lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1n[nH]c2cc(F)c3nc(-c4c[nH]nc4C(F)(F)F)c4c(c3c12)CCCC4
InChIKey: PHLVHKVYPBUWOL-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) at 1 uM using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 389.36, ALogP 4.85, HBA 3, HBD 2, PSA 70.25, QED 0.46
Compound (SMILES): CC(C)(Oc1cccc(N2CCCC(C(=O)N(Cc3ccc(-c4ccn[nH]4)cc3)C3CC3)C2)c1)C(=O)O
InChIKey: ISJJBLFEUQXEFF-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 502.62, ALogP 4.73, HBA 5, HBD 2, PSA 98.76, QED 0.44
Compound (SMILES): Cc1c(-c2ccc3c(c2)OCCO3)cccc1C(F)(F)Oc1cc(OCc2cncc(C#N)c2)c(CNC(CO)(CO)CO)cc1Cl
InChIKey: STIUHGULABJMHD-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 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 5.68 nM (pChEMBL 8.25)
Descriptors: MW 668.09, ALogP 4.87, HBA 10, HBD 4, PSA 146.32, QED 0.16
Compound (SMILES): CCN1CCN(c2ncnc3cc(Nc4nccc(-c5ccc6nn(C)c(C(C)C)c6c5)n4)ccc23)CC1
InChIKey: GTHTUFBVEUQVRV-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human CDK9/cyclin-T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 2 hrs by [gamma-33P]-ATP assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 507.65, ALogP 4.98, HBA 9, HBD 1, PSA 87.89, QED 0.34
Compound (SMILES): CCOC(=O)c1cccc(Nc2cc3nc(SC4CCNCC4)ccc3cn2)c1
InChIKey: UYLCQWVGQCTRKO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of full length human CDK5 (1 to 292 residues)/p25 expressed in baculovirus expression system using FL peptide 29 as a substrate preincubated for 30 mins followed by substrate addition incubated for 60 mins in the presence of ATP by mobility shift assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 408.53, ALogP 4.39, HBA 7, HBD 2, PSA 76.14, QED 0.59
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3C[C@@H](C)O[C@@H](C)C3)cc2)c1
InChIKey: MZWRJTXPNXCLMU-OYRHEFFESA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110delta/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 550.68, ALogP 4.37, HBA 8, HBD 1, PSA 102.88, QED 0.44
Compound (SMILES): O=C(C=CNc1cc(-c2ccccc2)nn1-c1ccccc1)c1ccccc1
InChIKey: PHUMYQNRXCNYAI-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) after 10 mins by ADP-Glo reagent based assay
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 365.44, ALogP 5.35, HBA 4, HBD 1, PSA 46.92, QED 0.37
Compound (SMILES): CCOC(=O)/C=C/c1ccncc1-c1ccc2[nH]ccc2c1
InChIKey: YYRZJQJCNDIBTI-GQCTYLIASA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8/Cyclin C (unknown origin) measured after 1 hr by plate reader assay
Measurement: IC50 = 107.4 nM (pChEMBL 6.96999979019165)
Descriptors: MW 292.34, ALogP 3.81, HBA 3, HBD 1, PSA 54.98, QED 0.59
Compound (SMILES): Cc1c(NC(=O)c2ccc(CNCCO)cc2)cccc1-c1ccc2c(c1)OCCO2
InChIKey: VEHCMQHRDQYNNY-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2 hrs in dark by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.49, ALogP 3.77, HBA 5, HBD 3, PSA 79.82, QED 0.51
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: ATDHPNPDBDEQAK-BCTYQQKGSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibition of human alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1706.98
Compound (SMILES): O=S1(=O)CCc2c(c(-c3c[nH]nc3C(F)(F)F)nc3ccc4[nH]ncc4c23)C1
InChIKey: CIOXGIGXASEFCC-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) at 1 uM using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 407.38, ALogP 2.99, HBA 5, HBD 2, PSA 104.39, QED 0.5
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)c4cocn4)C3)ncnc21
InChIKey: PIGUHLRPVFFTQD-AWEZNQCLSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 419.45, ALogP 1.93, HBA 10, HBD 1, PSA 127.75, QED 0.52
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4cc5c(cn4)OCC(=O)N5)CO3)c2n1
