lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2F)c2ccccc12
InChIKey: PRQVEVLBUCMWDD-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Inhibition of FABP3 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.38, ALogP 3.49, HBA 4, HBD 2, PSA 92.7, QED 0.71
Compound (SMILES): CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3cccc(F)c3)CC2)cc(C(C)(C)C)c1O
InChIKey: CTWWCIRKFWZLQA-ZHACJKMWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate incubated for 15 mins followed by substrate addition measured for 20 mins by fluorescence assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 494.7, ALogP 6.56, HBA 3, HBD 2, PSA 52.57, QED 0.43
Compound (SMILES): COc1c(Br)cccc1C(=O)Nc1cccc(Cl)c1
InChIKey: AWKNDZLXBMJPJB-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding after 40 to 60 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.6, ALogP 4.36, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): CC1CC(C(=O)Nc2nc3ccc(Cl)cc3s2)CC(C)(C)C1
InChIKey: NLJWGMYYULUAFJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 336.89, ALogP 5.35, HBA 3, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): c1ccc(Nc2ncc3c(n2)CCc2cnc(Nc4ccccc4)nc2-3)cc1
InChIKey: IOVNIFUOOFUPNP-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full-length human CDK2/N-terminal GST-tagged Cyclin A2 (1 to 432 residues) expressed in Baculovirus expression system using FAM-P8/P18 as substrate measured after 40 mins
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 366.43, ALogP 4.52, HBA 6, HBD 2, PSA 75.62, QED 0.55
Compound (SMILES): N#CCCN1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)CC1
InChIKey: DYBHUPMPYUBADR-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: O75311
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 323.37, ALogP 0.64, HBA 6, HBD 0, PSA 82.87, QED 0.81
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCC[C@H]1c1ccccn1
InChIKey: FKMUOOGCFVBGIN-AWEZNQCLSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: O75311
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 332.38, ALogP 2.34, HBA 5, HBD 0, PSA 68.73, QED 0.86
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CC(Oc2ccccc2)C1
InChIKey: DQXAACSORZMEFT-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: O75311
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 333.37, ALogP 1.87, HBA 5, HBD 0, PSA 65.07, QED 0.85
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N[C@@H]2CCN(Cc3ccc(-c4ccccc4)cc3)C2)c1
InChIKey: ONWSLHNXFWHTPI-HSZRJFAPSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase assessed as inhibition of pUC19 supercoiling after 30 mins by agarose gel electrophoresis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 417.53, ALogP 3.78, HBA 4, HBD 1, PSA 73.2, QED 0.66
Compound (SMILES): COCCN[C@H]1CC[C@H](Nc2cc(-c3csc(NCC4CCOCC4)n3)c(Cl)cn2)CC1
InChIKey: LYJYFPJCEDSGHY-IYARVYRRSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin K (unknown origin) using PDKtide as substrate incubated at 37 degreeC for 1 hr followed by incubation at room temperature for 5 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 480.08, ALogP 4.66, HBA 8, HBD 3, PSA 80.33, QED 0.43
Compound (SMILES): CN(C)c1ccnc(Nc2ncc3c(n2)-c2c(c(C(N)=O)nn2C)CC3)c1
InChIKey: BMCUQYKSQLZUHS-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 364.41, ALogP 1.28, HBA 8, HBD 2, PSA 114.85, QED 0.72
Compound (SMILES): CCNc1cnc2[nH]ccc2c1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COC[C@@H](C)N21
InChIKey: PAEFRKXGUAROEW-KGLIPLIRSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13535
Assay: Inhibition of recombinant human full length ATR/ATRIP expressed in mammalian expression system using c-Myc-tagged p53 as substrate incubated for 15 mins followed by substrate addition measured after 25 to 35 mins by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 486.6, ALogP 2.72, HBA 9, HBD 2, PSA 122.33, QED 0.56
Compound (SMILES): CN1CCCC2(CCN(S(=O)(=O)c3ccc4c(c3)OCO4)CC2)C1=O
InChIKey: LOBRWGREUNHVOZ-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: O75311
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 366.44, ALogP 1.44, HBA 5, HBD 0, PSA 76.15, QED 0.79
Compound (SMILES): CCOC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccccc3)nc1-2
InChIKey: OPUYYVDBFJRZHZ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 377.45, ALogP 3.63, HBA 7, HBD 1, PSA 81.93, QED 0.7
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc(F)c(-c4ccc5c(c4)C(C)(CC)C(C)=N5)n3)nc2)CC1
