lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1cc(Cl)cc(NC(=O)c2sc(Cl)cc2S(=O)(=O)N(C)c2ccc(OCC)c(OC)c2)c1
InChIKey: CSWGQEHEYAADCX-UHFFFAOYSA-N
Target: Sterol regulatory element-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36956
Assay: Activation of SREBP1c (unknown origin)
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 587.5, ALogP 5.72, HBA 8, HBD 1, PSA 111.24, QED 0.3
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)n(CCN3CCOCC3)c3c(-c4ccccc4Cn4cc(CCN(CCN5CCOCC5)S(=O)(=O)c5ccc(F)cc5)c5ccccc54)cccc23)cc(C)c1Cl
InChIKey: ULWOGXVITYJIMJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 990.64, ALogP 9.33, HBA 10, HBD 1, PSA 118.71, QED 0.07
Compound (SMILES): O=S(=O)(c1cccc(N2CCNCC2)c1)n1cccc1-c1ccccc1
InChIKey: XBHTWHZBPNLIOV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor extracted from HEK293 cell membrane by microbeta plate reader analysis
Measurement: Ki = 2174 nM (pChEMBL 5.659999847412109)
Descriptors: MW 367.47, ALogP 2.8, HBA 5, HBD 1, PSA 54.34, QED 0.77
Compound (SMILES): CCCNNC(=O)c1ccc(Cn2cc(Nc3ncc(Cl)c(-c4cnc5ccc(-c6ccccc6)cn45)n3)cn2)cc1
InChIKey: HWLVWBSFCUDEEE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs in presence of ATP by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 578.08, ALogP 5.74, HBA 9, HBD 3, PSA 114.06, QED 0.14
Compound (SMILES): Cn1c(=O)n(C(C)(C)C#N)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: KGAAOKXUCALAPY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 393.45, ALogP 4.36, HBA 6, HBD 0, PSA 76.5, QED 0.45
Compound (SMILES): CC(=O)O.O=C(NO)c1ccc(CN2C(=O)[C@@H]3CCCN3Cc3ccccc32)cc1
InChIKey: NAJRHNQZXOMIFD-FERBBOLQSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of N-terminal GST-tagged recombinant human HDAC7 (518 to end residues) expressed in baculovirus expression system using Boc-Lys (Tfa)-AMC as substrate incubated for 120 mins by fluorescence analysis
Measurement: IC50 = 8.94 nM (pChEMBL 8.050000190734863)
Descriptors: MW 351.41, ALogP 2.32, HBA 4, HBD 2, PSA 72.88, QED 0.66
Compound (SMILES): COc1cc(-c2cnn3c2C(=O)N(c2ccc(C(F)(F)F)cc2)C[C@@H]3C)ccn1
InChIKey: ZPFWSHPUBHNYIJ-LBPRGKRZSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.38, ALogP 4.19, HBA 5, HBD 0, PSA 60.25, QED 0.66
Compound (SMILES): CNc1cc(-c2cnn3c2C(=O)N(c2ccc(C(F)(F)F)cc2)C[C@@H]3C)ccn1
InChIKey: QIVAVPBXWFGCRX-LBPRGKRZSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.39, ALogP 4.23, HBA 5, HBD 1, PSA 63.05, QED 0.71
Compound (SMILES): COC(c1ccc(F)cc1Cl)c1cnc2n1CCN(c1cn[nH]c(=O)c1Cl)C2
InChIKey: BTYWGUNWQBPKKY-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN4
Assay: Inhibition of TRPC4 (unknown origin) expressed in HEK293 cells assessed as reduction in englerin A stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 424.26, ALogP 3.17, HBA 6, HBD 1, PSA 76.04, QED 0.7
Compound (SMILES): COC(=O)C(CC(=O)Nc1ccc(C(=O)c2nccn2C)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: VGUPNHASVBYZOM-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to His-tagged LDHA (unknown origin) assessed as dissociation constant in presence of NADPH under steady state condition by surface plasmon resonance
Measurement: Kd = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 459.42, ALogP 3.96, HBA 6, HBD 1, PSA 90.29, QED 0.43
Compound (SMILES): COc1ncc(-c2ccn3nc(NC(=O)NCCOc4cccnc4)cc3c2)cc1OC(F)F
InChIKey: RMENQCHAGAXAKH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human 786-0 cells assessed as reduction in AKT phosphorylation at S473 residue incubated for 2 hrs by Western blot analysis
Measurement: EC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 470.44, ALogP 3.6, HBA 8, HBD 2, PSA 111.9, QED 0.36
Compound (SMILES): COc1cccc(-c2cccn2S(=O)(=O)c2cccc(N3CCNCC3)c2)c1
InChIKey: BJFGQBMRYAWEMM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor extracted from HEK293 cell membrane by microbeta plate reader analysis
Measurement: Ki = 5199 nM (pChEMBL 5.28000020980835)
Descriptors: MW 397.5, ALogP 2.81, HBA 6, HBD 1, PSA 63.57, QED 0.72
Compound (SMILES): N#CC1(CNc2cccc(-c3cc(Nc4cnn(Cc5ccc(C(=O)Nc6ccccc6N)cc5)c4)ncc3Cl)n2)CCOCC1
InChIKey: PACHKDZLOQGLDD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs in presence of ATP by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 634.14, ALogP 6.35, HBA 10, HBD 4, PSA 155.8, QED 0.13