InChIKey: VSRUEFVCYYXLCL-LBDOCTSOSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus Gyrase supercoiling activity assessed as reduction in supercoiling pBR322 DNA by measuring relaxation by bromophenol blue staining based TAE gel method
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 485.47, ALogP 0.94, HBA 10, HBD 3, PSA 136.95, QED 0.44
Compound (SMILES): CN(C)C(c1cccc(Cl)c1)c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)c1
InChIKey: CXPLMLJTOIYBIV-VSHIBTARSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 566.11, ALogP 2.85, HBA 10, HBD 3, PSA 147.74, QED 0.32
Compound (SMILES): COc1cc(-c2cccc(-c3cccc(-c4ccc(CO)c(OC)c4)c3C)c2C)ccc1CO
InChIKey: AOOVNTFCQAITBD-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2 hrs in dark by HTRF assay
Measurement: IC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 454.57, ALogP 6.31, HBA 4, HBD 2, PSA 58.92, QED 0.34
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4ccc(Cl)c(Cl)c4)CO3)c2n1
InChIKey: MTZDGHNXQDFUTD-PSMUNZOPSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus Gyrase supercoiling activity assessed as reduction in supercoiling pBR322 DNA by measuring relaxation by bromophenol blue staining based TAE gel method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 482.34, ALogP 3.52, HBA 7, HBD 2, PSA 85.73, QED 0.53
Compound (SMILES): Cc1c(-c2ccc3c(c2)OCCO3)cccc1N(C)C(=O)c1ccc(CNCCO)cn1
InChIKey: RLYUDFJFEUOQJX-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2 hrs in dark by HTRF assay
Measurement: IC50 = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 433.51, ALogP 3.19, HBA 6, HBD 2, PSA 83.92, QED 0.56
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3CCCCC3)s2)c1
InChIKey: VHVDCFXFNAMIPR-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110delta/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 526.68, ALogP 4.8, HBA 8, HBD 1, PSA 93.65, QED 0.45
Compound (SMILES): O=c1c2c(F)cccc2nc([C@@H](Nc2ncnc3nc[nH]c23)C2CCC2)n1-c1ccccc1
InChIKey: BBQREODNXAHUCT-IBGZPJMESA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system measured after 60 mins in presence of ATP by ATP-competitive binding assay
Measurement: IC50 = 879 nM (pChEMBL 6.059999942779541)
Descriptors: MW 441.47, ALogP 4.14, HBA 7, HBD 2, PSA 101.38, QED 0.43
Compound (SMILES): O=C(O)CCCCOc1ccc(-c2cccc(Nc3nsc4cc(CN[C@@H](CO)C(=O)O)ccc34)c2Cl)cc1
InChIKey: SEHMYJWVEQKARZ-QHCPKHFHSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of Tag2-PD-1/Tag1-PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 570.07, ALogP 5.53, HBA 8, HBD 5, PSA 141.01, QED 0.12
Compound (SMILES): FC(F)(F)c1n[nH]cc1-c1nc2ccc3[nH]ncc3c2c2c1CC(C(F)(F)F)CC2
InChIKey: RBXFOVQKVXUOEG-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) at 1 uM using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 425.34, ALogP 5.19, HBA 3, HBD 2, PSA 70.25, QED 0.41
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(Cl)n3)n2)C[C@@H]1O
InChIKey: RZAVZYBRGRFZIG-MRRJBJDNSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 507.96, ALogP 0.77, HBA 11, HBD 3, PSA 175.21, QED 0.28
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)nc2c(c(-c3ccccc3)nn2-c2ccccc2)c1-c1ccc(N2CCCCC2)cc1
InChIKey: HILONWBPYWAJPJ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) after 10 mins by ADP-Glo reagent based assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 566.11, ALogP 8.94, HBA 5, HBD 0, PSA 57.74, QED 0.21
Compound (SMILES): CC(=O)NCCNCc1cc(Cl)c(OCc2cccc(-c3cccc4c3CCN4CCCN3CCC(F)C3)c2C)cc1OCc1cccc(C#N)c1
InChIKey: GVPMZINPAXOIHQ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD1 (unknown origin)/PDL1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 724.32, ALogP 7.37, HBA 7, HBD 2, PSA 89.86, QED 0.12
Compound (SMILES): FC(F)(F)c1n[nH]cc1-c1nc2ccc3[nH]nc(Cl)c3c2c2c1CCCCC2