InChIKey: ZAJRLIWINRGNKY-UHFFFAOYSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin-A2 (unknown origin) using histone-H1 as substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 473.6, ALogP 5.34, HBA 7, HBD 1, PSA 69.54, QED 0.52
Compound (SMILES): COCCN[C@H]1CC[C@H](Nc2cc(-c3csc(NCC4CCCCC4)n3)c(Cl)cn2)CC1
InChIKey: WWSAPTVQKRZWPT-WGSAOQKQSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin K (unknown origin) using PDKtide as substrate incubated at 37 degreeC for 1 hr followed by incubation at room temperature for 5 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 478.11, ALogP 5.81, HBA 7, HBD 3, PSA 71.1, QED 0.37
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1ccc(-c2cn(Cc3ccccc3)nn2)cc1
InChIKey: IYKIQDXPWYJSPM-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of His6-tagged HDAC3/SMRT (395 to 489 residues) (unknown origin) co-expressed in baculovirus infected sf9 cells using (FAM)-labeled acetylated peptide substrate after 17 hrs by caliper microfluidic mobility shift assay
Measurement: IC50 = 1499.68 nM (pChEMBL 5.820000171661377)
Descriptors: MW 496.62, ALogP 5.49, HBA 6, HBD 3, PSA 114.93, QED 0.18
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCC(Cn2cccn2)CC1
InChIKey: WIZNTYCAHICZJH-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: O75311
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 349.41, ALogP 1.71, HBA 6, HBD 0, PSA 73.66, QED 0.84
Compound (SMILES): O=c1c2ccccc2ccn1C[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)OCO3)C1
InChIKey: KUDLJVJUKYIRFK-INIZCTEOSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: O75311
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 426.49, ALogP 2.83, HBA 6, HBD 0, PSA 77.84, QED 0.64
Compound (SMILES): CCCCCCCCCCCC1=C(O)C(=O)C2=C(OC(N)=C(C#N)C2c2ccncc2)C1=O
InChIKey: MHUKTLIQBRVPAF-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2-alpha/beta expressed in Escherichia coli BL21(DE3) using RRRDDDSDDD peptide as substrate after 15 mins by capillary electrophoresis method
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 449.55, ALogP 5.03, HBA 7, HBD 2, PSA 126.3, QED 0.36
Compound (SMILES): O=C(Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1)c1cccc(Br)c1
InChIKey: JXAKOAQJURHBQY-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding after 20 to 40 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 475.82, ALogP 7.12, HBA 4, HBD 1, PSA 41.99, QED 0.34
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCN(CCN2CCCCC2)CC1
InChIKey: HPVSJBJBJYQDTR-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: O75311
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 381.5, ALogP 1.21, HBA 6, HBD 0, PSA 62.32, QED 0.76
Compound (SMILES): CN(C)CC[C@@H]1CCCCN1S(=O)(=O)c1ccc2c(c1)OCO2
InChIKey: AMGHKOBOERSKPP-ZDUSSCGKSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: O75311
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 340.45, ALogP 1.91, HBA 5, HBD 0, PSA 59.08, QED 0.82
Compound (SMILES): COc1cc(F)ccc1OC1CN(S(=O)(=O)c2ccc3c(c2)OCO3)C1
InChIKey: FLPJDBJOIBTDDY-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: O75311
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 381.38, ALogP 2.01, HBA 6, HBD 0, PSA 74.3, QED 0.79
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN([C@@H](C)C2=CC(C)(C)Oc4ccc(OC(F)(F)F)cc42)C3=O)cn1
InChIKey: CMAFNOXNCQBGEM-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells co-expressing human wild type APP assessed as reduction in amyloid beta 42 levels after 24 hrs by ELISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 514.5, ALogP 4.34, HBA 7, HBD 0, PSA 78.59, QED 0.52
Compound (SMILES): O=C(Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1)c1cccc(Br)c1O
InChIKey: FHLUNTRPMOXZED-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding after 20 to 40 mins by spectrometric analysis
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 491.82, ALogP 6.82, HBA 5, HBD 2, PSA 62.22, QED 0.33
Compound (SMILES): Brc1cc2nc(-c3ccco3)c(-c3ccco3)nc2cc1-c1cncnc1
InChIKey: GDQVLTICEIGZDT-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant full length PI3K p85alpha/p110alpha H1047R mutant (unknown origin) expressed in baculovirus infected sf9 cells using PIP2 as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by HTRF assay
Measurement: EC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 419.24, ALogP 5.37, HBA 6, HBD 0, PSA 77.84, QED 0.39
