04, QED 0.71
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2nccc(-c3ccc(Cl)cc3Cl)n2)cc1
InChIKey: SHRSCPGVKMSERI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 361.19, ALogP 5.1, HBA 5, HBD 1, PSA 80.95, QED 0.52
Compound (SMILES): Clc1ccc(Nc2nccc(-c3ccc(Cl)cc3Cl)n2)c(Cl)c1
InChIKey: GWLGINJPBRZAAF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 385.08, ALogP 6.5, HBA 3, HBD 1, PSA 37.81, QED 0.56
Compound (SMILES): COc1ccc(-c2ccnc(Nc3cccc(OC)c3)n2)cc1
InChIKey: ZLBNSSWEZVXZQS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta
Measurement: IC50 = 729 nM (pChEMBL 6.139999866485596)
Descriptors: MW 307.35, ALogP 3.9, HBA 5, HBD 1, PSA 56.27, QED 0.77
Compound (SMILES): COc1ccc(-c2ccnc(Nc3ccc(Cl)cc3)n2)cc1
InChIKey: OHGBILNRIZCPCO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta
Measurement: IC50 = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 311.77, ALogP 4.55, HBA 4, HBD 1, PSA 47.04, QED 0.77
Compound (SMILES): COc1ccc(-c2ccnc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1
InChIKey: PPLNMTFNEBUKKS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha
Measurement: IC50 = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 322.32, ALogP 3.8, HBA 6, HBD 1, PSA 90.18, QED 0.57
Compound (SMILES): COc1ccc(-c2ccnc(Nc3ccc(Cl)cc3Cl)n2)cc1
InChIKey: ULERWCNJDXHBHV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta
Measurement: IC50 = 839 nM (pChEMBL 6.079999923706055)
Descriptors: MW 346.22, ALogP 5.2, HBA 4, HBD 1, PSA 47.04, QED 0.71
Compound (SMILES): Cc1ccc(-c2ccnc(Nc3ccc(Cl)cc3Cl)n2)cc1
InChIKey: LQZGIIGQSOXLGF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 330.22, ALogP 5.5, HBA 3, HBD 1, PSA 37.81, QED 0.69
Compound (SMILES): COc1cccc(Nc2nccc(-c3ccc(F)cc3)n2)c1
InChIKey: ZQVZCIWODXFODZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 295.32, ALogP 4.03, HBA 4, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2nccc(-c3ccc(F)cc3)n2)cc1
InChIKey: HHEABFUWPAVULN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha
Measurement: IC50 = 679 nM (pChEMBL 6.170000076293945)
Descriptors: MW 310.29, ALogP 3.93, HBA 5, HBD 1, PSA 80.95, QED 0.58
Compound (SMILES): COc1cc(Nc2nccc(-c3ccc(Cl)cc3)n2)cc(OC)c1OC
InChIKey: YMFWMHNWDMYUDT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 371.82, ALogP 4.57, HBA 6, HBD 1, PSA 65.5, QED 0.68
Compound (SMILES): Cc1cccc(Nc2nccc(-c3ccc(Br)cc3)n2)c1
InChIKey: UBVJMMRGFSTHSB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha
Measurement: IC50 = 894 nM (pChEMBL 6.050000190734863)
Descriptors: MW 340.22, ALogP 4.96, HBA 3, HBD 1, PSA 37.81, QED 0.73
Compound (SMILES): COc1cccc(Nc2nccc(-c3ccc(Br)cc3)n2)c1
InChIKey: XAZUMZBSSLUNBD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 356.22, ALogP 4.66, HBA 4, HBD 1, PSA 47.04, QED 0.74
Compound (SMILES): CC(C)c1ccccc1Nc1nccc(-c2ccc(Br)cc2)n1
InChIKey: MOWJBNHQTXCUGI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha
Measurement: IC50 = 792 nM (pChEMBL 6.099999904632568)
Descriptors: MW 368.28, ALogP 5.77, HBA 3, HBD 1, PSA 37.81, QED 0.63
Compound (SMILES): Clc1ccc(Nc2nccc(-c3ccc(Br)cc3)n2)cc1
InChIKey: UUGOOXODDDQVBS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha
Measurement: IC50 = 914 nM (pChEMBL 6.039999961853027)
Descriptors: MW 360.64, ALogP 5.3, HBA 3, HBD 1, PSA 37.81, QED 0.69
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2nccc(-c3ccc(Br)cc3)n2)cc1
InChIKey: FOJHLFLQVXKXMT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 371.19, ALogP 4.56, HBA 5, HBD 1, PSA 80.95, QED 0.54
Compound (SMILES): Clc1ccc(Nc2nccc(-c3ccc(Br)cc3)n2)c(Cl)c1
InChIKey: DPDGDQTVVAWRNW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 395.09, ALogP 5.96, HBA 3, HBD 1, PSA 37.81, QED 0.6
Compound (SMILES): COc1cccc(Nc2nccc(-c3ccc(Cl)c(Cl)c3)n2)c1