Compound (SMILES): O=S(=O)(c1cccc(NC2CCNCC2)c1)n1cccc1-c1ccccc1
InChIKey: OVLNHLGPWXBYPN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor extracted from HEK293 cell membrane by microbeta plate reader analysis
Measurement: Ki = 10770 nM (pChEMBL 4.96999979019165)
Descriptors: MW 381.5, ALogP 3.56, HBA 5, HBD 2, PSA 63.13, QED 0.71
Compound (SMILES): O=C(CCCCCn1cc(Nc2ncc(Cl)c(-c3cnc4ccccn34)n2)cn1)NO
InChIKey: KLHSJLSXMSEODL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs in presence of ATP by FRET assay
Measurement: IC50 = 1587 nM (pChEMBL 5.800000190734863)
Descriptors: MW 440.89, ALogP 3.45, HBA 9, HBD 3, PSA 122.26, QED 0.21
Compound (SMILES): CCCNNC(=O)CCCCCn1cc(Nc2ncc(Cl)c(-c3cnc4ccccn34)n2)cn1
InChIKey: PBIGREVGMNJQFD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs in presence of ATP by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.99, ALogP 3.98, HBA 9, HBD 3, PSA 114.06, QED 0.21
Compound (SMILES): CN(C)CCCn1c(SCc2ccc(/C=C/C(=O)NO)cc2)nc2ccccc21
InChIKey: NNVFBEZKIQPVJI-OUKQBFOZSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 410.54, ALogP 3.8, HBA 6, HBD 2, PSA 70.39, QED 0.24
Compound (SMILES): O=C(COc1ccc(-c2cccc(Cl)c2)cc1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: PGLQPMIYELXADW-NDEPHWFRSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Agonist activity at P2Y12R (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.99, ALogP 5.78, HBA 4, HBD 2, PSA 84.86, QED 0.26
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(-n3nc(N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIKey: YZZBNKVFMULQCU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsome
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 425.23, ALogP 1.81, HBA 8, HBD 3, PSA 148.75, QED 0.58
Compound (SMILES): CC(=O)O.O=C(CCCCCN1C(=O)[C@@H]2CCCN2Cc2ccccc21)NO
InChIKey: MJUHZHGDWPHUEQ-NTISSMGPSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of N-terminal GST-tagged recombinant human HDAC7 (518 to end residues) expressed in baculovirus expression system using Boc-Lys (Tfa)-AMC as substrate incubated for 120 mins by fluorescence analysis
Measurement: IC50 = 731 nM (pChEMBL 6.139999866485596)
Descriptors: MW 331.42, ALogP 2.06, HBA 4, HBD 2, PSA 72.88, QED 0.48
Compound (SMILES): N#CC1(CNc2cccc(-c3cc(Nc4cnn(CCCCCCC(=O)Nc5ccccc5N)c4)ncc3Cl)n2)CCOCC1
InChIKey: CLXYQSBJIUDDFW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs in presence of ATP by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 628.18, ALogP 6.64, HBA 10, HBD 4, PSA 155.8, QED 0.09
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)ncc1F
InChIKey: FOKOZXITMRFJDN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs in presence of ATP by FRET assay
Measurement: IC50 = 9631 nM (pChEMBL 5.019999980926514)
Descriptors: MW 498.53, ALogP 5.56, HBA 6, HBD 4, PSA 112.58, QED 0.15
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2cnn(CCCCCCC(=O)NO)c2)ncc1F
InChIKey: RCASSTFEWXEOHP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs in presence of ATP by FRET assay
Measurement: IC50 = 6488 nM (pChEMBL 5.190000057220459)
Descriptors: MW 445.47, ALogP 4.43, HBA 7, HBD 3, PSA 101.3, QED 0.23
Compound (SMILES): O=S(=O)(c1ccccc1)n1cccc1-c1cccc(N2CCNCC2)c1
InChIKey: QRMJZHWKWUHPFF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor extracted from HEK293 cell membrane by microbeta plate reader analysis
Measurement: Ki = 2699 nM (pChEMBL 5.570000171661377)
Descriptors: MW 367.47, ALogP 2.8, HBA 5, HBD 1, PSA 54.34, QED 0.77
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2cnn(CCCCCC(=O)NO)c2)ncc1F
InChIKey: LLHGACFYBCCFIW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs in presence of ATP by FRET assay
Measurement: IC50 = 8853 nM (pChEMBL 5.050000190734863)
Descriptors: MW 431.44, ALogP 4.04, HBA 7, HBD 3, PSA 101.3, QED 0.25
Compound (SMILES): CCCNNC(=O)CCCCCCn1cc(Nc2ncc(Cl)c(-c3cnc4ccccn34)n2)cn1
InChIKey: WGBTUGLOTTWDJI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs in presence of ATP by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.02, ALogP 4.37, HBA 9, HBD 3, PSA 114.06, QED 0.19
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(Cc5ccccc5)coc4c3)cc2)CC1
InChIKey: KGCSMEVSSKPBDK-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: O00238
Assay: Inhibition of human ALK6 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 383.5, ALogP 4.84, HBA 4, HBD 0, PSA 32.51, QED 0.5