Compound (SMILES): CNc1nc(N[C@@H]2[C@@H]3CC[C@H]2CN(c2cc(C)ncn2)C3)nc2c1C(C)(C)CCN2c1ccc(F)cc1
InChIKey: QFTDIWBBGLTDFH-NHKMSHSESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) assessed as reduction in amyloid beta (1 to 42) production after 60 mins by cell based AlphaLisa assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 502.64, ALogP 4.9, HBA 8, HBD 2, PSA 82.1, QED 0.51
Compound (SMILES): COc1ccccc1COC1CN(S(=O)(=O)c2ccc3c(c2)OCO3)C1
InChIKey: CCOOXICNLVHZLS-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: O75311
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 377.42, ALogP 2.01, HBA 6, HBD 0, PSA 74.3, QED 0.77
Compound (SMILES): CC(C)N1CCC2(CCN(S(=O)(=O)c3ccc4c(c3)OCO4)CC2)C1=O
InChIKey: KOCKFADSNKGVCP-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: O75311
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 380.47, ALogP 1.83, HBA 5, HBD 0, PSA 76.15, QED 0.8
Compound (SMILES): FC(F)(F)c1ccccc1-c1cc2nc(-c3ccco3)c(-c3ccco3)nc2cc1Br
InChIKey: VYTIUPNJRYDCPB-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant full length PI3K p85alpha/p110alpha H1047R mutant (unknown origin) expressed in baculovirus infected sf9 cells using PIP2 as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by HTRF assay
Measurement: EC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 485.26, ALogP 7.6, HBA 4, HBD 0, PSA 52.06, QED 0.26
Compound (SMILES): CCCCCCCCCCCC1=C(O)C(=O)C2=C(OC(N)=C(C#N)C2CCCCCC)C1=O
InChIKey: XLYHLGURXMKMSU-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2-alpha/beta expressed in Escherichia coli BL21(DE3) using RRRDDDSDDD peptide as substrate after 15 mins by capillary electrophoresis method
Measurement: IC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 456.63, ALogP 6.44, HBA 6, HBD 2, PSA 113.41, QED 0.22
Compound (SMILES): O=C(Nc1cc(-c2csc(NCC3CCOCC3)n2)c(Cl)cn1)c1ccc(F)cc1
InChIKey: NDWWSYZOIOSBHQ-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin K (unknown origin) using PDKtide as substrate incubated at 37 degreeC for 1 hr followed by incubation at room temperature for 5 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 446.94, ALogP 5.09, HBA 6, HBD 2, PSA 76.14, QED 0.55
Compound (SMILES): CC[C@H]1c2cccn2CCN1S(=O)(=O)c1ccc2c(c1)OCO2
InChIKey: KQHILMIBIVHSHC-ZDUSSCGKSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: O75311
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 334.4, ALogP 2.37, HBA 5, HBD 0, PSA 60.77, QED 0.86
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CC[C@H](c2ccccc2F)C1
InChIKey: UHZGSAOICGTHDP-LBPRGKRZSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: O75311
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 349.38, ALogP 2.73, HBA 4, HBD 0, PSA 55.84, QED 0.85
Compound (SMILES): c1coc(-c2nc3ccc(-c4cc5ccccc5o4)cc3nc2-c2ccco2)c1
InChIKey: BEFWWSBTVYPZJI-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant full length PI3K p85alpha/p110alpha H1047R mutant (unknown origin) expressed in baculovirus infected sf9 cells using PIP2 as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by HTRF assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.39, ALogP 6.56, HBA 5, HBD 0, PSA 65.2, QED 0.35
Compound (SMILES): Cc1ccc2[nH]c(C3CCN(S(=O)(=O)c4ccc5c(c4)OCO5)CC3)nc2c1
InChIKey: AUALRTRUSUBTSE-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: O75311
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 399.47, ALogP 3.17, HBA 5, HBD 1, PSA 84.52, QED 0.73
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CC[C@H](c2ccc(F)cc2)C1
InChIKey: JXUXIVNATMTFLF-ZDUSSCGKSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: O75311
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 349.38, ALogP 2.73, HBA 4, HBD 0, PSA 55.84, QED 0.85
Compound (SMILES): COC[C@H](C)N[C@H]1CC[C@H](Nc2cc(-c3csc(NCC4CCOCC4)n3)c(Cl)cn2)CC1
InChIKey: DTUDJHLFAYUQKL-WDSOQIARSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin K (unknown origin) using PDKtide as substrate incubated at 37 degreeC for 1 hr followed by incubation at room temperature for 5 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.11, ALogP 5.04, HBA 8, HBD 3, PSA 80.33, QED 0.43
Compound (SMILES): CC1Cc2cnc(Nc3ccccc3)nc2-c2c1c(C(N)=O)nn2C
InChIKey: MGVIWAJZVGYINA-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 334.38, ALogP 2.38, HBA 6, HBD 2, PSA 98.72, QED 0.77
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCCC[C@H]1c1cccnc1
