lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC1CCCCC1)c1cc(Oc2ccc(/C=C/c3ccccn3)cc2)ccn1
InChIKey: TVRFUTQFRZRCPM-FMIVXFBMSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human N-terminal GST-tagged VEGFR2 (789 to end residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu,Tyr) as substrate measured after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 399.49, ALogP 5.5, HBA 4, HBD 1, PSA 64.11, QED 0.59
Compound (SMILES): O=C(Nc1nc(CO)cs1)c1ccc(CNc2ccccc2C(F)(F)F)s1
InChIKey: MYUDFJRYDRZPQP-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of recombinant human SCD1 expressed in baculovirus expression system assessed as reduction in [3H]H2O production using stearoyl [9,10-3H]CoA as substrate in presence of NADH incubated for 30 mins by scintillation counting method
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 413.45, ALogP 4.58, HBA 6, HBD 3, PSA 74.25, QED 0.55
Compound (SMILES): O=C(NCC(F)(F)C1CC1)[C@@H](c1ccccc1)N1CCN(C(=O)c2cc(F)cc(F)c2)CC1
InChIKey: IYJDANACVOOHGI-OAQYLSRUSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: State-dependent inhibition of human NaV1.7 expressed in HEK293 cells at -20 mV holding potential after 5 mins by IonWorks barracuda electrophysiology method
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 463.48, ALogP 3.63, HBA 3, HBD 1, PSA 52.65, QED 0.64
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2(CCc3cc(-c4ccc(S(C)(=O)=O)cc4)ccc3O2)CC1
InChIKey: OYNGEJWQHNPJSF-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO-K1 cells after 4 hrs by Bright-Glo luciferase assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 457.59, ALogP 4.85, HBA 5, HBD 0, PSA 72.91, QED 0.64
Compound (SMILES): COc1ccc(C(=O)Nc2cncc(-c3cc(-c4cccnc4)cs3)c2)c(F)c1
InChIKey: BASNKHQROPDRRG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant full length human Dyrk1A expressed in Baculovirus expression system using KKISGRLSPIMTEQ as substrate in presence of ATP
Measurement: IC50 = 37.3 nM (pChEMBL 7.429999828338623)
Descriptors: MW 405.45, ALogP 5.27, HBA 5, HBD 1, PSA 64.11, QED 0.49
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: P48167
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: P42336
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): O=C(c1ccccc1Cl)c1scnc1-c1cccc(Cl)c1
InChIKey: QOGDNNNOYQGADR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORbeta LBD (71 to 459 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by TopCount scintillation proximity assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 334.23, ALogP 5.35, HBA 3, HBD 0, PSA 29.96, QED 0.6
Compound (SMILES): Fc1cccc(CN[C@H]2C[C@@H]2c2ccccc2)c1
InChIKey: AELRIIWOPYJACK-CVEARBPZSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of GST-tagged LSD1 (2 to 852 residues) (unknown origin) expressed in baculovirus infected sf9 cells preincubated for 15 mins followed by H3K4me2 substrate addition measured after 60 mins by amplex red reagent based HRP enzyme coupled fluorescence assay
Measurement: IC50 = 108.5 nM (pChEMBL 6.960000038146973)
Descriptors: MW 241.31, ALogP 3.47, HBA 1, HBD 1, PSA 12.03, QED 0.86
Compound (SMILES): COc1ccc(-c2nc(S(C)(=O)=O)ncc2C(=O)NC2CCOCC2)cc1OC
InChIKey: WAPLEVGYDQDMCR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant full length human N-terminal GST-tagged PDE4B1 expressed in baculovirus infected Sf9 cells using cAMP as substrate after 1 hr by LANCE TR-FRET assay
Measurement: IC50 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 421.48, ALogP 1.47, HBA 8, HBD 1, PSA 116.71, QED 0.7
Compound (SMILES): C#CCn1c(=O)n(Cc2cc(C)no2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIKey: ZPIJSBOPEGBKLB-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 428.47, ALogP 0.97, HBA 8, HBD 1, PSA 116.2, QED 0.59
