lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(/C=C/c1ccc(-c2cn[nH]c2)cc1Cl)NO
InChIKey: DDRCELPTJMLEJV-ONEGZZNKSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis
Measurement: IC50 = 66200 nM (pChEMBL 4.179999828338623)
Descriptors: MW 263.68, ALogP 2.25, HBA 3, HBD 3, PSA 78.01, QED 0.45
Compound (SMILES): O=C(/C=C/c1ccc(-c2cc[nH]n2)cc1Cl)NO
InChIKey: XLIFNEYMSMGRTE-ONEGZZNKSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis
Measurement: IC50 = 9110 nM (pChEMBL 5.039999961853027)
Descriptors: MW 263.68, ALogP 2.25, HBA 3, HBD 3, PSA 78.01, QED 0.45
Compound (SMILES): CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)=O)C[C@H]1CC
InChIKey: ORGSRPIMIWRJBM-KNQAVFIVSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as transfer of fluorescently labelled cholesteryl ester to VLDL by fluorimetry
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 584.48, ALogP 7.98, HBA 3, HBD 0, PSA 49.85, QED 0.34
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)=O)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)C
InChIKey: TUPKOWFPVAXQFP-OFNKIYASSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as transfer of fluorescently labelled cholesteryl ester to VLDL by fluorimetry
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 598.51, ALogP 8.37, HBA 3, HBD 0, PSA 49.85, QED 0.33
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nn[nH]n2)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)C
InChIKey: QLLNXGNTONJQQB-NQIIRXRSSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as transfer of fluorescently labelled cholesteryl ester to VLDL by fluorimetry
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 624.51, ALogP 7.54, HBA 6, HBD 1, PSA 87.24, QED 0.29
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)C
InChIKey: WGNIXFQMRFUVKZ-KNQAVFIVSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as transfer of fluorescently labelled cholesteryl ester to VLDL by fluorimetry
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 638.54, ALogP 7.55, HBA 7, HBD 0, PSA 76.38, QED 0.26
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C)[nH]n2)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)C
InChIKey: ZTECYXDEDUZQNC-QPPBQGQZSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as transfer of fluorescently labelled cholesteryl ester to VLDL by fluorimetry
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 636.56, ALogP 9.06, HBA 4, HBD 1, PSA 61.46, QED 0.27
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C)no2)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)C
InChIKey: QOOLWRYNBIPKFQ-QPPBQGQZSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as transfer of fluorescently labelled cholesteryl ester to VLDL by fluorimetry
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 637.54, ALogP 9.32, HBA 5, HBD 0, PSA 58.81, QED 0.25
Compound (SMILES): CC(C)OC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)C[C@H]1C
InChIKey: ZSYUGKBEHCAXRL-SZNDQCEHSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as transfer of fluorescently labelled cholesteryl ester to VLDL by fluorimetry
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 624.51, ALogP 7.16, HBA 7, HBD 0, PSA 76.38, QED 0.28
Compound (SMILES): CCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)C
InChIKey: HPZDUHFIMPOBIV-OFNKIYASSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as transfer of fluorescently labelled cholesteryl ester to VLDL by fluorimetry
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 652.56, ALogP 7.94, HBA 7, HBD 0, PSA 76.38, QED 0.24
Compound (SMILES): CC(C)OC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)C[C@H]1C(C)C
InChIKey: UXWPNVNEOMLURA-GOTSBHOMSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as transfer of fluorescently labelled cholesteryl ester to VLDL by fluorimetry
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 652.56, ALogP 7.79, HBA 7, HBD 0, PSA 76.38, QED 0.25
Compound (SMILES): CC(C)OC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)C[C@H]1C1CC1
InChIKey: KCELDEABVRAHJR-GOTSBHOMSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as transfer of fluorescently labelled cholesteryl ester to VLDL by fluorimetry
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 650.55, ALogP 7.55, HBA 7, HBD 0, PSA 76.38, QED 0.26
Compound (SMILES): CC(C)OC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CCCO)n2)C[C@H]1C
InChIKey: QOROJGPZFLVAHW-MWTRTKDXSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as transfer of fluorescently labelled cholesteryl ester to VLDL by fluorimetry
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 668.56, ALogP 7, HBA 8, HBD 1, PSA 96.61, QED 0.26
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CCCl)n2)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)C
InChIKey: FVJGUSMWJSWBDH-OFNKIYASSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as transfer of fluorescently labelled cholesteryl ester to VLDL by fluorimetry