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2ccc(NC(=O)CCCCCCC(=O)Nc3ccccc3N)cc2)ncc1F
InChIKey: VTKYIOVWBAZBHC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs in presence of ATP by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 573.64, ALogP 7.28, HBA 6, HBD 4, PSA 118.37, QED 0.1
Compound (SMILES): CCCNNC(=O)c1ccc(Cn2cc(Nc3ncc(Cl)c(-c4cnc5ccc(-c6ccccc6)cn45)n3)cn2)cc1
InChIKey: HWLVWBSFCUDEEE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs in presence of ATP by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 578.08, ALogP 5.74, HBA 9, HBD 3, PSA 114.06, QED 0.14
Compound (SMILES): Cn1c(=O)n(C(C)(C)C#N)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: KGAAOKXUCALAPY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 393.45, ALogP 4.36, HBA 6, HBD 0, PSA 76.5, QED 0.45
Compound (SMILES): CC(=O)O.O=C(NO)c1ccc(CN2C(=O)[C@@H]3CCCN3Cc3ccccc32)cc1
InChIKey: NAJRHNQZXOMIFD-FERBBOLQSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of N-terminal FLAG-tagged recombinant human HDAC10 (2 to 631 residues) expressed in baculovirus sf9 insect cells expression system using Boc-Lys (Ac)-AMC as substrate incubated for 120 mins by fluorescence analysis
Measurement: IC50 = 1319 nM (pChEMBL 5.880000114440918)
Descriptors: MW 351.41, ALogP 2.32, HBA 4, HBD 2, PSA 72.88, QED 0.66
Compound (SMILES): COc1cc(-c2cnn3c2C(=O)N(c2ccc(C(F)(F)F)cc2)C[C@@H]3C)ccn1
InChIKey: ZPFWSHPUBHNYIJ-LBPRGKRZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 402.38, ALogP 4.19, HBA 5, HBD 0, PSA 60.25, QED 0.66
Compound (SMILES): CNc1cc(-c2cnn3c2C(=O)N(c2ccc(C(F)(F)F)cc2)C[C@@H]3C)ccn1
InChIKey: QIVAVPBXWFGCRX-LBPRGKRZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.39, ALogP 4.23, HBA 5, HBD 1, PSA 63.05, QED 0.71
Compound (SMILES): COC(c1ccc(F)cc1Cl)c1cnc2n1CCN(c1cn[nH]c(=O)c1Cl)C2
InChIKey: BTYWGUNWQBPKKY-UHFFFAOYSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y210
Assay: Inhibition of TRPC6 (unknown origin) expressed in HEK293 cells assessed as reduction in OAG stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.26, ALogP 3.17, HBA 6, HBD 1, PSA 76.04, QED 0.7
Compound (SMILES): COC(=O)C(CC(=O)Nc1ccc(C(=O)c2nccn2C)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: VGUPNHASVBYZOM-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to His-tagged LDHA (unknown origin) assessed as dissociation constant in absence of NADPH under steady state condition by surface plasmon resonance
Measurement: Kd = 52200 nM (pChEMBL 4.28000020980835)
Descriptors: MW 459.42, ALogP 3.96, HBA 6, HBD 1, PSA 90.29, QED 0.43
Compound (SMILES): COc1ncc(-c2ccn3nc(NC(=O)NCCOc4cccnc4)cc3c2)cc1OC(F)F
InChIKey: RMENQCHAGAXAKH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3Kgamma in mouse RAW264.7 cells assessed as reduction in AKT phosphorylation at S473 residue incubated for 2 hrs by Western blot analysis
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 470.44, ALogP 3.6, HBA 8, HBD 2, PSA 111.9, QED 0.36
Compound (SMILES): N#CC1(CNc2cccc(-c3cc(Nc4cnn(Cc5ccc(C(=O)Nc6ccccc6N)cc5)c4)ncc3Cl)n2)CCOCC1
InChIKey: PACHKDZLOQGLDD-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using Ac-Leu-Gly-Lys(Tfa)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 634.14, ALogP 6.35, HBA 10, HBD 4, PSA 155.8, QED 0.13
Compound (SMILES): O=C(CCCCCn1cc(Nc2ncc(Cl)c(-c3cnc4ccccn34)n2)cn1)NO
InChIKey: KLHSJLSXMSEODL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs in presence of ATP by FRET assay
Measurement: IC50 = 566 nM (pChEMBL 6.25)
Descriptors: MW 440.89, ALogP 3.45, HBA 9, HBD 3, PSA 122.26, QED 0.21
Compound (SMILES): CCCNNC(=O)CCCCCn1cc(Nc2ncc(Cl)c(-c3cnc4ccccn34)n2)cn1
InChIKey: PBIGREVGMNJQFD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs in presence of ATP by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.99, ALogP 3.98, HBA 9, HBD 3, PSA 114.06, QED 0.21
Compound (SMILES): CN(C)CCCn1c(SCc2ccc(/C=C/C(=O)NO)cc2)nc2ccccc21
InChIKey: NNVFBEZKIQPVJI-OUKQBFOZSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5 (unknown origin)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 410.54, ALogP 3.8, HBA 6, HBD 2, PSA 70.39, QED 0.24
Compound (SMILES): O=C(COc1ccc(-c2cccc(Cl)c2)cc1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: PGLQPMIYELXADW-NDEPHWFRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.99, ALogP 5.78, HBA 4, HBD 2, PSA 84.86, QED 0.26