InChIKey: GGDUGVLSAPTGAT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 346.22, ALogP 5.2, HBA 4, HBD 1, PSA 47.04, QED 0.71
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2nccc(-c3ccc(Cl)c(Cl)c3)n2)cc1
InChIKey: UDMOBMKMUWYXTL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 361.19, ALogP 5.1, HBA 5, HBD 1, PSA 80.95, QED 0.52
Compound (SMILES): Clc1ccc(Nc2nccc(-c3ccc(Cl)c(Cl)c3)n2)c(Cl)c1
InChIKey: CJIYAZOTIULWSH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 385.08, ALogP 6.5, HBA 3, HBD 1, PSA 37.81, QED 0.56
Compound (SMILES): Cc1ncccc1NC(=O)c1ccc2c(c1)CC[C@@H]1C[C@@](O)(C(F)(F)F)CC[C@@]21Cc1ccccc1
InChIKey: QJJBNCHSWFGXML-KEKPKEOLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor (unknown origin) expressed in human ChaGoK1 cells incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 494.56, ALogP 6.16, HBA 3, HBD 2, PSA 62.22, QED 0.46
Compound (SMILES): NC(=O)c1cnc2[nH]ccc2c1N[C@@H]1[C@@H]2CC3C[C@H]1C[C@@](O)(C3)C2
InChIKey: DREIJXJRTLTGJC-ZLBJMMTISA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 326.4, ALogP 2.01, HBA 4, HBD 4, PSA 104.03, QED 0.69
Compound (SMILES): CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
InChIKey: LQBVNQSMGBZMKD-UHFFFAOYSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Binding affinity to Bcl-2 (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 868.46, ALogP 8.66, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): COc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C
InChIKey: NBRBXGKOEOGLOI-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b NS5B RNA dependent RNA polymerase
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 493.59, ALogP 4.02, HBA 6, HBD 2, PSA 110.26, QED 0.44
Compound (SMILES): NC(=O)c1cccc([C@H]2C[C@H]3CC[C@@H](C2)N3CCN(CC2CCCCC2)C(=O)[C@@H](O)CO)c1
InChIKey: ATLYLVPZNWDJBW-KIHHCIJBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from human mu opioid receptor expressed in CHOK1 cell membranes
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 457.62, ALogP 2.26, HBA 5, HBD 3, PSA 107.1, QED 0.53
Compound (SMILES): Cc1ncccc1NC(=O)c1ccc2c(c1)CC[C@@H]1C[C@@](OP(=O)(O)O)(C(F)(F)F)CC[C@@]21Cc1ccccc1
InChIKey: BVXLAHSJXXSWFF-KEKPKEOLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Fluorescence Polarization Ligand Binding Assay: The glucocorticoid receptor fluorescence polarization ligand binding (GRFP) assay is used to evaluate direct binding of testing compounds to full-length glucocorticoid (GR) protein. Reagents for this assay are purchased from Invitrogen in a test kit. A fluorescent labeled GR ligand is used as a fluorescent tracer and test compounds compete with the fluorescent tracer for GR binding. The change in polarization value in the presence of test compounds is due to binding of test compounds to GR and is used to determine IC50 and relative binding affinity of test compounds for GR.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 574.54, ALogP 6.28, HBA 4, HBD 3, PSA 108.75, QED 0.3
Compound (SMILES): NC(=O)c1cccc([C@H]2C[C@H]3CC[C@@H](C2)N3CCN(CC2CCCCC2)C(=O)[C@@H](O)CO)c1.O=S(=O)(O)O
InChIKey: QNFFAKFVKCGLPK-WTKDUOFSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from human mu opioid receptor expressed in CHOK1 cell membranes
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 457.62, ALogP 2.26, HBA 5, HBD 3, PSA 107.1, QED 0.53
Compound (SMILES): Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1
InChIKey: HWGQMRYQVZSGDQ-HZPDHXFCSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human PARP2 using [3H]NAD as substrate after 1 min by microplate scintillation counting analysis
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 380.36, ALogP 2.63, HBA 6, HBD 2, PSA 88.49, QED 0.56
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc(S(C)(=O)=O)cc1C(F)(F)F