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 687.01, ALogP 8.25, HBA 7, HBD 0, PSA 76.38, QED 0.18
Compound (SMILES): CC(C)OC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CCCO)n2)C[C@H]1C(C)C
InChIKey: ITCZRWADFDSYGE-DQEYMECFSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as transfer of fluorescently labelled cholesteryl ester to VLDL by fluorimetry
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 696.62, ALogP 7.64, HBA 8, HBD 1, PSA 96.61, QED 0.23
Compound (SMILES): CC(C)OC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CCN)n2)C[C@H]1C
InChIKey: ORJPAXUXLXQBLC-QRQCRPRQSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as transfer of fluorescently labelled cholesteryl ester to VLDL by fluorimetry
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 653.55, ALogP 6.58, HBA 8, HBD 1, PSA 102.4, QED 0.29
Compound (SMILES): CC(C)OC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CCN)n2)C[C@H]1C(C)C
InChIKey: JCAHFVDJQHMHDN-ZEQRLZLVSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as transfer of fluorescently labelled cholesteryl ester to VLDL by fluorimetry
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 681.6, ALogP 7.22, HBA 8, HBD 1, PSA 102.4, QED 0.25
Compound (SMILES): CC(C)OC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CCN)n2)C[C@H]1C1CC1
InChIKey: KEPUNJAGCBROTF-ZEQRLZLVSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as transfer of fluorescently labelled cholesteryl ester to VLDL by fluorimetry
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 679.59, ALogP 6.97, HBA 8, HBD 1, PSA 102.4, QED 0.26
Compound (SMILES): CCCn1nnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]2C[C@@H](CC)N(C(=O)OC(C)C)c3ccc(C(F)(F)F)cc32)n1
InChIKey: ZLZAPHFRAZFJPD-QPPBQGQZSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as transfer of fluorescently labelled cholesteryl ester to VLDL by fluorimetry
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 666.59, ALogP 8.42, HBA 7, HBD 0, PSA 76.38, QED 0.22
Compound (SMILES): O=C(O)CNCCCc1ccc2oc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)nc2c1
InChIKey: JPUUPOWQVFXSDS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at SIP1 receptor by tango assay
Measurement: EC50 = 0.03162 nM (pChEMBL 10.5)
Descriptors: MW 454.45, ALogP 5.79, HBA 4, HBD 2, PSA 75.36, QED 0.33
Compound (SMILES): CN(CCCc1ccc2oc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)nc2c1)CC(=O)O
InChIKey: KEYBAODRPHQWCE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at SIP1 receptor by tango assay
Measurement: EC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 468.48, ALogP 6.13, HBA 4, HBD 1, PSA 66.57, QED 0.34
Compound (SMILES): O=C(O)CCNCCc1ccc2oc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)nc2c1
InChIKey: PAWCQPGPSSLSAG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at SIP1 receptor by tango assay
Measurement: EC50 = 0.03162 nM (pChEMBL 10.5)
Descriptors: MW 454.45, ALogP 5.79, HBA 4, HBD 2, PSA 75.36, QED 0.33
Compound (SMILES): O=C(O)C1CCN(c2ccc3oc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)nc3c2)CC1
InChIKey: SPGFBRLBSZNQHQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at SIP1 receptor by tango assay
Measurement: EC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 466.46, ALogP 6.48, HBA 4, HBD 1, PSA 66.57, QED 0.37
Compound (SMILES): O=C(O)CC1CCN(c2ccc3oc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)nc3c2)CC1
InChIKey: JPYUAFQCGUZORV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at SIP1 receptor by tango assay
Measurement: EC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 480.49, ALogP 6.87, HBA 4, HBD 1, PSA 66.57, QED 0.34
Compound (SMILES): O=C(O)CN1CCC(c2ccc3oc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)nc3c2)CC1
InChIKey: NPUWSRSKCVFDEY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at SIP1 receptor by tango assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 480.49, ALogP 6.44, HBA 4, HBD 1, PSA 66.57, QED 0.36
Compound (SMILES): O=C(O)CCN1CCC(c2ccc3oc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)nc3c2)CC1
InChIKey: CFXYMBDVVDLAAV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at SIP1 receptor by tango assay
Measurement: EC50 = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 494.51, ALogP 6.83, HBA 4, HBD 1, PSA 66.57, QED 0.32
Compound (SMILES): O=C(O)CN1CCN(c2ccc3oc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)nc3c2)CC1
InChIKey: ZJMJEMNDNHMRBQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at SIP1 receptor by tango assay
Measurement: EC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 481.47, ALogP 5.39, HBA 5, HBD 1, PSA 69.81, QED 0.41
Compound (SMILES): O=C(O)C1CCN(CCc2ccc3oc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)nc3c2)CC1
InChIKey: FIJSVZDIXHXLDD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at SIP1 receptor by tango assay
Measurement: EC50 = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 494.51, ALogP 6.52, HBA 4, HBD 1, PSA 66.57, QED 0.33