Compound (SMILES): c1ccc(COc2ccccc2CCn2cnc(-c3cc(-c4c[nH]nn4)ccn3)c2)cc1
InChIKey: IKZSNMQGJATBAZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 422.49, ALogP 4.55, HBA 6, HBD 1, PSA 81.51, QED 0.4
Compound (SMILES): CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCC(N)(CCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)CCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1
InChIKey: NLJAYLBXLNJJFE-MHKGRQNNSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26433
Assay: Inhibition of rat NHE3 expressed in OK cells assessed as reduction in Na+ dependent H+ antiport in presence of NHE1 inhibitor EIPA by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 1745.64
Compound (SMILES): FC(F)(F)Oc1ccccc1Cn1cnc(-c2cc(-c3nn[nH]n3)ccn2)c1
InChIKey: DSHWUABDXNNPOI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 387.33, ALogP 3.07, HBA 7, HBD 1, PSA 94.4, QED 0.57
Compound (SMILES): CCC(c1ccccc1)n1cnc(-c2cc(-c3nn[nH]c3C(F)(F)F)ccn2)c1
InChIKey: GECGVADGXPWZOI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 398.39, ALogP 4.75, HBA 5, HBD 1, PSA 72.28, QED 0.53
Compound (SMILES): O=c1cc(Sc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)[nH]c(=O)n1O
InChIKey: ZPFLJEHOPGJBFK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNaseH activity using 3'-fluorescein/5'-Dabcyl labeled HTS-1 substrate
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 380.35, ALogP 3.61, HBA 5, HBD 2, PSA 75.09, QED 0.54
Compound (SMILES): CCC(O)COc1cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c2c1C
InChIKey: WNVPFSRJHLMLAN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-tagged met (unknown origin) expressed in mouse BAF3 cells assessed as inhibition of cell proliferation after 72 hrs by MTT assay
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 551.55, ALogP 4.62, HBA 8, HBD 3, PSA 127.08, QED 0.25
Compound (SMILES): Fc1ccc2[nH]cc(CCN3CCN(c4ccccc4-c4ccccc4F)CC3)c2c1
InChIKey: JLWIDAKJUHQHIW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]serotonin reuptake in rat brain synaptosomes SERT after 15 mins by TopCount scintillation counting method
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 417.5, ALogP 5.48, HBA 2, HBD 1, PSA 22.27, QED 0.46
Compound (SMILES): O=C(Nc1cncc(-c2cc(-c3cccnc3)cs2)c1)C1CCC1
InChIKey: ZHYVMENMUIEWQH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human N-terminal His6-tagged DYRK1A expressed in Escherichia coli BL21(DE3) using KKISGRLSPIMTEQ-NH2 as substrate after 15 mins in presence of 15 uM [gamma32P]ATP by phosphor imaging analysis
Measurement: IC50 = 57.8 nM (pChEMBL 7.239999771118164)
Descriptors: MW 335.43, ALogP 4.61, HBA 4, HBD 1, PSA 54.88, QED 0.76
Compound (SMILES): C#Cc1ccc([C@H](C)NC(=O)N(C)C2CCN(C3CCc4cc(-c5cc(C)ncn5)ccc43)CC2)c(Cl)c1Cl
InChIKey: VNDSDKMMHFHLMN-CQHAJPFMSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at recombinant human GHSR1a expressed in HEK293 cells assessed as inhibition of ghrelin-induced intracellular calcium release incubated for 20 secs and measured after 2 mins by FLIPR assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 562.55, ALogP 6.59, HBA 4, HBD 1, PSA 61.36, QED 0.36
Compound (SMILES): O=C(N1CCC=C[C@@H]1COCc1ccccc1)n1cnc(-c2ccc(-c3ccccc3)cc2)c1
InChIKey: MBXYBWRMUVCXEM-HHHXNRCGSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of recombinant human DAGLalpha expressed in HEK293 cells using PNP-butyrate as substrate pretreated for 20 to 30 mins followed by substrate addition measured every 60 secs for 20 mins by colorimetric method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.55, ALogP 6.03, HBA 4, HBD 0, PSA 47.36, QED 0.34