InChIKey: GFPPXZDRVCSVNR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at DP2 receptor in CD4-positive human TH2 cells assessed as inhibition of DK-PGD2-induced IL-5 production after 6 to 8 hrs
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 426.42, ALogP 3.44, HBA 5, HBD 1, PSA 89.26, QED 0.68
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)oc1Cl
InChIKey: AXTAPYRUEKNRBA-JTQLQIEISA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 429.25, ALogP 3.56, HBA 5, HBD 2, PSA 86.08, QED 0.63
Compound (SMILES): FC(F)(F)c1ccc(N(c2cccnc2)C2CCN(Cc3cccc(C(F)(F)F)c3)CC2)cc1
InChIKey: VVUMTHNDTDZGCY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 479.47, ALogP 6.92, HBA 3, HBD 0, PSA 19.37, QED 0.37
Compound (SMILES): C[Si](C)(C)c1cccc(C(=O)C(F)(F)F)c1
InChIKey: GAPOASFZXBWUGS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae wild type AChE after 60 mins by Ellman assay
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 246.3
Compound (SMILES): CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12C(C[C@@H]4C[C@H]1C(C)(C)O[C@@]2(C/C=C(/C)C(=O)O)C4O)C3=O
InChIKey: CXFIQFGADOTDPF-CMLKYFHXSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 632.79, ALogP 7.11, HBA 7, HBD 3, PSA 122.52, QED 0.2
Compound (SMILES): C[C@H](CCC(=O)Nc1cccc(S(N)(=O)=O)c1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: QHBHZWRZXZZJCT-WVPCZKKUSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 546.77, ALogP 4.68, HBA 5, HBD 4, PSA 129.72, QED 0.41
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1I)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: NIDAWJLVDIUBEV-JCJMYGHPSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 688.67, ALogP 4.25, HBA 6, HBD 5, PSA 149.95, QED 0.28
Compound (SMILES): C[C@H](CCC(=O)Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: TWICVHUESUDXMP-DZTOHBFASA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 660.3, ALogP 3.98, HBA 7, HBD 5, PSA 189.88, QED 0.29
Compound (SMILES): C[C@H](CCC(=O)OCCc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: JIXVGPLQKVYRGF-CWULNNSLSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 575.81, ALogP 4.83, HBA 6, HBD 3, PSA 126.92, QED 0.38
Compound (SMILES): C[C@H](CCC(=O)Nc1cccc(S(N)(=O)=O)c1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: KGSSTCPYBGQYGF-XNVNKXCGSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 546.77, ALogP 4.68, HBA 5, HBD 4, PSA 129.72, QED 0.41
Compound (SMILES): C[C@H](CCC(=O)NCc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
InChIKey: DNSVDTBJUADMCQ-RGGQTZMXSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 570.75, ALogP 3.95, HBA 6, HBD 2, PSA 140.47, QED 0.51
Compound (SMILES): C[C@H](CCC(=O)Nc1ccccc1S(N)(=O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: NOSVAWKPPNZWLT-LWJWTEPBSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 530.78, ALogP 5.71, HBA 4, HBD 3, PSA 109.49, QED 0.44
Compound (SMILES): C[C@H](CCC(=O)NCCc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
InChIKey: PVXGSGFTPJENPW-VKGVBIQNSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 584.78, ALogP 4, HBA 6, HBD 2, PSA 140.47, QED 0.47
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XGEFDHCPNDTCFS-WVPCZKKUSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 546.77, ALogP 4.68, HBA 5, HBD 4, PSA 129.72, QED 0.41
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XGEFDHCPNDTCFS-YEKNAYPMSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 546.77, ALogP 4.68, HBA 5, HBD 4, PSA 129.72, QED 0.41
Compound (SMILES): C[C@H](CCC(=O)Nc1nnc(S(N)(=O)=O)s1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: XPNRKBGOCDEDNY-KWWZPWBDSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 570.78, ALogP 2.5, HBA 9, HBD 5, PSA 175.73, QED 0.32
Compound (SMILES): C[C@H](CCC(=O)NCCC(=O)Nc1nnc(S(N)(=O)=O)s1)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
InChIKey: LSOOBIQEHGLKMZ-LKVBQOGYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 635.81, ALogP 2.63, HBA 10, HBD 3, PSA 195.35, QED 0.34