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(-n3nc(N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIKey: YZZBNKVFMULQCU-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsome
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 425.23, ALogP 1.81, HBA 8, HBD 3, PSA 148.75, QED 0.58
Compound (SMILES): CC(=O)O.O=C(CCCCCN1C(=O)[C@@H]2CCCN2Cc2ccccc21)NO
InChIKey: MJUHZHGDWPHUEQ-NTISSMGPSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of N-terminal FLAG-tagged recombinant human HDAC10 (2 to 631 residues) expressed in baculovirus sf9 insect cells expression system using Boc-Lys (Ac)-AMC as substrate incubated for 120 mins by fluorescence analysis
Measurement: IC50 = 961 nM (pChEMBL 6.019999980926514)
Descriptors: MW 331.42, ALogP 2.06, HBA 4, HBD 2, PSA 72.88, QED 0.48
Compound (SMILES): N#CC1(CNc2cccc(-c3cc(Nc4cnn(CCCCCCC(=O)Nc5ccccc5N)c4)ncc3Cl)n2)CCOCC1
InChIKey: CLXYQSBJIUDDFW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs in presence of ATP by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 628.18, ALogP 6.64, HBA 10, HBD 4, PSA 155.8, QED 0.09
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)ncc1F
InChIKey: FOKOZXITMRFJDN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs in presence of ATP by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.53, ALogP 5.56, HBA 6, HBD 4, PSA 112.58, QED 0.15
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2cnn(CCCCCCC(=O)NO)c2)ncc1F
InChIKey: RCASSTFEWXEOHP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs in presence of ATP by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.47, ALogP 4.43, HBA 7, HBD 3, PSA 101.3, QED 0.23
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2cnn(CCCCCC(=O)NO)c2)ncc1F
InChIKey: LLHGACFYBCCFIW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs in presence of ATP by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.44, ALogP 4.04, HBA 7, HBD 3, PSA 101.3, QED 0.25
Compound (SMILES): CCCNNC(=O)CCCCCCn1cc(Nc2ncc(Cl)c(-c3cnc4ccccn34)n2)cn1
InChIKey: WGBTUGLOTTWDJI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs in presence of ATP by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.02, ALogP 4.37, HBA 9, HBD 3, PSA 114.06, QED 0.19
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2ccc(NC(=O)CCCCCCC(=O)Nc3ccccc3N)cc2)ncc1F
InChIKey: VTKYIOVWBAZBHC-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using Ac-Leu-Gly-Lys(Tfa)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 573.64, ALogP 7.28, HBA 6, HBD 4, PSA 118.37, QED 0.1
Compound (SMILES): CCCNNC(=O)c1ccc(Cn2cc(Nc3ncc(Cl)c(-c4cnc5ccc(-c6ccccc6)cn45)n3)cn2)cc1
InChIKey: HWLVWBSFCUDEEE-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using Ac-Leu-Gly-Lys(Tfa)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 578.08, ALogP 5.74, HBA 9, HBD 3, PSA 114.06, QED 0.14
Compound (SMILES): Cn1c(=O)n(C(C)(C)C#N)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: KGAAOKXUCALAPY-UHFFFAOYSA-N
Target: Alpha-1-antitrypsin-related protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20848
Assay: Inhibition of ATR (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 393.45, ALogP 4.36, HBA 6, HBD 0, PSA 76.5, QED 0.45
Compound (SMILES): CC(=O)O.O=C(NO)c1ccc(CN2C(=O)[C@@H]3CCCN3Cc3ccccc32)cc1
InChIKey: NAJRHNQZXOMIFD-FERBBOLQSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant human full length HDAC11 using Boc-Lys (Tfa)-AMC as substrate incubated for 120 mins by fluorescence analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 351.41, ALogP 2.32, HBA 4, HBD 2, PSA 72.88, QED 0.66
Compound (SMILES): COc1cc(-c2cnn3c2C(=O)N(c2ccc(C(F)(F)F)cc2)C[C@@H]3C)ccn1
InChIKey: ZPFWSHPUBHNYIJ-LBPRGKRZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.38, ALogP 4.19, HBA 5, HBD 0, PSA 60.25, QED 0.66
Compound (SMILES): CNc1cc(-c2cnn3c2C(=O)N(c2ccc(C(F)(F)F)cc2)C[C@@H]3C)ccn1
InChIKey: QIVAVPBXWFGCRX-LBPRGKRZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.39, ALogP 4.23, HBA 5, HBD 1, PSA 63.05, QED 0.71
Compound (SMILES): COC(c1ccc(F)cc1Cl)c1cnc2n1CCN(c1cn[nH]c(=O)c1Cl)C2
InChIKey: BTYWGUNWQBPKKY-UHFFFAOYSA-N
Target: Short transient receptor potential channel 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCX4
Assay: Inhibition of TRPC7 (unknown origin) expressed in HEK293 cells assessed as reduction in OAG stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.26, ALogP 3.17, HBA 6, HBD 1, PSA 76.04, QED 0.7