InChIKey: UNXHDCDYSUNWJN-HNNXBMFYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: O75311
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 346.41, ALogP 2.73, HBA 5, HBD 0, PSA 68.73, QED 0.85
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CC[C@H](Oc2cccc(F)c2)C1
InChIKey: QGGGHDUGZIMCPP-AWEZNQCLSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: O75311
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 365.38, ALogP 2.4, HBA 5, HBD 0, PSA 65.07, QED 0.83
Compound (SMILES): C[C@H](NC(=O)[C@H]1CCCC[C@@H]1c1ccccc1)c1ccccc1
InChIKey: ZCVJTADEQAWYPN-DBVUQKKJSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Activation of human Kv7.2/7.3 by patch clamp method
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 307.44, ALogP 4.84, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): CSc1ncc2c(n1)CCc1cnc(Nc3ccc(C(=O)N(C)CCN(C)C)cc3)nc1-2
InChIKey: HQYBJDBTJVHYKB-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full-length human CDK2/N-terminal GST-tagged Cyclin A2 (1 to 432 residues) expressed in Baculovirus expression system using FAM-P8/P18 as substrate measured after 40 mins
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 449.58, ALogP 3.13, HBA 8, HBD 1, PSA 87.14, QED 0.43
Compound (SMILES): Cc1nnc(C2CCN(S(=O)(=O)c3ccc4c(c3)OCO4)CC2)n1-c1ccccc1
InChIKey: JBKVVHIFLKMYPA-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: O75311
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 426.5, ALogP 2.87, HBA 7, HBD 0, PSA 86.55, QED 0.64
Compound (SMILES): CCNC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccccc3)nc1-2
InChIKey: YZLJOUGQVATWNN-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 348.41, ALogP 2.47, HBA 6, HBD 2, PSA 84.73, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1)c1cc(Br)ccc1O
InChIKey: RIFLOVCLRMLWFW-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding after 20 to 40 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.13, ALogP 3.41, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): CC1=Nc2ccc(-c3nc(Nc4ccc(N5CCN(C)CC5)cn4)ncc3F)cc2C12CCCC2
InChIKey: WSYHYLUWICJSJV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Kinase Inhibitory Activity Assay:     1.2.2 Preparation of kinase solution: Kinase solutions having the concentrations required for each reaction system were prepared from 100 ng/μl kinase stock solution and the 1× kinase reaction buffer.    1.2.3 Preparation of the test compound solution and control LY2835219 solution:      (1) Preparation of control LY2835219 solution        a. 1 μl of 10 mM standard substance stock solution was taken and added to 9 μl of kinase reaction buffer I and mixed well; then 90 μl of kinase reaction buffer I was added and mixed well; then 100 μl of kinase reaction buffer I was added and mixed well. The final concentration was 50 μM.        b. 40 μl of kinase reaction buffer II was added into B2 to B10 of a 96-well plate, and 50 μl of the above solution was added into B1;        c. 10 μl of solution was taken from well B1, added into B2, and mixed well; then 10 μl of the resulting solution was taken and added into B3, and dilution was carried out in sequence to B9, so as to obtain control solutions that are diluted by 5-fold sequentially.      (2) Preparation of test compound solution:        a. Test compound solutions at a certain concentration were taken, respectively, diluted with kinase reaction buffer I to a final concentration of 50 μM compound solution;        b. 40 μl of kinase reaction buffer II was added into H2 to H10 of the 96-well plate; and 50 μl of the above solution was added into H1;        c. 10 μl of solution was taken from well H1, added into H2, and mixed well; then 10 μl of the resulting solution was taken and added into H3, and dilution was carried out in sequence to H9, so as to obtain test compound solutions that are diluted by 5-fold sequentially.    1.2.4 Preparation of a mixed solution of reaction substrate and ATP:      a. Preparation of ATP solution:      200 μl of 0.1 mM ATP solution: 2 μl of 10 mM ATP was added to 198 μl of kinase reaction buffer I;      300 μl of 50 μM ATP solution: 150 μl of kinase reaction buffer I was added to 150 μl of the above 0.1 mM ATP solution;      b. Preparation of 300 μl of reaction substrate solution:      150 μl 1 μg/μl reaction substrate stock solution was added to 150 μl kinase reaction buffer I, and mixed well;      c. The above a/b solutions were mixed to obtain mixed solutions, respectively.