Compound (SMILES): O=C(O)C1CCN(CCCc2ccc3oc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)nc3c2)CC1
InChIKey: ALKIJLGJRSRYHL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at SIP1 receptor by tango assay
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 508.54, ALogP 6.91, HBA 4, HBD 1, PSA 66.57, QED 0.29
Compound (SMILES): O=C(O)C1CCCN(CCCc2ccc3oc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)nc3c2)C1
InChIKey: UTSFXNDJQVCMNP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at SIP1 receptor by tango assay
Measurement: EC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 508.54, ALogP 6.91, HBA 4, HBD 1, PSA 66.57, QED 0.29
Compound (SMILES): O=C(O)C1CN(c2ccc3oc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)nc3c2)C1
InChIKey: NBZBURQBPBZQBO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at SIP1 receptor by tango assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 438.41, ALogP 5.7, HBA 4, HBD 1, PSA 66.57, QED 0.44
Compound (SMILES): O=C(O)C1CN(CCc2ccc3oc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)nc3c2)C1
InChIKey: UOUDCIVZTBZFPO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at SIP1 receptor by tango assay
Measurement: EC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 466.46, ALogP 5.74, HBA 4, HBD 1, PSA 66.57, QED 0.39
Compound (SMILES): O=C(O)C1CN(CCCc2ccc3oc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)nc3c2)C1
InChIKey: HCARWJSMYJDNRX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at SIP1 receptor by tango assay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 480.49, ALogP 6.13, HBA 4, HBD 1, PSA 66.57, QED 0.34
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(N(Cc2ccccc2)C(=O)c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: WRJFXINCIXIBPR-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human recombinant FXR expressed in HEK293 cells coexpressing CMX-GAL4N by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 649.96, ALogP 9.55, HBA 5, HBD 1, PSA 92.87, QED 0.16
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(N(C(=O)c2cccc(C(=O)O)c2)c2cccc3ccccc23)c(Cl)c1
InChIKey: YHJQGIYFXMMQMI-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human recombinant FXR expressed in HEK293 cells coexpressing CMX-GAL4N by luciferase reporter gene assay
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 685.99, ALogP 10.83, HBA 5, HBD 1, PSA 92.87, QED 0.16
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: JLDJARVXWQALBQ-VEYUFSJPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at recombinant kappa opioid receptor expressed in human U2OS cells coexpressing beta arrestin/EA complex assessed as beta arrestin recruitment after 60 mins by luminescence spectrophotometry
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 552.72, ALogP 0.91, HBA 6, HBD 6, PSA 182.43, QED 0.16
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)NCC(=O)NCCSC1CC(=O)N(c2ccc(CCC(=O)N3CCC3=O)cc2)C1=O
InChIKey: GRVHLOFNZFEFOG-PCHRRQJLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at recombinant kappa opioid receptor expressed in human U2OS cells coexpressing beta arrestin/EA complex assessed as beta arrestin recruitment after 60 mins by luminescence spectrophotometry
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 968.19, ALogP 1.42, HBA 12, HBD 7, PSA 272.3, QED 0.03
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)NCC(=O)NCC(=O)NCC(=O)NCCSC1CC(=O)N(c2ccc(CCC(=O)N3CCC3=O)cc2)C1=O
InChIKey: FNTHIHAMSILUMJ-DEMYYSEOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at recombinant kappa opioid receptor expressed in human U2OS cells coexpressing beta arrestin/EA complex assessed as beta arrestin recruitment after 60 mins by luminescence spectrophotometry
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1082.29
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)NCC(=O)NCCSC1CC(=O)N(CCC(=O)NCCOCCOCCC(=O)Nc2ccc(CCC(=O)N3CCC3=O)cc2)C1=O
InChIKey: FTPNXXTYSVBPSI-LBYLHHMZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at recombinant kappa opioid receptor expressed in human U2OS cells coexpressing beta arrestin/EA complex assessed as beta arrestin recruitment after 60 mins by luminescence spectrophotometry
Measurement: EC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 1198.45
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)NCC(=O)NCC(=O)NCC(=O)NCCSC1CC(=O)N(CCC(=O)NCCOCCOCCC(=O)Nc2ccc(CCC(=O)N3CCC3=O)cc2)C1=O
InChIKey: ZZCGLDZYRQXSJC-GNDUPZHDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at recombinant kappa opioid receptor expressed in human U2OS cells coexpressing beta arrestin/EA complex assessed as beta arrestin recruitment after 60 mins by luminescence spectrophotometry
Measurement: EC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 1312.56
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(CC(=O)NCCOCCOCC(=O)NCC(=O)NCc2cn(-c3ccc(C(=O)Nc4ccc(CCC(=O)N5CCC5=O)cc4)cc3)nn2)CC1