Compound (SMILES): O=C(c1ccccc1)N1CCC[C@H](n2cnc(-c3cc(-c4nn[nH]c4C(F)(F)F)ccn3)c2)C1
InChIKey: JSHYFCYPEAAONQ-KRWDZBQOSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 467.46, ALogP 4.23, HBA 6, HBD 1, PSA 92.59, QED 0.49
Compound (SMILES): CC(Oc1cc(F)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1)c1ccccc1
InChIKey: UQZWANPYQUOQKJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 433.44, ALogP 4.82, HBA 6, HBD 1, PSA 86.47, QED 0.43
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2(CC1)CN(Cc1ccc(C(=O)NO)s1)c1ccccc12
InChIKey: SSEOONNFWOBUGO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminal His/FLAG-tagged full length HDAC1 expressed in insect SF9 cells using fluorogenic ZMAL as substrate after 90 mins by fluorescence-based assay
Measurement: IC50 = 10870 nM (pChEMBL 4.960000038146973)
Descriptors: MW 443.57, ALogP 4.16, HBA 6, HBD 2, PSA 82.11, QED 0.55
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: P67870
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): Brc1ccc(N2CCN(CCCCOc3ccc4ccccc4c3)CC2)cc1
InChIKey: PHWGAEVYRCQNEM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in HEK293 cells after 15 to 20 mins by microbeta scintillation counting method
Measurement: IC50 = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 439.4, ALogP 5.58, HBA 3, HBD 0, PSA 15.71, QED 0.45
Compound (SMILES): CN1CCN(CC(=O)Nc2ccc(-c3ccnc(Nc4cccc(OCCCCCCC(=O)NO)c4)n3)cc2)CC1
InChIKey: ZTGQZVKHKYKKGE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using poly(Glu:Tyr)(4:1) as substrate preincubated for 20 mins followed by [gamma33P]ATP addition measured after 120 mins by ion exchange filter paper method
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 561.69, ALogP 3.91, HBA 9, HBD 4, PSA 131.95, QED 0.13
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cccc(OCC(=O)Nc3ccc(OC)c(OC)c3)c2)cc1OC
InChIKey: JAJXWFZEYYQEDN-DHZHZOJOSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK II BCRP cells assessed as effect on pheophorbide A accumulation after 120 mins by flow cytometric analysis
Measurement: IC50 = 6330 nM (pChEMBL 5.199999809265137)
Descriptors: MW 477.51, ALogP 4.63, HBA 7, HBD 1, PSA 92.32, QED 0.32
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=O)CN)[C@H]1NC(C)=O
InChIKey: RQAZXCXWVROZFP-GZBFAFLISA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: A5Z252
Assay: Inhibition of Influenza A virus A/Anhui/1/2005(H5N1) neuraminidase using MUNANA as substrate preincubated for 5 to 15 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 341.41, ALogP -0.08, HBA 5, HBD 4, PSA 130.75, QED 0.49
Compound (SMILES): C[N+](C)(C)CCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1coc(-c3ccc(Cl)s3)n1)N1CCC[C@@H]21
InChIKey: JCNHSXPHCSYYCR-QZHFEQFPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to FXa (unknown origin) assessed as inhibition constant
Measurement: Ki = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 464.01, ALogP 3.27, HBA 6, HBD 0, PSA 66.65, QED 0.49
Compound (SMILES): O=C(CCCc1c[nH]c2ccccc12)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: KMGYPQZJZPNGND-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human serum BuChE using butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 403.57, ALogP 4.91, HBA 2, HBD 2, PSA 48.13, QED 0.53
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(C)C1=C2C(OC(C)=O)C(C)(OC)CC1
InChIKey: QNQVIRAZQPCQEB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from recombinant human full length CB1 receptor expressed in HEK293 cell membranes after 90 mins by topcount method
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 402.53, ALogP 5.18, HBA 5, HBD 1, PSA 64.99, QED 0.52