Measurement: IC50 = 1.09 nM (pChEMBL 8.960000038146973)
Descriptors: MW 471.58, ALogP 5.09, HBA 7, HBD 1, PSA 69.54, QED 0.57
Compound (SMILES): COc1cc(Nc2nc(NCCO)c3c(n2)N(c2ccc(F)cc2)CC3(C)C)ccc1-n1cnc(C)n1
InChIKey: IWIVZEQOOMTYTN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human H4 cells harboring APP695 K595N/M596L swedish mutant after 24 hrs by AlphaLisa assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 504.57, ALogP 4.09, HBA 10, HBD 3, PSA 113.25, QED 0.33
Compound (SMILES): COc1ccc2c(c1)[C@]1(CN3CCn4c(ccc(-n5cnc(C)c5)c4=O)C3=O)C[C@@H]1CO2
InChIKey: CQJCKELSGVIJGO-GYCJOSAFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells co-expressing human wild type APP assessed as reduction in amyloid beta 42 levels after 24 hrs by ELISA
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 432.48, ALogP 2.16, HBA 7, HBD 0, PSA 78.59, QED 0.63
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCC(O)(Cc2ccccc2)CC1
InChIKey: BRANWLLLMIBXLO-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: O75311
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 375.45, ALogP 2.17, HBA 5, HBD 1, PSA 76.07, QED 0.89
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCC[C@H](c2nc3cc(F)ccc3[nH]2)C1
InChIKey: CWWNNIWXPKNQTB-LBPRGKRZSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: O75311
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 403.44, ALogP 3, HBA 5, HBD 1, PSA 84.52, QED 0.73
Compound (SMILES): C/C=C(/C)C(=O)OCC1(C)[C@H]2[C@@H]3C=C(C)[C@@H](O)[C@]4(O)[C@@H](OC(=O)/C(C)=C\C)C(C)=C[C@]4(C3=O)[C@H](C)C[C@H]21
InChIKey: IMQVWZKEFSFWCH-FRTLHQRBSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Inhibition of GIRK-1/4 channel (unknown origin) expressed in HEK293 cells by automated patch clamp method
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 512.64, ALogP 3.85, HBA 7, HBD 2, PSA 110.13, QED 0.33
Compound (SMILES): COc1c(Br)cccc1C(=O)Nc1cccc(Cl)c1
InChIKey: AWKNDZLXBMJPJB-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding after 20 to 40 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.6, ALogP 4.36, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): CN(C)c1ccnc(Nc2ncc3c(n2)-c2c(c(C(N)=O)nn2C)CC3)c1
InChIKey: BMCUQYKSQLZUHS-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D3 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 364.41, ALogP 1.28, HBA 8, HBD 2, PSA 114.85, QED 0.72
Compound (SMILES): CCOC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccccc3)nc1-2
InChIKey: OPUYYVDBFJRZHZ-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D3 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 377.45, ALogP 3.63, HBA 7, HBD 1, PSA 81.93, QED 0.7
Compound (SMILES): Cc1ccnc(COc2ccc(C#N)cc2-c2ccc3c(c2)CCNCC3)c1
InChIKey: ZDSYONDWGBGPTQ-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant human FLAG/His6-tagged Aurora-B (2 to 344 residues)/GST-tagged INCENP preincubated for 30 mins followed by 5FAM-PKA-tide substrate addition after 120 mins by fluorescence polarization assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 369.47, ALogP 4.2, HBA 4, HBD 1, PSA 57.94, QED 0.75
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc(F)c(-c4ccc5c(c4)C(C)(CC)C(C)=N5)n3)nc2)CC1
InChIKey: ZAJRLIWINRGNKY-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/Cyclin-D3 (unknown origin) using histoneH1 as substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 473.6, ALogP 5.34, HBA 7, HBD 1, PSA 69.54, QED 0.52
Compound (SMILES): CC(=O)c1ccc(OCc2ccccn2)c(-c2ccccc2)c1
InChIKey: VKFJKKSXESRXRY-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant human FLAG/His6-tagged Aurora-B (2 to 344 residues)/GST-tagged INCENP preincubated for 30 mins followed by 5FAM-PKA-tide substrate addition after 120 mins by fluorescence polarization assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 303.36, ALogP 4.53, HBA 3, HBD 0, PSA 39.19, QED 0.65
Compound (SMILES): Cc1ccc(-c2ccccc2OCc2ccccn2)cc1
InChIKey: FEXBSEPZQCEBSG-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant human FLAG/His6-tagged Aurora-B (2 to 344 residues)/GST-tagged INCENP preincubated for 30 mins followed by 5FAM-PKA-tide substrate addition after 120 mins by fluorescence polarization assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 275.35, ALogP 4.64, HBA 2, HBD 0, PSA 22.12, QED 0.69
