lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](NC(=O)Cc1ccc(-c2ccc3cccnc3n2)cc1)c1ccc(-c2ccc(F)c(C(F)(F)F)c2)cc1
InChIKey: SSQLYMLUWZAJTK-IBGZPJMESA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human GPR91 receptor expressed in CHO-K1 cells co-expressing Galpha and Gqi5 G-protein assessed as inhibition of succinate-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 529.54, ALogP 7.54, HBA 3, HBD 1, PSA 54.88, QED 0.23
Compound (SMILES): CC(C)(C(=O)NCc1ccc(-c2ccc(F)c(C(F)(F)F)c2)cc1)c1ccc(-c2ccc3cccnc3n2)cc1
InChIKey: NAJCBPLQVJYSNF-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human GPR91 receptor expressed in CHO-K1 cells co-expressing Galpha and Gqi5 G-protein assessed as inhibition of succinate-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 543.56, ALogP 7.72, HBA 3, HBD 1, PSA 54.88, QED 0.22
Compound (SMILES): O=C(NCc1ccc(-c2ccc(F)c(C(F)(F)F)c2)cc1)C(O)(c1ccc(-c2ccc3cccnc3n2)cc1)C(F)(F)F
InChIKey: IFYAGVZPYUZBML-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human GPR91 receptor expressed in CHO-K1 cells co-expressing Galpha and Gqi5 G-protein assessed as inhibition of succinate-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 599.51, ALogP 7.19, HBA 4, HBD 2, PSA 75.11, QED 0.2
Compound (SMILES): NC(C(=O)NCc1ccc(-c2ccc(F)c(C(F)(F)F)c2)cc1)c1ccc(-c2ccc3cccnc3n2)cc1
InChIKey: UEYIAZBJXOAPRD-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human GPR91 receptor expressed in CHO-K1 cells co-expressing Galpha and Gqi5 G-protein assessed as inhibition of succinate-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 530.53, ALogP 6.44, HBA 4, HBD 2, PSA 80.9, QED 0.25
Compound (SMILES): C[C@H](NC(=O)C(C)(C)c1ccc(-c2ccc3cccnc3n2)cc1)c1ccc(-c2ccc(F)c(C(F)(F)F)c2)cc1
InChIKey: ISVZRDQQFCTPRG-FQEVSTJZSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human GPR91 receptor expressed in CHO-K1 cells co-expressing Galpha and Gqi5 G-protein assessed as inhibition of succinate-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 557.59, ALogP 8.28, HBA 3, HBD 1, PSA 54.88, QED 0.21
Compound (SMILES): C[C@H](NC(=O)C(F)(F)c1ccc(-c2ccc3cccnc3n2)cc1)c1ccc(-c2ccc(F)c(C(F)(F)F)c2)cc1
InChIKey: KONYUECCRAYESO-SFHVURJKSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human GPR91 receptor expressed in CHO-K1 cells co-expressing Galpha and Gqi5 G-protein assessed as inhibition of succinate-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 565.52, ALogP 8.09, HBA 3, HBD 1, PSA 54.88, QED 0.21
Compound (SMILES): C[C@H](NC(=O)C(O)c1ccc(-c2ccc3cccnc3n2)cc1)c1ccc(-c2ccc(F)c(C(F)(F)F)c2)cc1
InChIKey: WLVYKDRQWZKPLZ-BVFFRPSBSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human GPR91 receptor expressed in CHO-K1 cells co-expressing Galpha and Gqi5 G-protein assessed as inhibition of succinate-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 545.54, ALogP 7.03, HBA 4, HBD 2, PSA 75.11, QED 0.22
Compound (SMILES): C[C@H](NC(=O)C(O)(c1ccc(-c2ccc3cccnc3n2)cc1)C(F)(F)F)c1ccc(-c2ccc(F)c(C(F)(F)F)c2)cc1
InChIKey: IRMAYPNFECPMPF-RZQQEOIVSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human GPR91 receptor expressed in CHO-K1 cells co-expressing Galpha and Gqi5 G-protein assessed as inhibition of succinate-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 613.53, ALogP 7.75, HBA 4, HBD 2, PSA 75.11, QED 0.19
Compound (SMILES): O=C(CCCc1ccc2cccnc2n1)NCc1cnc(-c2ccc(F)c(C(F)(F)F)c2)nc1
InChIKey: UHJPHULYDYNQMT-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human GPR91 receptor expressed in CHO-K1 cells co-expressing Galpha and Gqi5 G-protein assessed as inhibition of succinate-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 469.44, ALogP 4.88, HBA 5, HBD 1, PSA 80.66, QED 0.39
Compound (SMILES): O=C(CCCc1ccc2cccnc2n1)NCc1ncc(-c2ccc(F)c(C(F)(F)F)c2)cn1