Compound (SMILES): Fc1ccc(-c2ncnc3c2cnn3CCN2CCCCC2)cc1
InChIKey: YFVYFIKKKPTUKL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from recombinant human sigma1 receptor expressed in HEK293 cell membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 325.39, ALogP 3.12, HBA 5, HBD 0, PSA 46.84, QED 0.74
Compound (SMILES): CNc1ccc(Br)cc(C(=O)/C=C/c2cccc(Cl)c2)c1=O
InChIKey: YOCSHBNMIBWJQW-VMPITWQZSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Cy5-labeled double-strand DNA probe binding to STAT3 (unknown origin) expressed in H1299 cell lysates assessed as decrease in DNA binding activity incubated for 10 mins followed by Cy5-labeled double-strand DNA probe addition by microscale thermophoresis assay
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 378.65, ALogP 4.4, HBA 3, HBD 1, PSA 46.17, QED 0.63
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: IHDOQJSIJLUTET-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells assessed as reduction in LPS-stimulated IL-1beta levels pre-incubated with LPS for 4.5 hrs followed by incubation for 30 mins in presence of ATP and measured after 30 mins by ELISA
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 444.94, ALogP 4.12, HBA 4, HBD 2, PSA 84.5, QED 0.55
Compound (SMILES): CC(O)[C@@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: IURMTFSKTSDMFY-GWMWZFRLSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5 using Suc-LLVY-AMC as substrate incubated for 15 mins measured for 45 mins by fluorescence assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 779.89, ALogP 3.6, HBA 9, HBD 7, PSA 204.42, QED 0.09
Compound (SMILES): N#Cc1cnc(Nc2cccc(Br)c2)nc1NC[C@H]1CC[C@H](N)CC1
InChIKey: UMACBSSJRSVZOZ-NNUKFRKNSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of recombinant full-length human PKCtheta using STK1-biotin as substrate preincubated for 60 mins followed by substrate addition measured after 60 mins in presence of ATP by fluorescence analysis
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 401.31, ALogP 3.78, HBA 6, HBD 3, PSA 99.65, QED 0.71
Compound (SMILES): Nc1nc2oc3cc(C4=CCCCC4)ccc3c(=O)c2cc1C(=O)O
InChIKey: BAFQSWSZWUUJJM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Kinase Assays: Kinase assays are commonly used for determining the ability of a small molecule to inhibit enzyme activity. By measuring the degree of phosphorylation of a substrate at varying concentrations of inhibitor, the concentration of inhibitor resulting in 50% enzymatic activity (IC50) can be obtained. The IC50 is defined as the inflection point of the sigmoidal graph obtained when plotting substrate phosphorylation vs. inhibitor concentration. Experiments were conducted during development of embodiments herein using radiolabeled ATP to detect substrate phosphorylation in the presence of amlexanox analogs to determine the potency (IC50) of said analogs.TBK1 (residues 1-657) and IKKε (residues 1-655) were purified from insect cells to ≥90% purity by coomassie staining. Reactions containing 50 nM TBK1 or IKKε, 7 μM myelin basic protein (MBP), and inhibitor in reaction buffer (50 mM HEPES pH 7.5, 10 mM NaCl, 10 mM MgCl2, 1 mM DTT) were initiated with 5 μM ATP spiked with [γ-32P]-ATP and allowed to proceed for 30 minutes at room temperature. Reactions were quenched with SDS gel loading dye, run on 4-15% SDS-PAGE gels, and imaged on phosphorimaging screens. Band intensities corresponding to phosphorylated MBP were quantified with ImageQuant and the data analyzed in Prism 6. Dose-response assay band intensities were normalized and fit to a sigmoidal dose-response equation with the Hill slope fixed at −1 and the top constrained to 100.