Compound (SMILES): CC[N+](CC)(CC)CCCCCCOc1ccc(/C=C/c2ccccc2)cc1.[I-]
InChIKey: FXBKAVKFPWOCQQ-CMBBICFISA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of (+/-)-[3H]-epibatidine from human alpha4beta2 nAChR expressed in HEK293 cell membranes after 30 mins by beta counting analysis
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 380.6, ALogP 6.67, HBA 1, HBD 0, PSA 9.23, QED 0.21
Compound (SMILES): O=C(Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1)c1cccc(Br)c1
InChIKey: JXAKOAQJURHBQY-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding after 45 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 475.82, ALogP 7.12, HBA 4, HBD 1, PSA 41.99, QED 0.34
Compound (SMILES): O=C(Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1)c1cccc(Br)c1O
InChIKey: FHLUNTRPMOXZED-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding after 45 mins by spectrometric analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 491.82, ALogP 6.82, HBA 5, HBD 2, PSA 62.22, QED 0.33
Compound (SMILES): FC(F)(F)c1ccccc1-c1cc2nc(-c3ccco3)c(-c3ccco3)nc2cc1Br
InChIKey: VYTIUPNJRYDCPB-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant full length PI3K p110alpha/p85alpha (unknown origin) expressed in baculovirus infected sf9 cells using PIP2 as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by HTRF assay
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 485.26, ALogP 7.6, HBA 4, HBD 0, PSA 52.06, QED 0.26
Compound (SMILES): CC1Cc2cnc(Nc3ccccc3)nc2-c2c1c(C(N)=O)nn2C
InChIKey: MGVIWAJZVGYINA-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D3 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 334.38, ALogP 2.38, HBA 6, HBD 2, PSA 98.72, QED 0.77
Compound (SMILES): CCOC(=O)c1ccc(-c2c(-c3cccc(C)n3)nn3c2C(C)C(C)(C)C3)cc1
InChIKey: TUQJLUVEHCATLN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin E expressed in Sf9 insect cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.5, ALogP 5.24, HBA 5, HBD 0, PSA 57.01, QED 0.57
Compound (SMILES): CCNC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccccc3)nc1-2
InChIKey: YZLJOUGQVATWNN-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D3 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 348.41, ALogP 2.47, HBA 6, HBD 2, PSA 84.73, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1)c1cc(Br)ccc1O
InChIKey: RIFLOVCLRMLWFW-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding after 45 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.13, ALogP 3.41, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): CC1=Nc2ccc(-c3nc(Nc4ccc(N5CCN(C)CC5)cn4)ncc3F)cc2C12CCCC2
InChIKey: WSYHYLUWICJSJV-UHFFFAOYSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin-A2 (unknown origin) using histone-H1 as substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 471.58, ALogP 5.09, HBA 7, HBD 1, PSA 69.54, QED 0.57
Compound (SMILES): Cc1ccc(OCc2ccccn2)c(-c2ccccc2)n1
InChIKey: RRXFOMLDAZJMHW-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant human FLAG/His6-tagged Aurora-B (2 to 344 residues)/GST-tagged INCENP preincubated for 30 mins followed by 5FAM-PKA-tide substrate addition after 120 mins by fluorescence polarization assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 276.34, ALogP 4.03, HBA 3, HBD 0, PSA 35.01, QED 0.72
Compound (SMILES): COc1c(Br)cccc1C(=O)Nc1cccc(Cl)c1
InChIKey: AWKNDZLXBMJPJB-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding after 45 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.6, ALogP 4.36, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): CN(C)c1ccnc(Nc2ncc3c(n2)-c2c(c(C(N)=O)nn2C)CC3)c1
InChIKey: BMCUQYKSQLZUHS-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/Cyclin D3 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.41, ALogP 1.28, HBA 8, HBD 2, PSA 114.85, QED 0.72
Compound (SMILES): CCOC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccccc3)nc1-2
InChIKey: OPUYYVDBFJRZHZ-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/Cyclin D3 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.45, ALogP 3.63, HBA 7, HBD 1, PSA 81.93, QED 0.7
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc(F)c(-c4ccc5c(c4)C(C)(CC)C(C)=N5)n3)nc2)CC1