InChIKey: PDSXXHYTOAMMPD-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human GPR91 receptor expressed in CHO-K1 cells co-expressing Galpha and Gqi5 G-protein assessed as inhibition of succinate-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 469.44, ALogP 4.88, HBA 5, HBD 1, PSA 80.66, QED 0.39
Compound (SMILES): O=C(CCCc1ccc2cccnc2n1)NCc1ccc(-c2ccc(F)c(C(F)(F)F)c2)nn1
InChIKey: JZMUHLQNGXIGBL-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human GPR91 receptor expressed in CHO-K1 cells co-expressing Galpha and Gqi5 G-protein assessed as inhibition of succinate-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 469.44, ALogP 4.88, HBA 5, HBD 1, PSA 80.66, QED 0.39
Compound (SMILES): O=C(CCCc1ccc2cccnc2n1)NCc1cnn(-c2ccc(F)c(C(F)(F)F)c2)c1
InChIKey: CLIUZAZSLUXJIA-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human GPR91 receptor expressed in CHO-K1 cells co-expressing Galpha and Gqi5 G-protein assessed as inhibition of succinate-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 457.43, ALogP 4.61, HBA 5, HBD 1, PSA 72.7, QED 0.41
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)NC(=O)[C@H](N)[C@@H](C)O)C(=O)N[C@H](CCCNC(=N)N)C(=O)O
InChIKey: HCQJUIWZWMGJRQ-VJNMKLQESA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Antagonist activity at MDM2 (residues 25 to 109) assessed as inhibition of binding to immobilized p53 (residues 15 to 29) preincubated for 30 mins by surface plasmon resonance method
Measurement: Kd = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 1579.75
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1c[nH]c2cc(F)ccc12)NC(=O)[C@@H](C)NC(=O)[C@H](N)[C@@H](C)O)C(=O)N[C@H](CCCNC(=N)N)C(=O)O
InChIKey: IKFSHEISEVJQHA-RMRRZSPQSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Antagonist activity at MDM2 (residues 25 to 109) assessed as inhibition of binding to immobilized p53 (residues 15 to 29) preincubated for 30 mins by surface plasmon resonance method
Measurement: Kd = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 1597.74
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCNC(=N)N)C(=O)O
InChIKey: ZEUMBESJMNEXFU-BXCAZVQPSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Antagonist activity at MDM2 (residues 25 to 109) assessed as inhibition of binding to immobilized p53 (residues 15 to 29) preincubated for 30 mins by surface plasmon resonance method
Measurement: Kd = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 1516.77
Compound (SMILES): CCOC(=O)CN(CCn1cnc2c(=O)[nH]c(N)nc21)CCP(=O)(O)O
InChIKey: VWZUYTBHCIIDSC-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using Prib-PP as substrate by spectrophotometric assay in presence of guanine
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 388.32, ALogP -1.26, HBA 9, HBD 4, PSA 176.66, QED 0.3
Compound (SMILES): COC(=O)CCN(CCn1cnc2c(=O)[nH]c(N)nc21)CCP(=O)(O)O
InChIKey: OSIWAKYTBPSMMK-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using Prib-PP as substrate by spectrophotometric assay in presence of guanine
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 388.32, ALogP -1.26, HBA 9, HBD 4, PSA 176.66, QED 0.3
Compound (SMILES): COC(=O)CCCN(CCn1cnc2c(=O)[nH]c(N)nc21)CCP(=O)(O)O
InChIKey: YKKAFYLUVFJSAN-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using Prib-PP as substrate by spectrophotometric assay in presence of guanine
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 402.35, ALogP -0.87, HBA 9, HBD 4, PSA 176.66, QED 0.29
Compound (SMILES): N#CCCN(CCn1cnc2c(=O)[nH]c(N)nc21)CCP(=O)(O)O
InChIKey: JPFXXOOGZIRDPS-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using Prib-PP as substrate by spectrophotometric assay in presence of guanine
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 355.3, ALogP -0.9, HBA 8, HBD 4, PSA 174.15, QED 0.44
Compound (SMILES): N#CCCCN(CCn1cnc2c(=O)[nH]c(N)nc21)CCP(=O)(O)O