InChIKey: BCNYFDITTKMHTJ-ABDHSPIISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Agonist activity at kappa opioid receptor in guinea pig ileum assessed as electric field-stimulated response
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1281.53
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(C(=O)NCCOCCOCC(=O)NCC(=O)NCc2cn(-c3ccc(C(=O)Nc4ccc(CCC(=O)N5CCC5=O)cc4)cc3)nn2)CC1
InChIKey: BDPOGJWEPZTCMX-FQFJSIKISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Agonist activity at kappa opioid receptor in guinea pig ileum assessed as electric field-stimulated response
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 1267.5
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)C)c1ccccc1Cl
InChIKey: WXQAJVSEPCGUDJ-UBFVSLLYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human oxytocin receptor assessed as inhibition of oxytocin binding by FLIPR analysis
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 496.05, ALogP 4.06, HBA 3, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): Cc1ccccc1[C@H](C(=O)NC(C)C)N1C(=O)[C@@H](C2Cc3ccccc3C2)NC(=O)[C@H]1CC(C)C
InChIKey: UIFMTIPDTXZNIG-TWJOJJKGSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human oxytocin receptor assessed as inhibition of oxytocin binding by FLIPR analysis
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 475.63, ALogP 3.72, HBA 3, HBD 2, PSA 78.51, QED 0.64
Compound (SMILES): CCc1ccccc1[C@H](C(=O)NC(C)C)N1C(=O)[C@@H](C2Cc3ccccc3C2)NC(=O)[C@H]1CC(C)C
InChIKey: LAFISFXSAFUSDF-ZONZVBGPSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human oxytocin receptor assessed as inhibition of oxytocin binding by FLIPR analysis
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 489.66, ALogP 3.97, HBA 3, HBD 2, PSA 78.51, QED 0.59
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)C)c1ccccc1C(F)(F)F
InChIKey: JUODSTDXFHWKOP-UBFVSLLYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human oxytocin receptor assessed as inhibition of oxytocin binding by FLIPR analysis
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 529.6, ALogP 4.43, HBA 3, HBD 2, PSA 78.51, QED 0.56
Compound (SMILES): COc1ccccc1[C@H](C(=O)NC(C)C)N1C(=O)[C@@H](C2Cc3ccccc3C2)NC(=O)[C@H]1CC(C)C
InChIKey: XUUZYBAWUYHOAO-LGPLSSKUSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human oxytocin receptor assessed as inhibition of oxytocin binding by FLIPR analysis
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 491.63, ALogP 3.42, HBA 4, HBD 2, PSA 87.74, QED 0.59
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)C)c1ccccc1OC(F)(F)F
InChIKey: GAVJIQKTQLKVFL-QLBJFCOMSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human oxytocin receptor assessed as inhibition of oxytocin binding by FLIPR analysis
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 545.6, ALogP 4.31, HBA 4, HBD 2, PSA 87.74, QED 0.52
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)C)c1ccccc1-c1ccccc1
InChIKey: NQHYJQKIQNYBNO-JFHPUIQFSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human oxytocin receptor assessed as inhibition of oxytocin binding by FLIPR analysis
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 537.7, ALogP 5.08, HBA 3, HBD 2, PSA 78.51, QED 0.42
Compound (SMILES): COC(=O)c1ccccc1[C@@H](C(=O)NC(C)C)N1C(=O)[C@@H](C2Cc3ccccc3C2)NC(=O)[C@H]1CC(C)C
InChIKey: NJSYSDOKVKUOJH-CYXNTTPDSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human oxytocin receptor assessed as inhibition of oxytocin binding by FLIPR analysis
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 519.64, ALogP 3.2, HBA 5, HBD 2, PSA 104.81, QED 0.52
Compound (SMILES): NC1(c2ccc(-c3nc4ccccc4cc3-c3ccccc3)cc2)CCC1
InChIKey: HYGFBWZFNKCVQF-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 350.47, ALogP 5.91, HBA 2, HBD 1, PSA 38.91, QED 0.5
Compound (SMILES): NC1(c2ccc(-c3nn4cccc4cc3-c3ccccc3)cc2)CCC1
InChIKey: KIDMFHKRSFOWBW-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 926 nM (pChEMBL 6.03000020980835)
Descriptors: MW 339.44, ALogP 5.01, HBA 3, HBD 1, PSA 43.32, QED 0.57
Compound (SMILES): NC1(c2ccc(-c3nn4ccnc4cc3-c3ccccc3)cc2)CCC1
InChIKey: GRIWUEMXZJIXMP-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: TR-FRET assay: Akt2 inhibitory activity of compounds of the present invention was quantified employing the Akt2 TR-FRET assay as described in the following paragraphs.His-tagged human recombinant kinase full-length Akt2 expressed in insect cells and activated by PDK1 was purchased form Invitrogen (part number PV 3975). As substrate for the kinase reaction the biotinylated peptide biotin-Ahx-KKLNRTLSFAEPG (C-terminus in amide form) was used which can be purchased e.g. from the company Biosynthan GmbH (Berlin-Buch, Germany).For the assay 50 nl of a 100 fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (Greiner Bio-One, Frickenhausen, Germany), 2 ul of a solution of Akt2 in assay buffer [50 mM TRIS/HCl pH 7.5, 5 mM MgCl2, 1 mM dithiothreitol, 0.02% (v/v) Triton X-100 (Sigma)] were added and the mixture was incubated for 15 min at 22 C. to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction.