Compound (SMILES): C[C@H](CCC(=O)NCCc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: LUTIRCRFYBWVEJ-DLYMLRSUSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 574.83, ALogP 4.4, HBA 5, HBD 4, PSA 129.72, QED 0.37
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc2nc(S(N)(=O)=O)sc2c1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: PPIGUWXFUHNTSP-TVMZEMTQSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 603.85, ALogP 5.29, HBA 7, HBD 4, PSA 142.61, QED 0.35
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc2nc(S(N)(=O)=O)sc2c1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: YHEBGPVCYZMBAS-UVYGGLAESA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 603.85, ALogP 5.29, HBA 7, HBD 4, PSA 142.61, QED 0.35
Compound (SMILES): C[C@H](CCC(=O)Nc1cccc(S(N)(=O)=O)c1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: JWRLMFMPILNKMA-SPAMUSSJSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 562.77, ALogP 3.65, HBA 6, HBD 5, PSA 149.95, QED 0.36
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1Br)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: ICWGPWNZSWYXJT-CBMBKBDFSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 625.67, ALogP 5.44, HBA 5, HBD 4, PSA 129.72, QED 0.33
Compound (SMILES): C[C@H](CCC(=O)Nc1c(S(N)(=O)=O)cc(S(N)(=O)=O)c(Cl)c1Cl)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: MTBQCQWTECTQMF-KUHGZFNGSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 694.74, ALogP 4.63, HBA 7, HBD 5, PSA 189.88, QED 0.27
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: VQLKCJVHXKELJG-XNVNKXCGSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 546.77, ALogP 4.68, HBA 5, HBD 4, PSA 129.72, QED 0.41
Compound (SMILES): C[C@H](CCC(=O)Nc1nnc(S(N)(=O)=O)s1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: WJNHCFDXIVVDDH-FCHIASMESA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 538.78, ALogP 4.56, HBA 7, HBD 3, PSA 135.27, QED 0.45
Compound (SMILES): C[C@H](CCC(=O)Nc1ccccc1S(N)(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GUMRYBUGZLZRNA-HMRVEGNKSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 546.77, ALogP 4.68, HBA 5, HBD 4, PSA 129.72, QED 0.41
Compound (SMILES): C[C@H](CCC(=O)OCc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: VBIBKJSPRVWRRO-SMTMMLMYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 561.79, ALogP 4.78, HBA 6, HBD 3, PSA 126.92, QED 0.41
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1F)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: YHPDFOIHONPDPL-QRDBFFHJSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 548.77, ALogP 5.85, HBA 4, HBD 3, PSA 109.49, QED 0.41
Compound (SMILES): C[C@H](CCC(=O)NNc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PPJLGCQEMCIDFK-YEKNAYPMSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 561.79, ALogP 4.18, HBA 6, HBD 5, PSA 141.75, QED 0.32
Compound (SMILES): C[C@H](CCC(=O)NCCC(=O)Nc1nnc(S(N)(=O)=O)s1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XBGJYIWBCKEEIV-FZLKIKQPSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 609.86, ALogP 4.07, HBA 8, HBD 4, PSA 164.37, QED 0.31
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1I)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: VRVCVXOXTSOROA-CBMBKBDFSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 672.67, ALogP 5.28, HBA 5, HBD 4, PSA 129.72, QED 0.31
Compound (SMILES): C[C@H](CCC(=O)OCCc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: JUHSKCIDYMJAKN-FMDQHECTSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 591.81, ALogP 3.8, HBA 7, HBD 4, PSA 147.15, QED 0.34
Compound (SMILES): C[C@H](CCC(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
InChIKey: BHAYRYMRZPSMNJ-GPCFFXNZSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 614.79, ALogP 4.85, HBA 9, HBD 1, PSA 150.56, QED 0.36