InChIKey: AVLGHZVFJOBTPK-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using Prib-PP as substrate by spectrophotometric assay in presence of guanine
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 369.32, ALogP -0.51, HBA 8, HBD 4, PSA 174.15, QED 0.33
Compound (SMILES): Nc1nc2c(ncn2CCN(CCP(=O)(O)O)CC(=O)O)c(=O)[nH]1
InChIKey: RPHPTRZESFYTJS-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using Prib-PP as substrate by spectrophotometric assay in presence of guanine
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 360.27, ALogP -1.73, HBA 8, HBD 5, PSA 187.66, QED 0.34
Compound (SMILES): Nc1nc2c(ncn2CCN(CCC(=O)O)CCP(=O)(O)O)c(=O)[nH]1
InChIKey: TWGQTNPDFLDXBY-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using Prib-PP as substrate by spectrophotometric assay in presence of guanine
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 374.29, ALogP -1.34, HBA 8, HBD 5, PSA 187.66, QED 0.33
Compound (SMILES): Nc1nc2c(ncn2CCN(CCCC(=O)O)CCP(=O)(O)O)c(=O)[nH]1
InChIKey: ZBCWHJNHJJUGMA-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using Prib-PP as substrate by spectrophotometric assay in presence of guanine
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 388.32, ALogP -0.95, HBA 8, HBD 5, PSA 187.66, QED 0.32
Compound (SMILES): Nc1nc2c(ncn2CCN(CCP(=O)(O)O)CCP(=O)(O)O)c(=O)[nH]1
InChIKey: JGCOPSLIOMTBDT-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using Prib-PP as substrate by spectrophotometric assay in presence of guanine
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 410.26, ALogP -1.64, HBA 8, HBD 6, PSA 207.89, QED 0.26
Compound (SMILES): CCOC(=O)CN(CCn1cnc2c(=O)[nH]cnc21)CCP(=O)(O)O
InChIKey: AUDPLIWGHONCIY-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using Prib-PP as substrate by spectrophotometric assay in presence of guanine
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 373.31, ALogP -0.84, HBA 8, HBD 3, PSA 150.64, QED 0.38
Compound (SMILES): COC(=O)CCCN(CCn1cnc2c(=O)[nH]cnc21)CCP(=O)(O)O
InChIKey: KUXXFYBBWZPEAU-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using Prib-PP as substrate by spectrophotometric assay in presence of guanine
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 387.33, ALogP -0.45, HBA 8, HBD 3, PSA 150.64, QED 0.36
Compound (SMILES): N#CCN(CCn1cnc2c(=O)[nH]cnc21)CCP(=O)(O)O
InChIKey: SGDYHKAMNIRJKE-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using Prib-PP as substrate by spectrophotometric assay in presence of guanine
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 326.25, ALogP -0.88, HBA 7, HBD 3, PSA 148.13, QED 0.44
Compound (SMILES): N#CCCN(CCn1cnc2c(=O)[nH]cnc21)CCP(=O)(O)O
InChIKey: MXUMOEQVYHYPGP-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using Prib-PP as substrate by spectrophotometric assay in presence of guanine
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 340.28, ALogP -0.49, HBA 7, HBD 3, PSA 148.13, QED 0.55
Compound (SMILES): N#CCCCN(CCn1cnc2c(=O)[nH]cnc21)CCP(=O)(O)O
InChIKey: KKGWUKXRRUKRLT-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using Prib-PP as substrate by spectrophotometric assay in presence of guanine
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 354.31, ALogP -0.1, HBA 7, HBD 3, PSA 148.13, QED 0.42
Compound (SMILES): O=C(O)CN(CCn1cnc2c(=O)[nH]cnc21)CCP(=O)(O)O
InChIKey: LDQCHMFOWFMZRP-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using Prib-PP as substrate by spectrophotometric assay in presence of guanine
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 345.25, ALogP -1.32, HBA 7, HBD 4, PSA 161.64, QED 0.43
Compound (SMILES): O=C(O)CCCN(CCn1cnc2c(=O)[nH]cnc21)CCP(=O)(O)O
InChIKey: OHSLVUIGAJNHRN-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using Prib-PP as substrate by spectrophotometric assay in presence of guanine
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 373.31, ALogP -0.54, HBA 7, HBD 4, PSA 161.64, QED 0.4