InChIKey: FMVRUFVKKNNMQL-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) at 1 uM using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 405.81, ALogP 5.44, HBA 3, HBD 2, PSA 70.25, QED 0.41
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(OCc4ccccc4)cc(C(=O)NCC#N)cc3s2)c(Cl)c1Cl
InChIKey: KTDQGQFRRTZMBJ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in relaxation of supercoiled pNO1 DNA measured after 30 mins by fluorescence assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 514.39, ALogP 5.32, HBA 6, HBD 3, PSA 119.9, QED 0.29
Compound (SMILES): Cc1ccc(C)c(NCCCC(C)(C)C(=O)O)c1
InChIKey: NJHNCFGEUGLIAQ-UHFFFAOYSA-N
Target: Soluble guanylate cyclase alpha1/beta1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q02108
Assay: Activation of full length human sGC alpha1/beta1 subunit containing heme in ferric state expressed in Sf9 insect cells using cGMP as substrate incubated for 15 mins by [32P]GTP assay
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 249.35, ALogP 3.61, HBA 2, HBD 2, PSA 49.33, QED 0.76
Compound (SMILES): CC(C)(Oc1cccc(N2CCCC(C(=O)N(Cc3ccc(-c4cccs4)cc3)C3CC3)C2)c1)C(=O)NS(=O)(=O)c1cccc(C#N)c1
InChIKey: RZKUTDYTXUUDOU-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 682.87, ALogP 6.36, HBA 8, HBD 1, PSA 119.81, QED 0.2
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3CCCC3)c(F)c2)c1
InChIKey: KWXLBZZHWIABCM-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110delta/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 527.62, ALogP 3.52, HBA 8, HBD 1, PSA 96.89, QED 0.48
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(O[C@H]3CCN(C(=O)[C@H]4C[C@@H](OC)C4)C3)ncnc21
InChIKey: YEBGQWHXLHTRIR-BHYGNILZSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 437.5, ALogP 2.02, HBA 9, HBD 0, PSA 108.15, QED 0.58
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(Br)c3)n2)C[C@@H]1O
InChIKey: PZCKLTWSXFDLLP-OGWOLHLISA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 551.42, ALogP 1.49, HBA 10, HBD 3, PSA 162.32, QED 0.33
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N2
InChIKey: PSPSAEISXHWIRP-OHMNXDPZSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibition of human alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 1915 nM (pChEMBL 5.71999979019165)
Descriptors: MW 1625.86
Compound (SMILES): O=C(O)/C=C/c1ccncc1-c1ccc2[nH]ccc2c1
InChIKey: KZPBPRPGCUHTER-DUXPYHPUSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8/Cyclin C (unknown origin) measured after 1 hr by plate reader assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 264.28, ALogP 3.33, HBA 2, HBD 2, PSA 65.98, QED 0.71
Compound (SMILES): Cc1c(-c2ccc3c(c2)OCCO3)cccc1C(F)(F)Oc1cc(OCc2ccnc(C#N)c2)c(CN2CCCC[C@H]2C(=O)O)cc1Cl
InChIKey: KGBQAMFAXDZDIN-PMERELPUSA-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 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 2.99 nM (pChEMBL 8.520000457763672)
Descriptors: MW 676.12, ALogP 7.5, HBA 8, HBD 1, PSA 114.14, QED 0.18
Compound (SMILES): C[n+]1ccc2c(c1)c1ccccc1n2CCC(=O)N1c2ccccc2Sc2ccccc21.[I-]
InChIKey: CIOBROXMDRKRND-UHFFFAOYSA-M
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of human GluN1-1a/NR2A receptor expressed in transgenic mouse fibroblast cells assessed as inhibition of L-glutamate-induced excitotoxicity by measuring LDH activity by cell based assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 436.56, ALogP 5.84, HBA 3, HBD 0, PSA 29.12, QED 0.33
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(N[C@H](C)c4ccc(F)cc4)n3)cc12
InChIKey: YSFYMCISAARRQM-GFCCVEGCSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) incubated for 2 hrs in presence of ATP by FRET based LANCE assay
Measurement: IC50 = 6799 nM (pChEMBL 5.170000076293945)
Descriptors: MW 347.4, ALogP 4.64, HBA 4, HBD 2, PSA 66.49, QED 0.56
Compound (SMILES): O=Cc1cc(-c2cncc(Cl)c2N2CCC3(CCNC3=O)CC2)co1