Measurement: IC50 = 6730 nM (pChEMBL 5.170000076293945)
Descriptors: MW 336.35, ALogP 3.58, HBA 5, HBD 2, PSA 106.42, QED 0.69
Compound (SMILES): COc1ccc2c(NC3CCN(Cc4ccccc4)CC3)nc(NCCNC(=O)CCCCCC(=O)NO)nc2c1
InChIKey: AWFJKIGLLSWFNV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a in human MDA-MB-231 cells assessed as reduction in H3K9me2 level after 2 days by immunofluorescence in-cell western analysis
Measurement: IC50 = 7136 nM (pChEMBL 5.150000095367432)
Descriptors: MW 563.7, ALogP 3.7, HBA 9, HBD 5, PSA 140.74, QED 0.11
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: O75909
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): CS(=O)(=O)c1ccc(-c2c(-c3ccc(F)cc3)noc2Cl)cc1
InChIKey: ULMAJJOTJVKDIC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 assessed as reduction of prostaglandin-G2 to prostaglandin-H2 by measuring oxidation of 10-acetyl-3,7-dihydroxyphenoxazine to resorufin after 5 mins by fluorescence based assay
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 351.79, ALogP 4.2, HBA 4, HBD 0, PSA 60.17, QED 0.71
Compound (SMILES): CO[C@@H]1O[C@H](CN([C@@H](C(=O)O)C(C)C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: KVJKBNDLWBUSSK-PNMLGYGUSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP12 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate addition and measured every 10 secs for 15 mins by fluorescence assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 635.69, ALogP 2.62, HBA 11, HBD 1, PSA 172.04, QED 0.27
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)cc2/C=C/c2ccc(F)cc2)c1
InChIKey: BVUXJIUJKSADTM-DAFODLJHSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 449.87, ALogP 5.51, HBA 5, HBD 1, PSA 77.24, QED 0.38
Compound (SMILES): COc1cccc(C(=O)N(Cc2cc(-c3cn4c(n3)CCC4)ccc2OC2CCC2)CC2CC2)c1
InChIKey: IDRQLZRSEYEXMR-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to N-terminal 6x-His-SUMO tagged WDR5 delta23 deletion mutant (24 to 334 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) in presence of FITC-MLL peptide by FPA assay
Measurement: Ki = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 471.6, ALogP 5.49, HBA 5, HBD 0, PSA 56.59, QED 0.41
Compound (SMILES): CN(C/C=C/c1ccc(C(F)(F)F)c(F)c1)Cc1ccc2c(c1)OCCO2.Cl
InChIKey: CCHJTSMAPOYCFH-SQQVDAMQSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 381.37, ALogP 4.76, HBA 3, HBD 0, PSA 21.7, QED 0.7
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: P48167
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): COc1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1OCCCCn1ccnc1
InChIKey: DXWOINYYNKQNRE-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of heme oxygenase 1 in Sprague-Dawley rat spleen microsomal fraction assessed as decrease in bilirubin formation using biliverdin reductase as substrate after 60 mins by spectrophotometric method
Measurement: IC50 = 15140 nM (pChEMBL 4.820000171661377)
Descriptors: MW 549.64, ALogP 5.91, HBA 9, HBD 2, PSA 116.08, QED 0.18
Compound (SMILES): [N-]=[N+]=NCCOCCOCCOc1ccc(-c2oc3ccccc3c(=O)c2OCc2ccccc2)cc1
InChIKey: ZUGYCDJEBLBVNV-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 501.54, ALogP 5.76, HBA 7, HBD 0, PSA 115.89, QED 0.09
Compound (SMILES): Brc1ccccc1CN[C@H]1C[C@@H]1c1ccccc1
InChIKey: OVAMSIXBWXGMGC-ZBFHGGJFSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of GST-tagged LSD1 (2 to 852 residues) (unknown origin) expressed in baculovirus infected sf9 cells preincubated for 15 mins followed by H3K4me2 substrate addition measured after 60 mins by amplex red reagent based HRP enzyme coupled fluorescence assay
Measurement: IC50 = 95.9 nM (pChEMBL 7.019999980926514)
Descriptors: MW 302.21, ALogP 4.09, HBA 1, HBD 1, PSA 12.03, QED 0.9
Compound (SMILES): C#CCOCCOc1ccc2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: KDQAVOSEHNANTC-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 320.34, ALogP 3.49, HBA 4, HBD 0, PSA 48.67, QED 0.52