Compound (SMILES): O=c1[nH]cnc2c1ncn2CCN(CCO)CCP(=O)(O)O
InChIKey: WTHKKBBKKSZMJJ-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using Prib-PP as substrate by spectrophotometric assay in presence of guanine
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 331.27, ALogP -1.41, HBA 7, HBD 4, PSA 144.57, QED 0.43
Compound (SMILES): O=c1[nH]cnc2c1ncn2CCN(CCP(=O)(O)O)CCP(=O)(O)O
InChIKey: LNENHWHNQIZOHO-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using Prib-PP as substrate by spectrophotometric assay in presence of guanine
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 395.25, ALogP -1.22, HBA 7, HBD 5, PSA 181.87, QED 0.32
Compound (SMILES): Nc1nc2c(ncn2CCN(CCO)CCP(=O)(O)O)c(=O)[nH]1
InChIKey: IVBKXHITGSVPFM-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using Prib-PP as substrate by spectrophotometric assay in presence of guanine
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 346.28, ALogP -1.83, HBA 8, HBD 5, PSA 170.59, QED 0.34
Compound (SMILES): Nc1nc2c(ncn2CCNCCP(=O)(O)O)c(=O)[nH]1
InChIKey: ZTILQVANOINXDE-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using Prib-PP as substrate by spectrophotometric assay in presence of guanine
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 302.23, ALogP -1.53, HBA 7, HBD 5, PSA 159.15, QED 0.32
Compound (SMILES): O=c1[nH]cnc2c1ncn2CCNCCP(=O)(O)O
InChIKey: MCWCLJYOACGIMI-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using Prib-PP as substrate by spectrophotometric assay in presence of guanine
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 287.22, ALogP -1.11, HBA 6, HBD 4, PSA 133.13, QED 0.39
Compound (SMILES): CCCCCCCCCCCC#CC(=O)O
InChIKey: KMIMXBWINNTAQA-UHFFFAOYSA-N
Target: DNA topoisomerase type IB small subunit (SINGLE PROTEIN), Leishmania major
UniProt: Q95Z89
Assay: Inhibition of Leishmania donovani topoisomerase 1B-mediated relaxation of supercoiled pSK DNA after 30 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: EC50 = 67800 nM (pChEMBL 4.170000076293945)
Descriptors: MW 224.34, ALogP 4, HBA 1, HBD 1, PSA 37.3, QED 0.47
Compound (SMILES): CCCCCCCCCCCCCCCC#CC(=O)O
InChIKey: WEAGGGHXTMXZQA-UHFFFAOYSA-N
Target: DNA topoisomerase type IB small subunit (SINGLE PROTEIN), Leishmania major
UniProt: Q95Z89
Assay: Inhibition of Leishmania donovani topoisomerase 1B-mediated relaxation of supercoiled pSK DNA after 30 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 280.45, ALogP 5.56, HBA 1, HBD 1, PSA 37.3, QED 0.35
Compound (SMILES): C[S+]([O-])(CCN)=NP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: BCUGFLFNIATCJH-MQJQZHHKSA-N
Target: Asparagine synthetase [glutamine-hydrolyzing] (SINGLE PROTEIN), Homo sapiens
UniProt: P08243
Assay: Inhibition of human recombinant ASNS expressed in Sf9 cells assessed as initial inhibition constant for glutamine dependent production of inorganic pyrophosphate by spectrophotometry analysis
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 451.4, ALogP -1.8, HBA 12, HBD 5, PSA 227.28, QED 0.23
Compound (SMILES): C[S+]([O-])(CCC(=O)O)=NP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VRWROWIJENLOTL-DWNRMBSWSA-N
Target: Asparagine synthetase [glutamine-hydrolyzing] (SINGLE PROTEIN), Homo sapiens
UniProt: P08243
Assay: Inhibition of human recombinant ASNS expressed in Sf9 cells assessed as initial inhibition constant for glutamine dependent production of inorganic pyrophosphate by spectrophotometry analysis
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 480.4, ALogP -1.28, HBA 12, HBD 5, PSA 238.56, QED 0.22
Compound (SMILES): COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(NC(=O)c4ccccc4)c3F)cc12
InChIKey: AEJBPCJCJUOOQQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 423.38, ALogP 3.75, HBA 5, HBD 3, PSA 109, QED 0.45