Compound (SMILES): COc1ncc(-c2ccn3nc(NC(=O)NCCOc4cccnc4)cc3c2)cc1OC(F)F
InChIKey: RMENQCHAGAXAKH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Raji cells assessed as reduction in AKT phosphorylation at S473 residue incubated for 2 hrs by Western blot analysis
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 470.44, ALogP 3.6, HBA 8, HBD 2, PSA 111.9, QED 0.36
Compound (SMILES): N#CC1(CNc2cccc(-c3cc(Nc4cnn(Cc5ccc(C(=O)Nc6ccccc6N)cc5)c4)ncc3Cl)n2)CCOCC1
InChIKey: PACHKDZLOQGLDD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 634.14, ALogP 6.35, HBA 10, HBD 4, PSA 155.8, QED 0.13
Compound (SMILES): O=C(CCCCCn1cc(Nc2ncc(Cl)c(-c3cnc4ccccn34)n2)cn1)NO
InChIKey: KLHSJLSXMSEODL-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using Ac-Leu-Gly-Lys(Tfa)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.89, ALogP 3.45, HBA 9, HBD 3, PSA 122.26, QED 0.21
Compound (SMILES): CCCNNC(=O)CCCCCn1cc(Nc2ncc(Cl)c(-c3cnc4ccccn34)n2)cn1
InChIKey: PBIGREVGMNJQFD-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using Ac-Leu-Gly-Lys(Tfa)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 481.99, ALogP 3.98, HBA 9, HBD 3, PSA 114.06, QED 0.21
Compound (SMILES): CN(C)CCCn1c(SCc2ccc(/C=C/C(=O)NO)cc2)nc2ccccc21
InChIKey: NNVFBEZKIQPVJI-OUKQBFOZSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 (unknown origin)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 410.54, ALogP 3.8, HBA 6, HBD 2, PSA 70.39, QED 0.24
Compound (SMILES): O=C(COc1ccc(-c2cccc(Cl)c2)cc1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: PGLQPMIYELXADW-NDEPHWFRSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Agonist activity at CXCR5 (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.99, ALogP 5.78, HBA 4, HBD 2, PSA 84.86, QED 0.26
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(-n3nc(N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIKey: YZZBNKVFMULQCU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsome
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 425.23, ALogP 1.81, HBA 8, HBD 3, PSA 148.75, QED 0.58
Compound (SMILES): CC(=O)O.O=C(CCCCCN1C(=O)[C@@H]2CCCN2Cc2ccccc21)NO
InChIKey: MJUHZHGDWPHUEQ-NTISSMGPSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant human full length HDAC11 using Boc-Lys (Tfa)-AMC as substrate incubated for 120 mins by fluorescence analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 331.42, ALogP 2.06, HBA 4, HBD 2, PSA 72.88, QED 0.48
Compound (SMILES): N#CC1(CNc2cccc(-c3cc(Nc4cnn(CCCCCCC(=O)Nc5ccccc5N)c4)ncc3Cl)n2)CCOCC1
InChIKey: CLXYQSBJIUDDFW-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using Ac-Leu-Gly-Lys(Tfa)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 628.18, ALogP 6.64, HBA 10, HBD 4, PSA 155.8, QED 0.09
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)ncc1F
InChIKey: FOKOZXITMRFJDN-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using Ac-Leu-Gly-Lys(Tfa)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.53, ALogP 5.56, HBA 6, HBD 4, PSA 112.58, QED 0.15
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2cnn(CCCCCCC(=O)NO)c2)ncc1F
InChIKey: RCASSTFEWXEOHP-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using Ac-Leu-Gly-Lys(Tfa)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.47, ALogP 4.43, HBA 7, HBD 3, PSA 101.3, QED 0.23
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2cnn(CCCCCC(=O)NO)c2)ncc1F
InChIKey: LLHGACFYBCCFIW-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using Ac-Leu-Gly-Lys(Tfa)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.44, ALogP 4.04, HBA 7, HBD 3, PSA 101.3, QED 0.25
Compound (SMILES): CCCNNC(=O)CCCCCCn1cc(Nc2ncc(Cl)c(-c3cnc4ccccn34)n2)cn1
InChIKey: WGBTUGLOTTWDJI-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using Ac-Leu-Gly-Lys(Tfa)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 496.02, ALogP 4.37, HBA 9, HBD 3, PSA 114.06, QED 0.19
Compound (SMILES): Cn1c(=O)n(C(C)(C)C#N)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: KGAAOKXUCALAPY-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 393.45, ALogP 4.36, HBA 6, HBD 0, PSA 76.5, QED 0.45
Compound (SMILES): COc1cc(-c2cnn3c2C(=O)N(c2ccc(C(F)(F)F)cc2)C[C@@H]3C)ccn1
InChIKey: ZPFWSHPUBHNYIJ-LBPRGKRZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.38, ALogP 4.19, HBA 5, HBD 0, PSA 60.25, QED 0.66