Measurement: IC50 = 1439 nM (pChEMBL 5.840000152587891)
Descriptors: MW 340.43, ALogP 4.4, HBA 4, HBD 1, PSA 56.21, QED 0.6
Compound (SMILES): NC1(c2ccc(-c3nn4ccccc4c3-c3ccccc3)cc2)CCC1
InChIKey: RIXXOXWVNANJOX-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 339.44, ALogP 5.01, HBA 3, HBD 1, PSA 43.32, QED 0.57
Compound (SMILES): NC1(c2ccc(-c3nc4ccccn4c3-c3ccccc3)cc2)CCC1
InChIKey: ABXVUGZVUCYNCO-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 339.44, ALogP 5.01, HBA 3, HBD 1, PSA 43.32, QED 0.57
Compound (SMILES): NC(=O)c1ccn2c(-c3ccccc3)c(-c3ccc(C4(N)CCC4)cc3)nc2c1
InChIKey: JBTAEEKPONTXSL-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 382.47, ALogP 4.11, HBA 4, HBD 2, PSA 86.41, QED 0.56
Compound (SMILES): NC1(c2ccc(-c3nn4ccc(=O)nc4cc3-c3ccccc3)cc2)CCC1
InChIKey: KTGRXAXPOKGURD-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 8665 nM (pChEMBL 5.059999942779541)
Descriptors: MW 368.44, ALogP 3.76, HBA 5, HBD 1, PSA 73.28, QED 0.6
Compound (SMILES): NC1(c2ccc(-c3ncc4cccn4c3-c3ccccc3)cc2)CCC1
InChIKey: QLMXZXJYKSBDBE-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 787 nM (pChEMBL 6.099999904632568)
Descriptors: MW 339.44, ALogP 5.01, HBA 3, HBD 1, PSA 43.32, QED 0.57
Compound (SMILES): NC1(c2ccc(-c3ncc4nccn4c3-c3ccccc3)cc2)CCC1
InChIKey: YNWTXEUYEFVUCD-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 1262 nM (pChEMBL 5.900000095367432)
Descriptors: MW 340.43, ALogP 4.4, HBA 4, HBD 1, PSA 56.21, QED 0.6
Compound (SMILES): CCn1cnc2cnc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)c21
InChIKey: ZLEDYSWFEJBEGL-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 8976 nM (pChEMBL 5.050000190734863)
Descriptors: MW 368.48, ALogP 5.12, HBA 4, HBD 1, PSA 56.73, QED 0.54
Compound (SMILES): NC1(c2ccc(-c3ncc4ccccc4c3-c3ccccc3)cc2)CCC1
InChIKey: UIKDMTZAMLGVGD-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 350.47, ALogP 5.91, HBA 2, HBD 1, PSA 38.91, QED 0.5
Compound (SMILES): NC1(c2ccc(-c3ncc4ncccc4c3-c3ccccc3)cc2)CCC1
InChIKey: OAVFNCRJWQAXCI-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 351.45, ALogP 5.3, HBA 3, HBD 1, PSA 51.8, QED 0.54
Compound (SMILES): NC1(c2ccc(-c3ncc4cnccc4c3-c3ccccc3)cc2)CCC1
InChIKey: RGRNCTMXYHOPHP-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 351.45, ALogP 5.3, HBA 3, HBD 1, PSA 51.8, QED 0.54
Compound (SMILES): NC1(c2ccc(-c3ncc4ccncc4c3-c3ccccc3)cc2)CCC1
InChIKey: LODATPFQIYRJKC-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 351.45, ALogP 5.3, HBA 3, HBD 1, PSA 51.8, QED 0.54
Compound (SMILES): NC1(c2ccc(-c3ncc4cccnc4c3-c3ccccc3)cc2)CCC1
InChIKey: JJYHGGFMSOGVHA-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 351.45, ALogP 5.3, HBA 3, HBD 1, PSA 51.8, QED 0.54
Compound (SMILES): NC1(c2ccc(-c3c(-c4ccccc4)ccc4ccnn34)cc2)CCC1
InChIKey: GMINCAUYRPRHBG-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 2716 nM (pChEMBL 5.570000171661377)
Descriptors: MW 339.44, ALogP 5.01, HBA 3, HBD 1, PSA 43.32, QED 0.57
Compound (SMILES): NC1(c2ccc(-c3c(-c4ccccc4)ccn4ccnc34)cc2)CCC1
InChIKey: XJHBNEIYDGMVER-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 1807 nM (pChEMBL 5.739999771118164)
Descriptors: MW 339.44, ALogP 5.01, HBA 3, HBD 1, PSA 43.32, QED 0.57
Compound (SMILES): NC1(c2ccc(-c3c(-c4ccccc4)ncc4nccn34)cc2)CCC1
InChIKey: CPPCFBQZCSSDSL-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 5404 nM (pChEMBL 5.269999980926514)
Descriptors: MW 340.43, ALogP 4.4, HBA 4, HBD 1, PSA 56.21, QED 0.6
Compound (SMILES): NC1(c2ccc(-c3c(-c4ccccc4)ccn4ncnc34)cc2)CCC1
InChIKey: SVMKTIMVFDYDLB-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 2668 nM (pChEMBL 5.570000171661377)
Descriptors: MW 340.43, ALogP 4.4, HBA 4, HBD 1, PSA 56.21, QED 0.6
Compound (SMILES): NC1(c2ccc(-c3c(-c4ccccc4)ccc4ncnn34)cc2)CCC1
InChIKey: IVSOAUPZCPKIRF-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 2135 nM (pChEMBL 5.670000076293945)
Descriptors: MW 340.43, ALogP 4.4, HBA 4, HBD 1, PSA 56.21, QED 0.6
Compound (SMILES): Cn1cnc2c(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)ccc21