Compound (SMILES): COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(NC(=O)c4cccc(C(C)(C)C#N)c4)c3F)cc12
InChIKey: BCTNUFBSYWOHHJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 490.47, ALogP 4.55, HBA 6, HBD 3, PSA 132.79, QED 0.36
Compound (SMILES): CC(C)(C#N)c1cccc(C(=O)Nc2ccc(F)c(C(=O)Nc3cnc4[nH]ccc4c3)c2F)c1
InChIKey: OCTINXYNYAOQOC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 459.46, ALogP 5.15, HBA 4, HBD 3, PSA 110.67, QED 0.38
Compound (SMILES): CC(C)(C#N)c1cccc(C(=O)Nc2ccc(F)c(C(=O)Nc3cnc4[nH]ncc4c3)c2F)c1
InChIKey: CERMBKOXBCBJBK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 460.44, ALogP 4.54, HBA 5, HBD 3, PSA 123.56, QED 0.4
Compound (SMILES): CC(C)(C#N)c1cccc(C(=O)Nc2ccc(F)c(C(=O)Nc3cnc4[nH]nc(C5CC5)c4c3)c2F)c1
InChIKey: MPCHYONBCBSBOD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 500.51, ALogP 5.42, HBA 5, HBD 3, PSA 123.56, QED 0.33
Compound (SMILES): COc1n[nH]c2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(C)(C)C#N)c4)ccc3F)cc12
InChIKey: QBIYTYHEYKLAEP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 472.48, ALogP 4.41, HBA 6, HBD 3, PSA 132.79, QED 0.38
Compound (SMILES): COc1n[nH]c2ncc(NC(=O)c3cccc(NC(=O)c4cccc(C(C)(C)C#N)c4)c3)cc12
InChIKey: KTFLVJHECROJBK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 454.49, ALogP 4.27, HBA 6, HBD 3, PSA 132.79, QED 0.4
Compound (SMILES): COc1ccc(Nc2ncnc3c2sc2ccccc23)cc1OC
InChIKey: KUOPIOOHUKNOLU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.4, ALogP 4.61, HBA 6, HBD 1, PSA 56.27, QED 0.59
Compound (SMILES): COc1cc(Nc2ncnc3c2sc2ccccc23)cc(OC)c1
InChIKey: GFUOWRQBWPPCAN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.4, ALogP 4.61, HBA 6, HBD 1, PSA 56.27, QED 0.59
Compound (SMILES): COc1cc(Nc2ncnc3c2sc2ccccc23)cc(OC)c1OC
InChIKey: LMEOHKMIEQLWAV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.43, ALogP 4.61, HBA 7, HBD 1, PSA 65.5, QED 0.56
Compound (SMILES): c1ccc2c(c1)sc1c(Nc3ccc4c(c3)OCO4)ncnc12
InChIKey: JPXJJCVIMPLNJV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.36, ALogP 4.32, HBA 6, HBD 1, PSA 56.27, QED 0.6
Compound (SMILES): c1ccc2c(c1)sc1c(Nc3ccc4c(c3)OCCO4)ncnc12
InChIKey: UREGYTRXPMVEHA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.39, ALogP 4.36, HBA 6, HBD 1, PSA 56.27, QED 0.59
Compound (SMILES): Fc1cc(Br)ccc1Nc1ncnc2c1sc1ccccc12
InChIKey: KKMLAYUJWHOJQF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.24, ALogP 5.49, HBA 4, HBD 1, PSA 37.81, QED 0.5
Compound (SMILES): O=[N+]([O-])c1cc(Nc2ncnc3c2sc2ccccc23)ccc1O
InChIKey: IPZUOCXHZOQAET-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.35, ALogP 4.2, HBA 7, HBD 2, PSA 101.18, QED 0.33
Compound (SMILES): c1ccc(Nc2ncnc3c2sc2ncccc23)cc1
InChIKey: JGUQMQCFPAZEKI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 278.34, ALogP 3.98, HBA 5, HBD 1, PSA 50.7, QED 0.6
Compound (SMILES): COc1ccc(Nc2ncnc3c2sc2ncccc23)cc1
InChIKey: WIFOXPKESRHYHE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.37, ALogP 3.99, HBA 6, HBD 1, PSA 59.93, QED 0.62
Compound (SMILES): COc1ccc(Nc2ncnc3c2sc2ncccc23)cc1OC
InChIKey: RRSLDOYAXGMBNS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.39, ALogP 4, HBA 7, HBD 1, PSA 69.16, QED 0.61
Compound (SMILES): COc1cc(Nc2ncnc3c2sc2ncccc23)cc(OC)c1
InChIKey: VLLFJTFIMFAMHU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.39, ALogP 4, HBA 7, HBD 1, PSA 69.16, QED 0.61
Compound (SMILES): COc1cc(Nc2ncnc3c2sc2ncccc23)cc(OC)c1OC
InChIKey: IMHKXKVADRFFTM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.42, ALogP 4.01, HBA 8, HBD 1, PSA 78.39, QED 0.57
Compound (SMILES): c1cnc2sc3c(Nc4ccc5c(c4)OCO5)ncnc3c2c1
InChIKey: LVNZBXCFXHFTQC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.35, ALogP 3.71, HBA 7, HBD 1, PSA 69.16, QED 0.61
Compound (SMILES): c1cnc2sc3c(Nc4ccc5c(c4)OCCO5)ncnc3c2c1
InChIKey: ZLYKDOBELWDLPU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.38, ALogP 3.75, HBA 7, HBD 1, PSA 69.16, QED 0.6