InChIKey: WYGUNHJEEBRRDQ-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8/Cyclin C (unknown origin) using RBER-CHKtide as substrate in presence of [32P]gammaATP incubated for 60 mins by microplate scintillation counter analysis
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 359.81, ALogP 2.91, HBA 5, HBD 1, PSA 75.44, QED 0.85
Compound (SMILES): Cn1ncc2c3c4c(c(-c5c[nH]nc5C(F)(F)F)nc3ccc21)CCCC4
InChIKey: HCKLWCNHGFBMIZ-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) at 1 uM using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 371.37, ALogP 4.41, HBA 4, HBD 1, PSA 59.39, QED 0.54
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: NBELKEMVBFHPAA-GULCCPCXSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 572.11, ALogP 5.44, HBA 6, HBD 3, PSA 106.25, QED 0.24
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(N[C@H](CO)c4ccccc4)n3)cc12
InChIKey: WQCXLUNOPQPYFK-LJQANCHMSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) incubated for 2 hrs in presence of ATP by FRET based LANCE assay
Measurement: IC50 = 8769 nM (pChEMBL 5.059999942779541)
Descriptors: MW 345.41, ALogP 3.47, HBA 5, HBD 3, PSA 86.72, QED 0.52
Compound (SMILES): OC1CCc2c(c(-c3c[nH]nc3C(F)(F)F)nc3ccc4[nH]ncc4c23)C1
InChIKey: UUPHPKKIPSWLBT-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) at 1 uM using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 373.34, ALogP 3.37, HBA 4, HBD 3, PSA 90.48, QED 0.48
Compound (SMILES): Cc1cc(-c2ccccc2)n2nc(-c3nc4ccccc4c(=O)o3)nc2n1
InChIKey: IUMYHPIDLATEJW-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (PROTEIN COMPLEX), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Inhibition of RdRP activity in Influenza A virus A/PR/8/34(H1N1) infected in HEK293T cells incubated for 24 hrs by minireplicon based dual luciferase assay
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 355.36, ALogP 3.27, HBA 7, HBD 0, PSA 86.18, QED 0.48
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C)C(C)C)C(C)C)[C@@H](C)O
InChIKey: LUZCTWIDQZLWAF-RYAAOHTHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase (unknown origin) expressed in HEK293 cells assessed as reduction of A-beta40 levels using C100-FLAG as substrate incubated for 2 hrs by sandwich ELISA
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 1648.11
Compound (SMILES): Cc1cc(OC(F)(F)c2cccc(-c3ccc4c(c3)OCCO4)c2C)cc(OCc2cccc(C#N)c2)c1CNC(CO)(CO)CO
InChIKey: DHBQCOMODOBUIT-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 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 30.49 nM (pChEMBL 7.519999980926514)
Descriptors: MW 646.69, ALogP 5.13, HBA 9, HBD 4, PSA 133.43, QED 0.16
Compound (SMILES): CC(C)c1n[nH]cc1-c1nc2ccc3[nH]ncc3c2c2c1CCCC2
InChIKey: WFZLOYYQIHKJAI-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) at 1 uM using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 331.42, ALogP 4.5, HBA 3, HBD 2, PSA 70.25, QED 0.57
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3CCCC3)cc2F)c1
InChIKey: ZKCWLHNBSUDOEE-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110delta/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 527.62, ALogP 3.52, HBA 8, HBD 1, PSA 96.89, QED 0.48
Compound (SMILES): C[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(N)c2c(=O)n1-c1ccccc1
InChIKey: YHUNTIUERLPKIG-LBPRGKRZSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system measured after 60 mins in presence of ATP by ATP-competitive binding assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 398.43, ALogP 2.81, HBA 8, HBD 3, PSA 127.4, QED 0.4
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: CTQLNFQDMBOOLY-VSZQRYKDSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibition of human alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 1415 nM (pChEMBL 5.849999904632568)
Descriptors: MW 1679.91