InChIKey: KQBSFOHZTGMBMA-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 2799 nM (pChEMBL 5.550000190734863)
Descriptors: MW 353.47, ALogP 5.25, HBA 3, HBD 1, PSA 43.84, QED 0.55
Compound (SMILES): NC1(c2ccc(-c3nc4ccccc4c(=O)n3-c3ccccc3)cc2)CCC1
InChIKey: RZIKDNGIUPBPPO-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 7024 nM (pChEMBL 5.150000095367432)
Descriptors: MW 367.45, ALogP 4.39, HBA 4, HBD 1, PSA 60.91, QED 0.58
Compound (SMILES): NC1(c2ccc(-n3c(-c4ccccc4)nc4ccccc4c3=O)cc2)CCC1
InChIKey: VBDPGNXPOVBUGQ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 41722 nM (pChEMBL 4.380000114440918)
Descriptors: MW 367.45, ALogP 4.39, HBA 4, HBD 1, PSA 60.91, QED 0.58
Compound (SMILES): NC(=O)c1cnc(-c2ccc(C3(N)CCC3)cc2)c(-c2ccccc2)c1
InChIKey: GIRZDHCBMNHMEH-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 1042 nM (pChEMBL 5.980000019073486)
Descriptors: MW 343.43, ALogP 3.85, HBA 3, HBD 2, PSA 82, QED 0.75
Compound (SMILES): CN1C/C=C/COCC2CCCN(C2)c2ccnc(n2)Nc2cccc(c2)C1
InChIKey: LNYUDKNXQXNIDZ-NSCUHMNNSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2 using RbING as substrate after 2 hrs by luminometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.51, ALogP 3.45, HBA 6, HBD 1, PSA 53.52, QED 0.71
Compound (SMILES): CN1C/C=C/CCn2ccc3ccc(cc32)-c2ccnc(n2)Nc2cccc(c2)C1
InChIKey: POMYHNIMGZPDRA-NSCUHMNNSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2 using RbING as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 395.51, ALogP 5.23, HBA 5, HBD 1, PSA 45.98, QED 0.41
Compound (SMILES): C1=C/Cn2ccc3ccc(cc32)-c2ccnc(n2)Nc2cccc(c2)COC/1
InChIKey: GHBIFDBGDNHWRO-OWOJBTEDSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2 using RbING as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 368.44, ALogP 4.93, HBA 5, HBD 1, PSA 51.97, QED 0.45
Compound (SMILES): CN1C/C=C/CCOc2cc(ccn2)-c2ccnc(n2)Nc2cccc(c2)C1
InChIKey: GILWXCHDCXNXEJ-NSCUHMNNSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2 using RbING as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 373.46, ALogP 4.05, HBA 6, HBD 1, PSA 63.17, QED 0.6
Compound (SMILES): CN1C/C=C/COCc2cncc(c2)-c2ccnc(n2)Nc2cccc(c2)C1
InChIKey: QYHOUFKSRXQWPG-NSCUHMNNSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2 using RbING as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 373.46, ALogP 3.8, HBA 6, HBD 1, PSA 63.17, QED 0.6
Compound (SMILES): C1=C/COCc2cncc(c2)-c2ccnc(n2)Nc2cccc(c2)COC/1
InChIKey: TWRIPCVWWMPBCA-OWOJBTEDSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2 using RbING as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 360.42, ALogP 3.89, HBA 6, HBD 1, PSA 69.16, QED 0.61
Compound (SMILES): CN1C/C=C/COCc2ccc(o2)-c2ccnc(n2)Nc2cccc(c2)C1
InChIKey: NAMNDYOCPPYNFK-NSCUHMNNSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2 using RbING as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 362.43, ALogP 4, HBA 6, HBD 1, PSA 63.42, QED 0.61
Compound (SMILES): C1=C/COCc2ccc(o2)-c2ccnc(n2)Nc2cccc(c2)COC/1
InChIKey: RADMAAOUVWABJD-OWOJBTEDSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2 using RbING as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 349.39, ALogP 4.08, HBA 6, HBD 1, PSA 69.41, QED 0.62
Compound (SMILES): C1=C/Cn2ccc3ccc(cc32)-c2ccnc(n2)Nc2ccc(OCCN3CCCC3)c(c2)COC/1
InChIKey: OEOVBBKVSXNPSX-ONEGZZNKSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2 using RbING as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 481.6, ALogP 5.4, HBA 7, HBD 1, PSA 64.44, QED 0.39
Compound (SMILES): Cc1cnc2nc1-c1ccc3ccn(c3c1)C/C=C/COCc1cc(ccc1OCCN1CCCC1)N2
InChIKey: LMRBJOUAEXZHHL-SNAWJCMRSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2 using RbING as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 495.63, ALogP 5.71, HBA 7, HBD 1, PSA 64.44, QED 0.37
Compound (SMILES): C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cncc(c2)COC/1
InChIKey: UDJDOFKOOAFZRH-ONEGZZNKSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2 using RbING as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 473.58, ALogP 4.36, HBA 8, HBD 1, PSA 81.63, QED 0.56