Compound (SMILES): Fc1cc(Br)ccc1Nc1ncnc2c1sc1ncccc12
InChIKey: FXDMBCMWUZIXKM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.23, ALogP 4.88, HBA 5, HBD 1, PSA 50.7, QED 0.54
Compound (SMILES): O=[N+]([O-])c1cc(Nc2ncnc3c2sc2ncccc23)ccc1O
InChIKey: PCHBNTHBCBOGKF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.34, ALogP 3.6, HBA 8, HBD 2, PSA 114.07, QED 0.33
Compound (SMILES): Nc1ncnc2c1sc1cccnc12
InChIKey: YFKSMVOYQWGJMD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 202.24, ALogP 1.82, HBA 5, HBD 1, PSA 64.69, QED 0.6
Compound (SMILES): c1ccc(Nc2ncnc3c2sc2cccnc23)cc1
InChIKey: QPLZVYBKAOHSFK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 278.34, ALogP 3.98, HBA 5, HBD 1, PSA 50.7, QED 0.6
Compound (SMILES): COc1ccc(Nc2ncnc3c2sc2cccnc23)cc1
InChIKey: LRWJXPSIMFXALX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.37, ALogP 3.99, HBA 6, HBD 1, PSA 59.93, QED 0.62
Compound (SMILES): COc1ccc(Nc2ncnc3c2sc2cccnc23)cc1OC
InChIKey: PDKXYUUKFJRUJB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.39, ALogP 4, HBA 7, HBD 1, PSA 69.16, QED 0.61
Compound (SMILES): COc1cc(Nc2ncnc3c2sc2cccnc23)cc(OC)c1
InChIKey: XRELQNONUZYLRQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.39, ALogP 4, HBA 7, HBD 1, PSA 69.16, QED 0.61
Compound (SMILES): COc1cc(Nc2ncnc3c2sc2cccnc23)cc(OC)c1OC
InChIKey: MLGHKWWHCUITRS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.42, ALogP 4.01, HBA 8, HBD 1, PSA 78.39, QED 0.57
Compound (SMILES): c1cnc2c(c1)sc1c(Nc3ccc4c(c3)OCO4)ncnc12
InChIKey: PSSIXBATOYCFCT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.35, ALogP 3.71, HBA 7, HBD 1, PSA 69.16, QED 0.61
Compound (SMILES): c1cnc2c(c1)sc1c(Nc3ccc4c(c3)OCCO4)ncnc12
InChIKey: ANWBGUZQWHFICY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.38, ALogP 3.75, HBA 7, HBD 1, PSA 69.16, QED 0.6
Compound (SMILES): Fc1cc(Br)ccc1Nc1ncnc2c1sc1cccnc12
InChIKey: JZCFUJHJFZNRMJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.23, ALogP 4.88, HBA 5, HBD 1, PSA 50.7, QED 0.54
Compound (SMILES): O=[N+]([O-])c1cc(Nc2ncnc3c2sc2cccnc23)ccc1O
InChIKey: MDCALODNLAWVNI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.34, ALogP 3.6, HBA 8, HBD 2, PSA 114.07, QED 0.33
Compound (SMILES): Nc1ncnc2c1sc1nccnc12
InChIKey: IRIJFYWYXXCVCH-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 203.23, ALogP 1.22, HBA 6, HBD 1, PSA 77.58, QED 0.59
Compound (SMILES): c1ccc(Nc2ncnc3c2sc2nccnc23)cc1
InChIKey: QVTZUVSGMSNGBX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.33, ALogP 3.38, HBA 6, HBD 1, PSA 63.59, QED 0.61
Compound (SMILES): COc1ccc(Nc2ncnc3c2sc2nccnc23)cc1
InChIKey: RYMPCPHCHFQOCO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.35, ALogP 3.39, HBA 7, HBD 1, PSA 72.82, QED 0.63
Compound (SMILES): COc1ccc(Nc2ncnc3c2sc2nccnc23)cc1OC
InChIKey: NFEZJKXNMBXBON-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.38, ALogP 3.4, HBA 8, HBD 1, PSA 82.05, QED 0.61
Compound (SMILES): COc1cc(Nc2ncnc3c2sc2nccnc23)cc(OC)c1
InChIKey: YJUARYWBIVZITR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.38, ALogP 3.4, HBA 8, HBD 1, PSA 82.05, QED 0.61
Compound (SMILES): COc1cc(Nc2ncnc3c2sc2nccnc23)cc(OC)c1OC
InChIKey: CFOVHFUHDXGATM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.41, ALogP 3.4, HBA 9, HBD 1, PSA 91.28, QED 0.57
Compound (SMILES): c1cnc2c(n1)sc1c(Nc3ccc4c(c3)OCO4)ncnc12
InChIKey: SQZNHNXQJJQZRX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.34, ALogP 3.11, HBA 8, HBD 1, PSA 82.05, QED 0.61
Compound (SMILES): c1cnc2c(n1)sc1c(Nc3ccc4c(c3)OCCO4)ncnc12
InChIKey: VURRSIZKPBCUTB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.36, ALogP 3.15, HBA 8, HBD 1, PSA 82.05, QED 0.6
Compound (SMILES): Fc1cc(Br)ccc1Nc1ncnc2c1sc1nccnc12
InChIKey: UDAWMUARRDRNEY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.21, ALogP 4.28, HBA 6, HBD 1, PSA 63.59, QED 0.57