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(CCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)Cc3ccc(-c4cn[nH]c4)cc3)C2)c1)C(=O)N1CCNCC1
InChIKey: FQXPPXPFMPQLGV-RHPBCFIQSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Competitive binding affinity to C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)- N-terminal biotinylated human BCL9 (350 to 375 residues) assessed as apparent dissociation constant incubated for 2 hrs by AlphaScreen assay
Measurement: Kd = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 888.15, ALogP 3.79, HBA 11, HBD 5, PSA 182.49, QED 0.07
Compound (SMILES): Cl.NC1CC1c1ccc(NC(=O)OCc2ccccc2)cc1
InChIKey: NHQAVYFVODYTGV-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1/CoREST expressed in Escherichia coli using histone H3 peptide monomethylated at Lys4 as substrate by peroxidase-coupled assay
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 282.34, ALogP 3.25, HBA 3, HBD 2, PSA 64.35, QED 0.9
Compound (SMILES): OCc1n[nH]c2ccc3nc(-c4c[nH]nc4C(F)(F)F)c4c(c3c12)CCCC4
InChIKey: QWFWQJOFUNDIAZ-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) at 1 uM using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 387.37, ALogP 3.89, HBA 4, HBD 3, PSA 90.48, QED 0.49
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@H](C)O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: LBOODJYGYKKGGX-YKJRIGCOSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of rat alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 58.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1312.58
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(N[C@@H](CO)c4ccc(F)c(F)c4)n3)cc12
InChIKey: OALWIWNIHIFNID-IBGZPJMESA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) incubated for 2 hrs in presence of ATP by FRET based LANCE assay
Measurement: IC50 = 24.69 nM (pChEMBL 7.610000133514404)
Descriptors: MW 381.39, ALogP 3.75, HBA 5, HBD 3, PSA 86.72, QED 0.49
Compound (SMILES): OC1CCN(Cc2ccc3c(Nc4cccc(-c5ccc6c(c5)OCCO6)c4Cl)nsc3c2)C1
InChIKey: NYRRFAAEZAYTHH-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of Tag2-PD-1/Tag1-PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 58.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 494.02, ALogP 5.7, HBA 7, HBD 2, PSA 66.85, QED 0.37
Compound (SMILES): O=C(c1ncc(CN2CC(O)C2)s1)N1CCc2c(-c3ccccc3)cccc21
InChIKey: VOVNJVWJWJEAQL-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD1/PD-L1 (unknown origin) protein-protein interaction measured after 135 mins by HTRF assay
Measurement: IC50 = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 391.5, ALogP 3.19, HBA 5, HBD 1, PSA 56.67, QED 0.74
Compound (SMILES): OCc1ccc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Br)cc1
InChIKey: WUGPMPWUGQELJM-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD1/PDL1 protein-protein interaction assessed as undissociated complex after 2 hrs by HTRF assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 397.27, ALogP 5.05, HBA 3, HBD 1, PSA 38.69, QED 0.67
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(-c4cccs4)cc3)C3CC3)C2)c1)C(=O)NS(=O)(=O)c1ccc(C#N)cc1
InChIKey: RMPVISSINVHDKH-GDLZYMKVSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 682.87, ALogP 6.36, HBA 8, HBD 1, PSA 119.81, QED 0.2
Compound (SMILES): Clc1ccc2nccc(NCCc3ccccc3)c2c1
InChIKey: JYHCJKVPQDMYAX-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of kinase tracer 236 binding to His tagged recombinant human CDK8/cyclin C incubated for 60 min FRET based LanthaScreen Eu-Kinase binding assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 282.77, ALogP 4.54, HBA 2, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): Cc1c(COc2ccc(CNC(CO)(CO)CO)c(OCc3nc(-c4ccc(F)cc4)cs3)c2)cccc1-c1cccc(OCCCN2CCC(CO)CC2)c1