Compound (SMILES): C[C@H](CCC(=O)OCc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: DVQGODWCISHRSX-MKGGDIRTSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 561.79, ALogP 4.78, HBA 6, HBD 3, PSA 126.92, QED 0.41
Compound (SMILES): C[C@H](CCC(=O)OCc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
InChIKey: CMJWUEUZPJMPOJ-RGGQTZMXSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 571.74, ALogP 4.38, HBA 7, HBD 1, PSA 137.67, QED 0.48
Compound (SMILES): C[C@H](CCC(=O)OCCc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DTZFZFKFFYBRDA-BPLMBEBOSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 575.81, ALogP 4.83, HBA 6, HBD 3, PSA 126.92, QED 0.38
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1F)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: FTBNARJZCWDIER-CBMBKBDFSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 564.76, ALogP 4.82, HBA 5, HBD 4, PSA 129.72, QED 0.39
Compound (SMILES): C[C@H](CCC(=O)Nc1c(S(N)(=O)=O)cc(S(N)(=O)=O)c(Cl)c1Cl)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: GOVAESJQQKEAHR-RLNJCQCPSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 694.74, ALogP 4.63, HBA 7, HBD 5, PSA 189.88, QED 0.27
Compound (SMILES): C[C@H](CCC(=O)NCCc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: CMGIVZILBDOSTM-CWULNNSLSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 574.83, ALogP 4.4, HBA 5, HBD 4, PSA 129.72, QED 0.37
Compound (SMILES): C[C@H](CCC(=O)Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: KBUOALMCMGXILH-KCYFFZOLSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 676.3, ALogP 2.95, HBA 8, HBD 6, PSA 210.11, QED 0.25
Compound (SMILES): C[C@H](CCC(=O)NCCC(=O)Nc1nnc(S(N)(=O)=O)s1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: DRQOUJVTYMXHHV-STGXITMJSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 625.86, ALogP 3.04, HBA 9, HBD 5, PSA 184.6, QED 0.26
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1I)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: AYWARJITHYUTQJ-QRDBFFHJSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 656.67, ALogP 6.31, HBA 4, HBD 3, PSA 109.49, QED 0.31
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1Br)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: ICHAOSYUNJBTBX-ARFZLCBFSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 625.67, ALogP 5.44, HBA 5, HBD 4, PSA 129.72, QED 0.33
Compound (SMILES): C[C@H](CCC(=O)Nc1nnc(S(N)(=O)=O)s1)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
InChIKey: WLFJOGAKBXGCPY-BQSIGOARSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 564.73, ALogP 3.13, HBA 9, HBD 2, PSA 166.25, QED 0.5
Compound (SMILES): C[C@H](CCC(=O)Nc1c(S(N)(=O)=O)cc(S(N)(=O)=O)c(Cl)c1Cl)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: MTBQCQWTECTQMF-BPELAQSJSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 694.74, ALogP 4.63, HBA 7, HBD 5, PSA 189.88, QED 0.27
Compound (SMILES): C[C@H](CCC(=O)OCCOc1ccc2nc(S(N)(=O)=O)sc2c1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: ATSVOWOUCZMKQH-UUJZHSSISA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 664.89, ALogP 4.24, HBA 10, HBD 4, PSA 169.27, QED 0.23
Compound (SMILES): C[C@H](CCC(=O)Nc1nnc(S(N)(=O)=O)s1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: YPJJQCFJKORAEN-CGSCHUSASA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 554.78, ALogP 3.53, HBA 8, HBD 4, PSA 155.5, QED 0.39
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XVBSBAWUPFIIPQ-PGURVSJESA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 530.78, ALogP 5.71, HBA 4, HBD 3, PSA 109.49, QED 0.44
Compound (SMILES): C[C@H](CCC(=O)Nc1ccccc1S(N)(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: ZSVQQZYYQLUVKS-JLJPKUOBSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 562.77, ALogP 3.65, HBA 6, HBD 5, PSA 149.95, QED 0.36