Compound (SMILES): CNc1cc(-c2cnn3c2C(=O)N(c2ccc(C(F)(F)F)cc2)C[C@@H]3C)ccn1
InChIKey: QIVAVPBXWFGCRX-LBPRGKRZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.39, ALogP 4.23, HBA 5, HBD 1, PSA 63.05, QED 0.71
Compound (SMILES): N#CC1(CNc2cccc(-c3cc(Nc4cnn(Cc5ccc(C(=O)Nc6ccccc6N)cc5)c4)ncc3Cl)n2)CCOCC1
InChIKey: PACHKDZLOQGLDD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 634.14, ALogP 6.35, HBA 10, HBD 4, PSA 155.8, QED 0.13
Compound (SMILES): CN(C)CCCn1c(SCc2ccc(/C=C/C(=O)NO)cc2)nc2ccccc21
InChIKey: NNVFBEZKIQPVJI-OUKQBFOZSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of HDAC9 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 410.54, ALogP 3.8, HBA 6, HBD 2, PSA 70.39, QED 0.24
Compound (SMILES): O=C(COc1ccc(-c2cccc(Cl)c2)cc1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: PGLQPMIYELXADW-NDEPHWFRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at A3AR (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.99, ALogP 5.78, HBA 4, HBD 2, PSA 84.86, QED 0.26
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(-n3nc(N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIKey: YZZBNKVFMULQCU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsome
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 425.23, ALogP 1.81, HBA 8, HBD 3, PSA 148.75, QED 0.58
Compound (SMILES): CNc1cc(-c2cnn3c2C(=O)N(c2ccc(C(F)(F)F)cc2)C[C@@H]3C)ccn1
InChIKey: QIVAVPBXWFGCRX-LBPRGKRZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.39, ALogP 4.23, HBA 5, HBD 1, PSA 63.05, QED 0.71
Compound (SMILES): N#CC1(CNc2cccc(-c3cc(Nc4cnn(Cc5ccc(C(=O)Nc6ccccc6N)cc5)c4)ncc3Cl)n2)CCOCC1
InChIKey: PACHKDZLOQGLDD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 634.14, ALogP 6.35, HBA 10, HBD 4, PSA 155.8, QED 0.13
Compound (SMILES): CN(C)CCCn1c(SCc2ccc(/C=C/C(=O)NO)cc2)nc2ccccc21
InChIKey: NNVFBEZKIQPVJI-OUKQBFOZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 410.54, ALogP 3.8, HBA 6, HBD 2, PSA 70.39, QED 0.24
Compound (SMILES): O=C(COc1ccc(-c2cccc(Cl)c2)cc1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: PGLQPMIYELXADW-NDEPHWFRSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Antagonist activity at LPAR3 (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.99, ALogP 5.78, HBA 4, HBD 2, PSA 84.86, QED 0.26
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(-n3nc(N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIKey: YZZBNKVFMULQCU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome using midazolam as substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 425.23, ALogP 1.81, HBA 8, HBD 3, PSA 148.75, QED 0.58
Compound (SMILES): N#CC1(CNc2cccc(-c3cc(Nc4cnn(Cc5ccc(C(=O)Nc6ccccc6N)cc5)c4)ncc3Cl)n2)CCOCC1
InChIKey: PACHKDZLOQGLDD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 634.14, ALogP 6.35, HBA 10, HBD 4, PSA 155.8, QED 0.13
Compound (SMILES): CN(C)CCCn1c(SCc2ccc(/C=C/C(=O)NO)cc2)nc2ccccc21
InChIKey: NNVFBEZKIQPVJI-OUKQBFOZSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 410.54, ALogP 3.8, HBA 6, HBD 2, PSA 70.39, QED 0.24
Compound (SMILES): O=C(COc1ccc(-c2cccc(Cl)c2)cc1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: PGLQPMIYELXADW-NDEPHWFRSA-N
Target: Lysophosphatidic acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99677
Assay: Antagonist activity at LPAR4 (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.99, ALogP 5.78, HBA 4, HBD 2, PSA 84.86, QED 0.26
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(-n3nc(N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIKey: YZZBNKVFMULQCU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome using testosterone as substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 425.23, ALogP 1.81, HBA 8, HBD 3, PSA 148.75, QED 0.58
Compound (SMILES): N#CC1(CNc2cccc(-c3cc(Nc4cnn(Cc5ccc(C(=O)Nc6ccccc6N)cc5)c4)ncc3Cl)n2)CCOCC1
InChIKey: PACHKDZLOQGLDD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 634.14, ALogP 6.35, HBA 10, HBD 4, PSA 155.8, QED 0.13
Compound (SMILES): CN(C)CCCn1c(SCc2ccc(/C=C/C(=O)NO)cc2)nc2ccccc21
InChIKey: NNVFBEZKIQPVJI-OUKQBFOZSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin)
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 410.54, ALogP 3.8, HBA 6, HBD 2, PSA 70.39, QED 0.24