InChIKey: WMHLYBOFMOSGKW-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD1/PD-L1 (unknown origin) protein-protein interaction measured after 135 mins by TR-FRET assay relative to control
Measurement: IC50 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 785.98, ALogP 6.36, HBA 11, HBD 5, PSA 136.77, QED 0.06
Compound (SMILES): COCCNCc1cnc(C(=O)N2CCc3c(-c4ccccc4)cccc32)s1
InChIKey: VHOVVHGVRZWVJF-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD1/PD-L1 (unknown origin) protein-protein interaction measured after 135 mins by HTRF assay
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 393.51, ALogP 3.75, HBA 5, HBD 1, PSA 54.46, QED 0.62
Compound (SMILES): COCCNc1ncnc2cc(Nc3nccc(-c4ccc5nn(C)c(C(C)C)c5c4)n3)ccc12
InChIKey: NLXGWLYKUXHWNP-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human CDK9/cyclin-T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 2 hrs by [gamma-33P]-ATP assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 468.57, ALogP 4.9, HBA 9, HBD 2, PSA 102.67, QED 0.31
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@H](C(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)N1CCNCC1.Cl
InChIKey: PQRRIGABHUYXRQ-SNYZSRNZSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 570.74, ALogP 4.07, HBA 6, HBD 2, PSA 93.8, QED 0.4
Compound (SMILES): COc1nc(C2=NOCC(c3ccc(Cl)c(F)c3)N2)ccc1-n1cnc(C)c1
InChIKey: RBJCSAINADSKFW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as reduction in amyloid beta42 level incubated overnight by ELISA
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 401.83, ALogP 3.4, HBA 7, HBD 1, PSA 73.56, QED 0.72
Compound (SMILES): Cn1ccc2cc(-c3cnccc3/C=C/C(=O)O)ccc21
InChIKey: XSNUKOJSTFODBN-HWKANZROSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8/Cyclin C (unknown origin) measured after 1 hr by plate reader assay
Measurement: IC50 = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 278.31, ALogP 3.34, HBA 3, HBD 1, PSA 55.12, QED 0.75
Compound (SMILES): CC[C@H](C)C(NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)[C@@H](C)CC)C(C)C)C(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C)C(C)C)C(C)C
InChIKey: VMZLVFQTRRZQRG-GDGJMCIWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase (unknown origin) expressed in HEK293 cells assessed as reduction of A-beta40 levels using C100-FLAG as substrate incubated for 2 hrs by sandwich ELISA
Measurement: IC50 = 58.9 nM (pChEMBL 7.230000019073486)
Descriptors: MW 2005.61
Compound (SMILES): Cc1ccc(-c2ccnc3c2c(-c2ccccc2)nn3-c2ccccc2)cc1
InChIKey: VUINXRRHCQFOLO-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) after 10 mins by ADP-Glo reagent based assay
Measurement: IC50 = 81.9 nM (pChEMBL 7.090000152587891)
Descriptors: MW 361.45, ALogP 6.06, HBA 3, HBD 0, PSA 30.71, QED 0.39
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: YOWFIQDENDEMRP-DXXFDKLUSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibition of human alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 96.8 nM (pChEMBL 7.010000228881836)
Descriptors: MW 1721.01
Compound (SMILES): O=C1NCCC12CCN(c1c(Cl)cncc1-c1ccc(-c3ccccc3)s1)CC2
InChIKey: TYGRNYUURMQGDD-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8/Cyclin C (unknown origin) using RBER-CHKtide as substrate in presence of [32P]gammaATP incubated for 60 mins by microplate scintillation counter analysis
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 423.97, ALogP 5.24, HBA 4, HBD 1, PSA 45.23, QED 0.63
Compound (SMILES): FC(F)(F)c1n[nH]cc1-c1nc2ccc3[nH]nc(I)c3c2c2c1CCCC2
InChIKey: ZKMCBDJTPIOLBR-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) at 1 uM using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 483.24, ALogP 5, HBA 3, HBD 2, PSA 70.25, QED 0.37
Compound (SMILES): COC(=O)CCc1ccncc1-c1ccc2ccccc2c1
InChIKey: YPLUVQWSWZSYOR-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8/Cyclin C (unknown origin) measured after 1 hr by plate reader assay