Compound (SMILES): CN(c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCNC(=O)C3)n2c1)S(C)(=O)=O
InChIKey: TTXWOSGSBLVDAQ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 447.95, ALogP 1.98, HBA 6, HBD 1, PSA 87.02, QED 0.65
Compound (SMILES): N#CC1(c2cc(Nc3nc(N[C@H]4CCC(F)(F)C4)nc(-n4ccc(C(F)(F)F)n4)n3)ccn2)CC1
InChIKey: WFGLMCWPQJGAJJ-ZDUSSCGKSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: In Vitro Assays for IDH1m (R132H or R132C) Inhibitors: A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme activity converting alpha-ketoglutarate to 2-hydroxyglutaric acid is measured using a NADPH depletion assay. In the assay the remaining cofactor is measured at the end of the reaction with the addition of a catalytic excess of diaphorase and resazurin, to generate a fluorescent signal in proportion to the amount of NADPH remaining. IDH1-R132H homodimer enzyme is diluted to 0.125 μg/ml in 40 μl of Assay Buffer (150 mM NaCl, 20 mM Tris-Cl pH 7.5, 10 mM MgCl2, 0.05% BSA, 2 mM b-mercaptoethanol) containing 5 μM NADPH and 37.5 μM NADP; 1 μl of test compound dilution in DMSO is added and the mixture is incubated for 60 minutes at room temperature. The reaction is started with the addition of 10 μl of Substrate Mix (20 μl NADPH, 5 mM alpha-ketoglutarate, in Assay Buffer) and the mixture is incubated for 60 minutes at room temperature. The reaction is terminated with the addition of 25 μl of Detection Buffer (36 μg/ml diaphorase, 30 mM resazurin, in 1× Assay Buffer), and is incubated for 1 minute before reading on a SpectraMax platereader at Ex544/Em590.Compounds are assayed for their activity against IDH1 R132C following the same assay as above with the following modifications: IDH1-R132C homodimer enzyme is diluted to 0.1875 μg/ml in 40 μl of Assay Buffer (50 mM potassium phosphate, pH 6.5; 40 mM sodium carbonate, 5 mM MgCl2, 10% glycerol, 2 mM b-mercaptoethanol, and 0.03% BSA) containing 5 uM NADPH and 28.75 uM NADP. The concentration of alpha-ketoglutarate in the Substrate Buffer is 1 mM.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 491.43, ALogP 4.37, HBA 9, HBD 2, PSA 117.23, QED 0.49
Compound (SMILES): CC(=O)Nc1ccc(-c2ccnc(Nc3cccc(OCCCCCCC(=O)NO)c3)n2)cc1
InChIKey: JSSDNFQOZLHEQV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using poly(Glu:Tyr)(4:1) as substrate preincubated for 20 mins followed by [gamma33P]ATP addition measured after 120 mins by ion exchange filter paper method
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 463.54, ALogP 4.68, HBA 7, HBD 4, PSA 125.47, QED 0.17
Compound (SMILES): O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)[C@@H]1CCCN1
InChIKey: ISOCDPQFIXDIMS-QHCPKHFHSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST tagged JAK2 (unknown origin) expressed in insect cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 444.54, ALogP 3.41, HBA 7, HBD 3, PSA 91.41, QED 0.54
Compound (SMILES): COc1cccc(Nc2cc(NC(=O)CCCC(=O)O)ncn2)c1
InChIKey: XGCIQQCBKZDMPK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged wild type human EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system using FAM-labeled peptide as substrate after 10 mins by mobility shift assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 330.34, ALogP 2.42, HBA 6, HBD 3, PSA 113.44, QED 0.68
Compound (SMILES): CSc1ncc2c(n1)Nc1n[nH]c(C)c1N=C2c1ccccc1
InChIKey: YXCGTDGQBHHSIT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human N-terminal His6-tagged KDR (790 to end residues) expressed in baculovirus infected Sf21 insect cells after 60 mins by ELISA
Measurement: IC50 = 697.3 nM (pChEMBL 6.159999847412109)
Descriptors: MW 322.4, ALogP 3.46, HBA 6, HBD 2, PSA 78.85, QED 0.44
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: WKOKNSZXUDAUHY-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 503.05, ALogP 6.37, HBA 5, HBD 0, PSA 50.08, QED 0.32