Compound (SMILES): O=C(COc1ccc(-c2cccc(Cl)c2)cc1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: PGLQPMIYELXADW-NDEPHWFRSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12R (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.99, ALogP 5.78, HBA 4, HBD 2, PSA 84.86, QED 0.26
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(-n3nc(N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIKey: YZZBNKVFMULQCU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsome
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 425.23, ALogP 1.81, HBA 8, HBD 3, PSA 148.75, QED 0.58
Compound (SMILES): N#CC1(CNc2cccc(-c3cc(Nc4cnn(Cc5ccc(C(=O)Nc6ccccc6N)cc5)c4)ncc3Cl)n2)CCOCC1
InChIKey: PACHKDZLOQGLDD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 634.14, ALogP 6.35, HBA 10, HBD 4, PSA 155.8, QED 0.13
Compound (SMILES): O=C(COc1ccc(-c2cccc(Cl)c2)cc1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: PGLQPMIYELXADW-NDEPHWFRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at CB2 (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.99, ALogP 5.78, HBA 4, HBD 2, PSA 84.86, QED 0.26
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(-n3nc(N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIKey: YZZBNKVFMULQCU-UHFFFAOYSA-N
Target: UDP-glucuronosyltransferase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22309
Assay: Inhibition of human recombinant UGT1A1 in presence of UDPGA cofactor
Measurement: IC50 = 37500 nM (pChEMBL 4.429999828338623)
Descriptors: MW 425.23, ALogP 1.81, HBA 8, HBD 3, PSA 148.75, QED 0.58
Compound (SMILES): N#CC1(CNc2cccc(-c3cc(Nc4cnn(Cc5ccc(C(=O)Nc6ccccc6N)cc5)c4)ncc3Cl)n2)CCOCC1
InChIKey: PACHKDZLOQGLDD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of DRAK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 634.14, ALogP 6.35, HBA 10, HBD 4, PSA 155.8, QED 0.13
Compound (SMILES): O=C(COc1ccc(-c2cccc(Cl)c2)cc1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: PGLQPMIYELXADW-NDEPHWFRSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity at CXCR5 (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.99, ALogP 5.78, HBA 4, HBD 2, PSA 84.86, QED 0.26
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(-n3nc(N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIKey: YZZBNKVFMULQCU-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Substrate activity at BCRP in human Caco-2 cells at 0.0457 to 100 uM measured for 120 mins
Measurement: IC50 = 34400 nM (pChEMBL 4.460000038146973)
Descriptors: MW 425.23, ALogP 1.81, HBA 8, HBD 3, PSA 148.75, QED 0.58
Compound (SMILES): N#CC1(CNc2cccc(-c3cc(Nc4cnn(Cc5ccc(C(=O)Nc6ccccc6N)cc5)c4)ncc3Cl)n2)CCOCC1
InChIKey: PACHKDZLOQGLDD-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of P70S6K (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 634.14, ALogP 6.35, HBA 10, HBD 4, PSA 155.8, QED 0.13
Compound (SMILES): O=C(COc1ccc(-c2cccc(Cl)c2)cc1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: PGLQPMIYELXADW-NDEPHWFRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at A3AR (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.99, ALogP 5.78, HBA 4, HBD 2, PSA 84.86, QED 0.26
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(-n3nc(N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIKey: YZZBNKVFMULQCU-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Inhibition of OATP1B1 (unknown origin) stably transfected in HEK293 cells at 1 to 100 uM
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 425.23, ALogP 1.81, HBA 8, HBD 3, PSA 148.75, QED 0.58
Compound (SMILES): N#CC1(CNc2cccc(-c3cc(Nc4cnn(Cc5ccc(C(=O)Nc6ccccc6N)cc5)c4)ncc3Cl)n2)CCOCC1
InChIKey: PACHKDZLOQGLDD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AurorA (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 634.14, ALogP 6.35, HBA 10, HBD 4, PSA 155.8, QED 0.13
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(-n3nc(N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIKey: YZZBNKVFMULQCU-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.23, ALogP 1.81, HBA 8, HBD 3, PSA 148.75, QED 0.58
Compound (SMILES): N#CC1(CNc2cccc(-c3cc(Nc4cnn(Cc5ccc(C(=O)Nc6ccccc6N)cc5)c4)ncc3Cl)n2)CCOCC1
InChIKey: PACHKDZLOQGLDD-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 634.14, ALogP 6.35, HBA 10, HBD 4, PSA 155.8, QED 0.13
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(-n3nc(N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIKey: YZZBNKVFMULQCU-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of CaV1.2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.23, ALogP 1.81, HBA 8, HBD 3, PSA 148.75, QED 0.58