Measurement: IC50 = 258.6 nM (pChEMBL 6.590000152587891)
Descriptors: MW 291.35, ALogP 4.01, HBA 3, HBD 0, PSA 39.19, QED 0.68
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(C(C)(C)C)cc3)C3CC3)C2)c1)C(=O)N1CCNCC1.Cl
InChIKey: XJEIAZSXTUKYAA-UFTMZEDQSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 560.78, ALogP 4.98, HBA 5, HBD 1, PSA 65.12, QED 0.49
Compound (SMILES): CC(C)(Oc1cccc(N2CCCC(C(=O)N(Cc3ccc(-c4ccn[nH]4)cc3)C3CC3)C2)c1)C(=O)O
InChIKey: ISJJBLFEUQXEFF-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: Ki = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 502.62, ALogP 4.73, HBA 5, HBD 2, PSA 98.76, QED 0.44
Compound (SMILES): FC(F)c1cncc(-c2ccc3ncc4[nH]nc(C5CCOCC5)c4c3c2)c1
InChIKey: HXIMOOZRCPTJDQ-UHFFFAOYSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13535
Assay: Displacement of 5-TAMRA-labelled Tracer A from human GST-fused/FLAG-tagged full length ATR/human N-terminal FLAG-tagged full length ATRIP expressed in HEK293-6E cells preincubated for 15 mins followed by tracer A addition and measured after 30 mins by TR-FRET based competition binding assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 380.4, ALogP 5, HBA 4, HBD 1, PSA 63.69, QED 0.54
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(Cl)cc1Cl
InChIKey: KNTPHJCKWPHKJW-UHFFFAOYSA-N
Target: GPR27-V2 (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9NS67
Assay: Agonist activity at CLuc-tagged human GPR27-V2 expressed in HEK293 cells incubated overnight by beta-arrestin 2 recruitment based firefly luciferase complementation assay
Measurement: EC50 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 428.32, ALogP 4.5, HBA 5, HBD 2, PSA 88.16, QED 0.63
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3C[C@@H](C)O[C@@H](C)C3)cc2)c1
InChIKey: MZWRJTXPNXCLMU-OYRHEFFESA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110delta/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 550.68, ALogP 4.37, HBA 8, HBD 1, PSA 102.88, QED 0.44
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: ATDHPNPDBDEQAK-BCTYQQKGSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of rat alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 1706.98
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4cc5c(cn4)OCC(=O)N5)CO3)c2n1
InChIKey: VSRUEFVCYYXLCL-LBDOCTSOSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus topoisomerase IV decatenation activity using kDNA as substrate by ethidium bromide/bromophenol blue staining based agarose gel electrophoresis analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 485.47, ALogP 0.94, HBA 10, HBD 3, PSA 136.95, QED 0.44
Compound (SMILES): CN(C)C(c1cccc(Cl)c1)c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)c1
InChIKey: CXPLMLJTOIYBIV-VSHIBTARSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 566.11, ALogP 2.85, HBA 10, HBD 3, PSA 147.74, QED 0.32
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4ccc(Cl)c(Cl)c4)CO3)c2n1
InChIKey: MTZDGHNXQDFUTD-PSMUNZOPSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus topoisomerase IV decatenation activity using kDNA as substrate by ethidium bromide/bromophenol blue staining based agarose gel electrophoresis analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 482.34, ALogP 3.52, HBA 7, HBD 2, PSA 85.73, QED 0.53
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3CCCCC3)s2)c1
InChIKey: VHVDCFXFNAMIPR-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110alpha/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 526.68, ALogP 4.8, HBA 8, HBD 1, PSA 93.65, QED 0.45
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(Cl)n3)n2)C[C@@H]1O
InChIKey: RZAVZYBRGRFZIG-MRRJBJDNSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 507.96, ALogP 0.77, HBA 11, HBD 3, PSA 175.21, QED 0.28