Compound (SMILES): C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2ccnc(c2)OCC/1
InChIKey: OXTDGTVIBFENNG-DAFODLJHSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2 using RbING as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 473.58, ALogP 4.61, HBA 8, HBD 1, PSA 81.63, QED 0.55
Compound (SMILES): Cc1cnc2nc1-c1ccnc(c1)OCC/C=C/COCc1cc(ccc1OCCN1CCCC1)N2
InChIKey: DWMYQJBUFRLTQG-GORDUTHDSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2 using RbING as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 487.6, ALogP 4.92, HBA 8, HBD 1, PSA 81.63, QED 0.52
Compound (SMILES): CN1C/C=C/COCc2ccc(o2)-c2ccnc(n2)Nc2ccc(OCCN3CCCC3)c(c2)C1
InChIKey: RVBGHTGHDLQSCG-SNAWJCMRSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 475.59, ALogP 4.47, HBA 8, HBD 1, PSA 75.89, QED 0.55
Compound (SMILES): CN1C/C=C/COCc2ccc(s2)-c2ccnc(n2)Nc2ccc(OCCN3CCCC3)c(c2)C1
InChIKey: SWWXXPBMWZJWOL-SNAWJCMRSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2 using RbING as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 491.66, ALogP 4.94, HBA 8, HBD 1, PSA 62.75, QED 0.52
Compound (SMILES): COCCOc1ccc2cc1CN(C)C/C=C/COCc1ccc(o1)-c1ccnc(n1)N2
InChIKey: CTVGUZZYYBOQJM-ONEGZZNKSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2 using RbING as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 436.51, ALogP 4.02, HBA 8, HBD 1, PSA 81.88, QED 0.49
Compound (SMILES): Cc1cc(SC(CC2CC2)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: MQWQMHPKGLTROT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation activity at human PPARdelta expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 507.6, ALogP 7.54, HBA 5, HBD 1, PSA 59.42, QED 0.3
Compound (SMILES): Cc1cc(SC(Cc2c(F)cccc2C(F)(F)F)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: TZFKQLSFWPNBEM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation activity at human PPARdelta expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 629.62, ALogP 9.14, HBA 5, HBD 1, PSA 59.42, QED 0.15
Compound (SMILES): Cc1cc(SC(Cc2c(Cl)cccc2Cl)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: OMTXFQXTLSQCDH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation activity at human PPARdelta expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 612.52, ALogP 9.29, HBA 5, HBD 1, PSA 59.42, QED 0.19
Compound (SMILES): Cc1cc(SC(Cc2ccc(F)cc2F)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: UDYJBTDOLSXTBP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation activity at human PPARdelta expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 579.61, ALogP 8.26, HBA 5, HBD 1, PSA 59.42, QED 0.16
Compound (SMILES): Cc1cc(SC(Cc2cc(F)ccc2F)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: MFOHCQKSWDSUDO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation activity at human PPARdelta expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 579.61, ALogP 8.26, HBA 5, HBD 1, PSA 59.42, QED 0.16
Compound (SMILES): Cc1cc(SC(Cc2cc(F)c(F)c(F)c2)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: VRQBNZLPOKTLAT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation activity at human PPARdelta expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 597.6, ALogP 8.4, HBA 5, HBD 1, PSA 59.42, QED 0.12
Compound (SMILES): Cc1cc(SC(Cc2c(F)c(F)c(F)c(F)c2F)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: QAYIVENIKDHQKG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation activity at human PPARdelta expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 633.58, ALogP 8.68, HBA 5, HBD 1, PSA 59.42, QED 0.09
Compound (SMILES): Cc1cc(SC(Cc2ccc(-c3ccccc3)cc2)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: CRHWCJFQSNFQMK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation activity at human PPARdelta expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 619.73, ALogP 9.65, HBA 5, HBD 1, PSA 59.42, QED 0.16