Compound (SMILES): N#CC1(CNc2cccc(-c3cc(Nc4cnn(Cc5ccc(C(=O)Nc6ccccc6N)cc5)c4)ncc3Cl)n2)CCOCC1
InChIKey: PACHKDZLOQGLDD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 634.14, ALogP 6.35, HBA 10, HBD 4, PSA 155.8, QED 0.13
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(-n3nc(N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIKey: YZZBNKVFMULQCU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.23, ALogP 1.81, HBA 8, HBD 3, PSA 148.75, QED 0.58
Compound (SMILES): Cc1c(COc2ccc(CNCCO)cc2Cl)cccc1-c1cccc2c(Nc3ccc(CNCCO)cc3Cl)nsc12
InChIKey: KHJGUWZVCZAMST-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 27.45 nM (pChEMBL 7.559999942779541)
Descriptors: MW 637.63, ALogP 7.06, HBA 8, HBD 5, PSA 98.67, QED 0.08
Compound (SMILES): Cc1[nH]c(C(=O)N(CCc2ccccc2)c2nc3ccc(NC(=O)C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: OTTMHWYASXNSIK-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling using relaxed pNO1 as substrate measured after 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 517.39, ALogP 5.15, HBA 5, HBD 3, PSA 115.39, QED 0.31
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CCNCC1)CCCCCOc1ccc(S(C)(=O)=O)cc1CN3
InChIKey: JPDBMBCNGPRIDD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length N-terminal GST-tagged human CDK2 (1 to 298 residues)/cyclin E1 (1 to 410 residues) expressed in Sf21 cells using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 83.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 541.72, ALogP 3.63, HBA 10, HBD 2, PSA 113.75, QED 0.51
Compound (SMILES): CP(C)(=O)c1cccc2c(-c3nc(N[C@H]4COC5(CCNCC5)C4)nc4ccsc34)c[nH]c12
InChIKey: IPGGHZCVPFPELS-OAHLLOKOSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus infected insect cells preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 89.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 481.56, ALogP 4.41, HBA 7, HBD 3, PSA 91.93, QED 0.37
Compound (SMILES): COCCNCc1ccc(Nc2nsc3c(-c4cccc(COc5ccc(CNCCOC)cc5Cl)c4C)cccc23)c(Cl)c1
InChIKey: ONTDXUIVLVSTHV-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 71.22 nM (pChEMBL 7.150000095367432)
Descriptors: MW 665.69, ALogP 8.37, HBA 8, HBD 3, PSA 76.67, QED 0.09
Compound (SMILES): CCn1cnc2c(NCc3ccc(-c4ncco4)nc3)nc(-c3cccnc3)nc21
InChIKey: NAHZPFSSZALDDJ-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of recombinant human CDK12/Cyclin K using RNA Pol II-CTD as substrate preincubated for ~20 mins followed by 33P-ATP addition measured after 120 mins by HotSpot kinase assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 398.43, ALogP 3.57, HBA 9, HBD 1, PSA 107.44, QED 0.46
Compound (SMILES): Cc1c(COc2ccc(CNC(CO)CO)cc2Cl)cccc1-c1cccc2c(Nc3ccc(CNC(CO)CO)cc3Cl)nsc12
InChIKey: LZTKJONVMVAYAC-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 2.61 nM (pChEMBL 8.579999923706055)
Descriptors: MW 697.69, ALogP 5.79, HBA 10, HBD 7, PSA 139.13, QED 0.07
Compound (SMILES): C[C@@H](Oc1ccc2[nH]nc(-c3ccc(N4CCN(S(C)(=O)=O)C5(CC5)C4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIKey: FQMDDDDHAHHGQL-MRXNPFEDSA-N
Target: TEL/KDR (CHIMERIC PROTEIN), Homo sapiens
UniProt: P41212
Assay: Inhibition of recombinant TEL/VEGFR2 (unknown origin) transduced in mouse BaF3 cells incubated for 48 hrs by Cell Titer Glo assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 573.51, ALogP 5.08, HBA 7, HBD 1, PSA 104.31, QED 0.34
Compound (SMILES): CSC(C)(C)[C@H](NC(=O)C1(F)CC1)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1
InChIKey: UGCKLUYOBRNBBA-SVFBPWRDSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Displacement of JC-9 probe from recombinant VHL/Elongin C/Elogin B (unknown origin) using FAM-DEALA-Hyp-YIPMDDDFQLRSF as substrate assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 548.71, ALogP 2.83, HBA 7, HBD 3, PSA 111.63, QED 0.44
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)SC[C@H]2CC[C@H](CN3CCOCC3)CC2)cc1
InChIKey: CLXVPFKDBLSVPK-YBLDIBISSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Displacement of JC-9 probe from recombinant VHL/Elongin C/Elogin B (unknown origin) using FAM-DEALA-Hyp-YIPMDDDFQLRSF as substrate assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 729.98, ALogP 4.33, HBA 9, HBD 3, PSA 124.1, QED 0.28