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(OCc4ccccc4)cc(C(=O)NCC#N)cc3s2)c(Cl)c1Cl
InChIKey: KTDQGQFRRTZMBJ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed reduction in relaxation of supercoiled pNO1 DNA measured after 30 mins by fluorescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 514.39, ALogP 5.32, HBA 6, HBD 3, PSA 119.9, QED 0.29
Compound (SMILES): COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(C4CCN(CC(=O)O)CC4)CC3)cc12
InChIKey: IPEXWMRLQXTKEW-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: LANCE ULight TR-FRET Kinase Assay: CDK9 enzyme activities were measured using LANCE ULight TR-FRET kinase assay reagents (PerkinElmer, Waltham, Mass.). Compounds were directly added in 100% DMSO to white low volume assay plates (Perkin Elmer Proxiplate 6008289) using a Labcyte Echo acoustic dispenser. Assay reagents in serine/threonine kinase assay buffer containing 20 mM HEPES, 10 mM MgCl2, 100 mM Na3VO4, and 0.0075% Triton X-100. were added for final reaction mixture concentrations of 1000 μM ATP, 100 nM U-light MBP peptide (Perkin Elmer TRF0109M) and reaction initiated with 4 nM CDK9/Cyclin T1 (Carna Biosciences 04-110). The kinase reaction was carried out for 30 minutes before addition of stopping buffer to a final of 20 mM EDTA and 0.5 nM of LANCE Ultra Europium anti-phospho-MBP antibody (PerkinElmer TRF0201M) in LANCE detection buffer (PerkinElmer CR97-100). The reaction was equilibrated for 1 hour and the signal read in the Perkin Elmer Envision in TR-FRET mode (excitation at 320 nm and emission at 615/665 nm).
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 464.54, ALogP 4.02, HBA 5, HBD 2, PSA 81.69, QED 0.57
Compound (SMILES): CC(C)(Oc1cccc(N2CCCC(C(=O)N(Cc3ccc(-c4cccs4)cc3)C3CC3)C2)c1)C(=O)NS(=O)(=O)c1cccc(C#N)c1
InChIKey: RZKUTDYTXUUDOU-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 682.87, ALogP 6.36, HBA 8, HBD 1, PSA 119.81, QED 0.2
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3CCCC3)c(F)c2)c1
InChIKey: KWXLBZZHWIABCM-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110alpha/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 527.62, ALogP 3.52, HBA 8, HBD 1, PSA 96.89, QED 0.48
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(Br)c3)n2)C[C@@H]1O
InChIKey: PZCKLTWSXFDLLP-OGWOLHLISA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 551.42, ALogP 1.49, HBA 10, HBD 3, PSA 162.32, QED 0.33
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N2
InChIKey: PSPSAEISXHWIRP-OHMNXDPZSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of rat alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1625.86
Compound (SMILES): CN(C)c1nccn2c(-c3ccnc(N)n3)c(-c3ccc(F)cc3)nc12
InChIKey: JJUFPIADJDYDIT-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/ cyclinA using histone H1 as substrate in presence of [gamma-33P]ATP by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.37, ALogP 2.64, HBA 7, HBD 1, PSA 85.23, QED 0.61
Compound (SMILES): Cn1nc(C2CCOCC2)c2c3cc(-c4cncc(C(F)F)c4)ccc3ncc21
InChIKey: YSOQBYOYIBXQGO-UHFFFAOYSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13535
Assay: Displacement of 5-TAMRA-labelled Tracer A from human GST-fused/FLAG-tagged full length ATR/human N-terminal FLAG-tagged full length ATRIP expressed in HEK293-6E cells preincubated for 15 mins followed by tracer A addition and measured after 30 mins by TR-FRET based competition binding assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 394.43, ALogP 5.02, HBA 5, HBD 0, PSA 52.83, QED 0.49
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: NBELKEMVBFHPAA-GULCCPCXSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H (unknown origin)
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 572.11, ALogP 5.44, HBA 6, HBD 3, PSA 106.25, QED 0.24