InChIKey: ZAJRLIWINRGNKY-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Kinase Inhibitory Activity Assay:     1.2.2 Preparation of kinase solution: Kinase solutions having the concentrations required for each reaction system were prepared from 100 ng/μl kinase stock solution and the 1× kinase reaction buffer.    1.2.3 Preparation of the test compound solution and control LY2835219 solution:      (1) Preparation of control LY2835219 solution        a. 1 μl of 10 mM standard substance stock solution was taken and added to 9 μl of kinase reaction buffer I and mixed well; then 90 μl of kinase reaction buffer I was added and mixed well; then 100 μl of kinase reaction buffer I was added and mixed well. The final concentration was 50 μM.        b. 40 μl of kinase reaction buffer II was added into B2 to B10 of a 96-well plate, and 50 μl of the above solution was added into B1;        c. 10 μl of solution was taken from well B1, added into B2, and mixed well; then 10 μl of the resulting solution was taken and added into B3, and dilution was carried out in sequence to B9, so as to obtain control solutions that are diluted by 5-fold sequentially.      (2) Preparation of test compound solution:        a. Test compound solutions at a certain concentration were taken, respectively, diluted with kinase reaction buffer I to a final concentration of 50 μM compound solution;        b. 40 μl of kinase reaction buffer II was added into H2 to H10 of the 96-well plate; and 50 μl of the above solution was added into H1;        c. 10 μl of solution was taken from well H1, added into H2, and mixed well; then 10 μl of the resulting solution was taken and added into H3, and dilution was carried out in sequence to H9, so as to obtain test compound solutions that are diluted by 5-fold sequentially.    1.2.4 Preparation of a mixed solution of reaction substrate and ATP:      a. Preparation of ATP solution:      200 μl of 0.1 mM ATP solution: 2 μl of 10 mM ATP was added to 198 μl of kinase reaction buffer I;      300 μl of 50 μM ATP solution: 150 μl of kinase reaction buffer I was added to 150 μl of the above 0.1 mM ATP solution;      b. Preparation of 300 μl of reaction substrate solution:      150 μl 1 μg/μl reaction substrate stock solution was added to 150 μl kinase reaction buffer I, and mixed well;      c. The above a/b solutions were mixed to obtain mixed solutions, respectively.
Measurement: IC50 = 3.79 nM (pChEMBL 8.420000076293945)
Descriptors: MW 473.6, ALogP 5.34, HBA 7, HBD 1, PSA 69.54, QED 0.52
Compound (SMILES): CC1Cc2cnc(Nc3ccccc3)nc2-c2c1c(C(N)=O)nn2C
InChIKey: MGVIWAJZVGYINA-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/Cyclin D3 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.38, ALogP 2.38, HBA 6, HBD 2, PSA 98.72, QED 0.77
Compound (SMILES): CCNC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccccc3)nc1-2
InChIKey: YZLJOUGQVATWNN-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/Cyclin D3 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 348.41, ALogP 2.47, HBA 6, HBD 2, PSA 84.73, QED 0.76
Compound (SMILES): CC1=Nc2ccc(-c3nc(Nc4ccc(N5CCN(C)CC5)cn4)ncc3F)cc2C12CCCC2
InChIKey: WSYHYLUWICJSJV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin-D1 (unknown origin) using histone-H1 as substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 471.58, ALogP 5.09, HBA 7, HBD 1, PSA 69.54, QED 0.57
Compound (SMILES): Nc1cc(-c2cncnc2)c[nH]c1=O
InChIKey: VJSLJXHTFBDLGG-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human full length N-terminal GST-tagged Aurora B (1 to 344 end residues)/His-tagged INCENP (803 to 918 end residues) expressed in baculovirus expression system using fluorescence-labeled FL-Peptide 21 as substrate after 60 mins in presence of ATP by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 188.19, ALogP 0.41, HBA 4, HBD 2, PSA 84.66, QED 0.68
Compound (SMILES): CC[N+](CC)(CC)CCCCCCOc1ccc(/C=C/c2ccccc2)cc1.[I-]
InChIKey: FXBKAVKFPWOCQQ-CMBBICFISA-M
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGM1
Assay: Antagonist activity at human alpha9alpha10 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh-induced channel current after 5 mins at -70 mV holding potential by two electrode voltage clamp method