Compound (SMILES): Cc1cc(SC(Cc2cccc3ccccc23)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: ZLIUZMRTTZRXTE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation activity at human PPARdelta expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 490.1 nM (pChEMBL 6.309999942779541)
Descriptors: MW 593.69, ALogP 9.14, HBA 5, HBD 1, PSA 59.42, QED 0.17
Compound (SMILES): Cc1cc(SC(Cc2c3ccccc3cc3ccccc23)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: PTSQRTVXWMJAOL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation activity at human PPARalpha expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 643.75, ALogP 10.29, HBA 5, HBD 1, PSA 59.42, QED 0.13
Compound (SMILES): Cc1cc(SC(c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)C(c2ccccc2)c2ccccc2)ccc1OCC(=O)O
InChIKey: PDWRXBMAHCWIFE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation activity at human PPARdelta expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 619.73, ALogP 9.57, HBA 5, HBD 1, PSA 59.42, QED 0.16
Compound (SMILES): CCC(Sc1ccc(OCC(=O)O)c(C)c1)c1sc(-c2ccc(C(F)(F)F)cc2)nc1C
InChIKey: ZFXIEQFQUDNRDD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation activity at human PPARdelta expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 481.56, ALogP 7.15, HBA 5, HBD 1, PSA 59.42, QED 0.35
Compound (SMILES): CCCC(Sc1ccc(OCC(=O)O)c(C)c1)c1sc(-c2ccc(C(F)(F)F)cc2)nc1C
InChIKey: NSJOUOFECXFWLG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation activity at human PPARdelta expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 495.59, ALogP 7.54, HBA 5, HBD 1, PSA 59.42, QED 0.31
Compound (SMILES): CCCCC(Sc1ccc(OCC(=O)O)c(C)c1)c1sc(-c2ccc(C(F)(F)F)cc2)nc1C
InChIKey: JYVHKHHKUPLYOZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation activity at human PPARdelta expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 509.62, ALogP 7.93, HBA 5, HBD 1, PSA 59.42, QED 0.28
Compound (SMILES): Cc1cc(SC(CC(C)C)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: XSSCXIKATZTDKI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation activity at human PPARdelta expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 509.62, ALogP 7.79, HBA 5, HBD 1, PSA 59.42, QED 0.3
Compound (SMILES): C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cc(co2)COC/1
InChIKey: IPKRPPJQWDGNHK-ONEGZZNKSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2 using RbING as substrate after 2 hrs by luminometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.55, ALogP 4.56, HBA 8, HBD 1, PSA 81.88, QED 0.57
Compound (SMILES): COCCOc1ccc2cc1CN(C)C/C=C/COCc1ccc(s1)-c1ccnc(n1)N2
InChIKey: GBFWZCHKVJJGKE-ONEGZZNKSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2 using RbING as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 452.58, ALogP 4.49, HBA 8, HBD 1, PSA 68.74, QED 0.46
Compound (SMILES): C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2ccc(s2)COC/1
InChIKey: HXETYVYQZULBML-ONEGZZNKSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2 using RbING as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 478.62, ALogP 5.03, HBA 8, HBD 1, PSA 68.74, QED 0.53
Compound (SMILES): C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2csc(c2)COC/1
InChIKey: HJLQTCJLJAJRFH-ONEGZZNKSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2 using RbING as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 478.62, ALogP 5.03, HBA 8, HBD 1, PSA 68.74, QED 0.53
Compound (SMILES): C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2ccc(o2)COC/1
InChIKey: NNXDIGHYPZHXTR-ONEGZZNKSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2 using RbING as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 462.55, ALogP 4.56, HBA 8, HBD 1, PSA 81.88, QED 0.57
Compound (SMILES): C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2coc(c2)COC/1
InChIKey: NVQBQWBWTJVBDD-ONEGZZNKSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2 using RbING as substrate after 2 hrs by luminometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.55, ALogP 4.56, HBA 8, HBD 1, PSA 81.88, QED 0.57