Compound (SMILES): O=[N+]([O-])c1cc(Nc2ncnc3c2sc2nccnc23)ccc1O
InChIKey: QKAMKURTOOUYTE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.32, ALogP 2.99, HBA 9, HBD 2, PSA 126.96, QED 0.33
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@H]1COc2cccc(O)c2O1.Cl
InChIKey: IECDJRLGTAPRLT-ZOWNYOTGSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human cloned alpha1A adrenoceptor expressed in CHO cell membranes after 30 mins by liquid scintillation counter
Measurement: Ki = 2.188 nM (pChEMBL 8.65999984741211)
Descriptors: MW 361.39, ALogP 2.22, HBA 7, HBD 2, PSA 78.41, QED 0.7
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1COc2cccc(O)c2O1.Cl
InChIKey: IECDJRLGTAPRLT-BTQNPOSSSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human cloned alpha1A adrenoceptor expressed in CHO cell membranes after 30 mins by liquid scintillation counter
Measurement: Ki = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 361.39, ALogP 2.22, HBA 7, HBD 2, PSA 78.41, QED 0.7
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@H]1COc2cccc(OC)c2O1.Cl
InChIKey: SVIGTXXLLPDUPU-UQKRIMTDSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human cloned alpha1A adrenoceptor expressed in CHO cell membranes after 30 mins by liquid scintillation counter
Measurement: Ki = 0.912 nM (pChEMBL 9.039999961853027)
Descriptors: MW 375.42, ALogP 2.52, HBA 7, HBD 1, PSA 67.41, QED 0.68
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1COc2cccc(OC)c2O1.Cl
InChIKey: SVIGTXXLLPDUPU-PFEQFJNWSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human cloned alpha1A adrenoceptor expressed in CHO cell membranes after 30 mins by liquid scintillation counter
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 375.42, ALogP 2.52, HBA 7, HBD 1, PSA 67.41, QED 0.68
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@H]1COc2cccc(Cl)c2O1.Cl
InChIKey: SRZQASDTTLSGGK-ZOWNYOTGSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human cloned alpha1A adrenoceptor expressed in CHO cell membranes after 30 mins by liquid scintillation counter
Measurement: Ki = 0.8913 nM (pChEMBL 9.050000190734863)
Descriptors: MW 379.84, ALogP 3.17, HBA 6, HBD 1, PSA 58.18, QED 0.71
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1COc2cccc(Cl)c2O1.Cl
InChIKey: SRZQASDTTLSGGK-BTQNPOSSSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human cloned alpha1A adrenoceptor expressed in CHO cell membranes after 30 mins by liquid scintillation counter
Measurement: Ki = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 379.84, ALogP 3.17, HBA 6, HBD 1, PSA 58.18, QED 0.71
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@H]1COc2cccc(F)c2O1.Cl
InChIKey: GUKQFCSRQQWTQO-ZOWNYOTGSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human cloned alpha1A adrenoceptor expressed in CHO cell membranes after 30 mins by liquid scintillation counter
Measurement: Ki = 0.6457 nM (pChEMBL 9.1899995803833)
Descriptors: MW 363.39, ALogP 2.65, HBA 6, HBD 1, PSA 58.18, QED 0.73
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1COc2cccc(F)c2O1.Cl
InChIKey: GUKQFCSRQQWTQO-BTQNPOSSSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human cloned alpha1A adrenoceptor expressed in CHO cell membranes after 30 mins by liquid scintillation counter
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 363.39, ALogP 2.65, HBA 6, HBD 1, PSA 58.18, QED 0.73
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@H]1COc2c(OC)cccc2O1.Cl
InChIKey: DJRYYCRQDCUSHQ-UQKRIMTDSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human cloned alpha1A adrenoceptor expressed in CHO cell membranes after 30 mins by liquid scintillation counter
Measurement: Ki = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 375.42, ALogP 2.52, HBA 7, HBD 1, PSA 67.41, QED 0.68
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1COc2c(OC)cccc2O1.Cl