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 380.6, ALogP 6.67, HBA 1, HBD 0, PSA 9.23, QED 0.21
Compound (SMILES): O=C(Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1)c1cccc(Br)c1
InChIKey: JXAKOAQJURHBQY-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding after 40 to 60 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 475.82, ALogP 7.12, HBA 4, HBD 1, PSA 41.99, QED 0.34
Compound (SMILES): O=C(Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1)c1cccc(Br)c1O
InChIKey: FHLUNTRPMOXZED-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding after 40 to 60 mins by spectrometric analysis
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 491.82, ALogP 6.82, HBA 5, HBD 2, PSA 62.22, QED 0.33
Compound (SMILES): O=C(Nc1ccccc1)c1cc(Br)ccc1O
InChIKey: RIFLOVCLRMLWFW-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding after 40 to 60 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.13, ALogP 3.41, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): CC1=Nc2ccc(-c3nc(Nc4ccc(N5CCN(C)CC5)cn4)ncc3F)cc2C12CCCC2
InChIKey: WSYHYLUWICJSJV-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/Cyclin-D3 (unknown origin) using histoneH1 as substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 471.58, ALogP 5.09, HBA 7, HBD 1, PSA 69.54, QED 0.57
Compound (SMILES): COc1c(Br)cccc1C(=O)Nc1cccc(Cl)c1
InChIKey: AWKNDZLXBMJPJB-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding after 40 to 60 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.6, ALogP 4.36, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN([C@@H](C)C2=CC(C)(C)Oc4ccc(OC(F)(F)F)cc42)C3=O)cn1
InChIKey: CMAFNOXNCQBGEM-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells co-expressing human wild type APP assessed as reduction in amyloid beta 42 levels after 24 hrs by ELISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 514.5, ALogP 4.34, HBA 7, HBD 0, PSA 78.59, QED 0.52
Compound (SMILES): CNc1nc(N[C@@H]2[C@@H]3CC[C@H]2CN(c2cc(C)ncn2)C3)nc2c1C(C)(C)CCN2c1ccc(F)cc1
InChIKey: QFTDIWBBGLTDFH-NHKMSHSESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase (unknown origin) assessed as reduction in amyloid beta (1 to 42) production after 60 mins by cell based AlphaLisa assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 502.64, ALogP 4.9, HBA 8, HBD 2, PSA 82.1, QED 0.51
Compound (SMILES): COc1cc(Nc2nc(NCCO)c3c(n2)N(c2ccc(F)cc2)CC3(C)C)ccc1-n1cnc(C)n1
InChIKey: IWIVZEQOOMTYTN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human H4 cells harboring APP695 K595N/M596L swedish mutant after 24 hrs by AlphaLisa assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 504.57, ALogP 4.09, HBA 10, HBD 3, PSA 113.25, QED 0.33
Compound (SMILES): COc1ccc2c(c1)[C@]1(CN3CCn4c(ccc(-n5cnc(C)c5)c4=O)C3=O)C[C@@H]1CO2
InChIKey: CQJCKELSGVIJGO-GYCJOSAFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells co-expressing human wild type APP assessed as reduction in amyloid beta 42 levels after 24 hrs by ELISA
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 432.48, ALogP 2.16, HBA 7, HBD 0, PSA 78.59, QED 0.63
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN([C@@H](C)C2=CC(C)(C)Oc4ccc(OC(F)(F)F)cc42)C3=O)cn1
InChIKey: CMAFNOXNCQBGEM-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells co-expressing human wild type APP assessed as reduction in amyloid beta 42 levels after 24 hrs by ELISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 514.5, ALogP 4.34, HBA 7, HBD 0, PSA 78.59, QED 0.52
Compound (SMILES): CNc1nc(N[C@@H]2[C@@H]3CC[C@H]2CN(c2cc(C)ncn2)C3)nc2c1C(C)(C)CCN2c1ccc(F)cc1
InChIKey: QFTDIWBBGLTDFH-NHKMSHSESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase (unknown origin) assessed as reduction in amyloid beta (1 to 42) production after 60 mins by cell based AlphaLisa assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 502.64, ALogP 4.9, HBA 8, HBD 2, PSA 82.1, QED 0.51
Compound (SMILES): COc1cc(Nc2nc(NCCO)c3c(n2)N(c2ccc(F)cc2)CC3(C)C)ccc1-n1cnc(C)n1
InChIKey: IWIVZEQOOMTYTN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in human H4 cells harboring APP695 K595N/M596L swedish mutant after 24 hrs by AlphaLisa assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 504.57, ALogP 4.09, HBA 10, HBD 3, PSA 113.25, QED 0.33