InChIKey: DJRYYCRQDCUSHQ-PFEQFJNWSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human cloned alpha1A adrenoceptor expressed in CHO cell membranes after 30 mins by liquid scintillation counter
Measurement: Ki = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 375.42, ALogP 2.52, HBA 7, HBD 1, PSA 67.41, QED 0.68
Compound (SMILES): O=C(CCCc1ccc2cccnc2n1)NCc1cc(-c2cccc(Cl)c2)no1
InChIKey: PRZAETCRIPFGSL-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human GPR91 receptor expressed in CHO-K1 cells co-expressing Galpha and Gqi5 G-protein assessed as inhibition of succinate-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 406.87, ALogP 4.58, HBA 5, HBD 1, PSA 80.91, QED 0.49
Compound (SMILES): O=C(CCCc1ccc2cccnc2n1)NCc1cc(-c2ccc(F)c(Cl)c2)no1
InChIKey: SGJQNINMCWELAW-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human GPR91 receptor expressed in CHO-K1 cells co-expressing Galpha and Gqi5 G-protein assessed as inhibition of succinate-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 424.86, ALogP 4.72, HBA 5, HBD 1, PSA 80.91, QED 0.46
Compound (SMILES): O=C(CCCc1ccc2cccnc2n1)NCc1cc(-c2ccc(F)c(C(F)(F)F)c2)no1
InChIKey: SWKGPCNQBPGWNX-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6IYF9
Assay: Antagonist activity at rat GPR91 receptor expressed in CHO-K1 cells co-expressing Galpha and Gqi5 G-protein assessed as inhibition of succinate-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 458.42, ALogP 5.08, HBA 5, HBD 1, PSA 80.91, QED 0.39
Compound (SMILES): O=C(CCCc1ccc2cccnc2n1)NCc1csc(-c2cccc(Cl)c2)n1
InChIKey: CTOCOMPBYTZWOK-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human GPR91 receptor expressed in CHO-K1 cells co-expressing Galpha and Gqi5 G-protein assessed as inhibition of succinate-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 422.94, ALogP 5.05, HBA 5, HBD 1, PSA 67.77, QED 0.45
Compound (SMILES): O=C(CCCc1ccc2cccnc2n1)NCc1nc(-c2cccc(Cl)c2)cs1
InChIKey: AZBVGGJDBOFQAC-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human GPR91 receptor expressed in CHO-K1 cells co-expressing Galpha and Gqi5 G-protein assessed as inhibition of succinate-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 422.94, ALogP 5.05, HBA 5, HBD 1, PSA 67.77, QED 0.45
Compound (SMILES): O=C(CCCc1ccc2cccnc2n1)NCc1nnc(-c2ccc(F)c(C(F)(F)F)c2)o1
InChIKey: ZMIOGQNUCJKRDT-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human GPR91 receptor expressed in CHO-K1 cells co-expressing Galpha and Gqi5 G-protein assessed as inhibition of succinate-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 459.4, ALogP 4.48, HBA 6, HBD 1, PSA 93.8, QED 0.41
Compound (SMILES): O=C(CCCc1ccc2cccnc2n1)NCc1nnc(-c2ccc(F)c(C(F)(F)F)c2)s1
InChIKey: ASHQEMABWAEAEY-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human GPR91 receptor expressed in CHO-K1 cells co-expressing Galpha and Gqi5 G-protein assessed as inhibition of succinate-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 475.47, ALogP 4.95, HBA 6, HBD 1, PSA 80.66, QED 0.38
Compound (SMILES): Clc1cccc(-c2ccc(-c3nnc(CCCc4ccc5cccnc5n4)o3)cc2)c1
InChIKey: ARQMZUQHYGRGKL-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6IYF9
Assay: Antagonist activity at rat GPR91 receptor expressed in CHO-K1 cells co-expressing Galpha and Gqi5 G-protein assessed as inhibition of succinate-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 426.91, ALogP 6.18, HBA 5, HBD 0, PSA 64.7, QED 0.32
Compound (SMILES): Fc1ccc(-c2ccc(-c3nnc(CCCc4ccc5cccnc5n4)o3)cc2)cc1Cl
InChIKey: FNQGVMZOLBAJFA-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human GPR91 receptor expressed in CHO-K1 cells co-expressing Galpha and Gqi5 G-protein assessed as inhibition of succinate-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 444.9, ALogP 6.31, HBA 5, HBD 0, PSA 64.7, QED 0.31