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cn1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)nn1)C(=O)O
InChIKey: RYUKNIVKLYQDEA-VWLOTQADSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at N-terminal FLAG-tagged human full-length GnRHR expressed in HEK293T cells assessed as inhibition of GnRH-induced calcium mobilization preincubated for 15 mins followed by agonist addition by FLIPR assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 602.74, ALogP 4.42, HBA 9, HBD 3, PSA 141.5, QED 0.27
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)O)c2F)c2ccccc12
InChIKey: HDZHWNRKVOKKFQ-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay
Measurement: Ki = 7380 nM (pChEMBL 5.130000114440918)
Descriptors: MW 393.37, ALogP 3.63, HBA 4, HBD 2, PSA 92.7, QED 0.69
Compound (SMILES): CNC(=O)c1ccc(CN(C)C(=O)c2cc(Cl)c(O)cc2O)cc1
InChIKey: AQXXDVOEHJACGB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-geldanamycin binding to N-terminal domain of recombinant full-length HSP90alpha (unknown origin) after 16 hrs by fluorescence polarization assay
Measurement: IC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 348.79, ALogP 2.38, HBA 4, HBD 3, PSA 89.87, QED 0.79
Compound (SMILES): O=c1cc(Cc2ccc(-c3ccc(Cl)cc3Cl)cc2)[nH]c(=O)n1O
InChIKey: JOGJYXTVSSCEKJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase strand transfer activity expressed in Escherichia coli BL21 (DE3) using 5' biotin ATGTGGAAAATCTCTAGCA primer annealed with ACTGCTAGAGATTTTCCACAT 3' Cy5 template preincubated for 10 mins followed by primer/template addition measured after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.2, ALogP 3.34, HBA 4, HBD 2, PSA 75.09, QED 0.7
Compound (SMILES): CC(=O)c1c(C)cc2oc(=O)cc(C)c2c1OCCCN1CCOCC1
InChIKey: CJUYLQHHCLMOGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHOK1 cell membranes after 60 mins by microbeta scintillation counting method
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 359.42, ALogP 2.71, HBA 6, HBD 0, PSA 68.98, QED 0.45
Compound (SMILES): COc1cc(C(=O)N[C@@H]2CCCc3ccc(-c4cn5c(n4)CCC5)cc32)ccc1C
InChIKey: HMOMQPHKMPWUKJ-OAQYLSRUSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to N-terminal 6x-His-SUMO tagged WDR5 delta23 deletion mutant (24 to 334 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) in presence of FITC-MLL peptide by FPA assay
Measurement: Ki = 9.36 nM (pChEMBL 8.029999732971191)
Descriptors: MW 401.51, ALogP 4.62, HBA 4, HBD 1, PSA 56.15, QED 0.69
Compound (SMILES): Clc1cccc(-c2nc(NC3C4COCC43)nc(NC3C4COCC43)n2)n1
InChIKey: CBYBEVCADOLNTG-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 16 hrs incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry based cofactor depletion assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 386.84, ALogP 1.7, HBA 8, HBD 2, PSA 94.08, QED 0.75
Compound (SMILES): COc1ccccc1-n1nc(C2CC(C)(C)OC(C)(C)C2)cc1-c1ccc(C)nc1
InChIKey: ACOTUHHBXOJGFA-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 (unknown origin) expressed in HEK293 cells assessed as decrease in KCl depolarization-induced Ca2+ influx measured for 5 mins by fluorescence based FDSS assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 405.54, ALogP 5.7, HBA 5, HBD 0, PSA 49.17, QED 0.56
Compound (SMILES): Cc1cn(CCCCCCOc2ccc3ccc(=O)oc3c2)cn1
InChIKey: VKJQZIDTPQRGJH-UHFFFAOYSA-N
Target: Enoyl-(Acyl-carrier-protein) reductase II (SINGLE PROTEIN), Streptococcus agalactiae serotype V (strain ATCC BAA-611 / 2603 V/R)
UniProt: Q8E1K8
Assay: Inhibition of Streptococcus agalactiae WB1445 FabK in presence of t-O-NAC and NADH up to 1 min by spectrophotometric analysis
Measurement: IC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 326.4, ALogP 3.94, HBA 5, HBD 0, PSA 57.26, QED 0.46
Compound (SMILES): Nc1oc2cnccc2c1Nc1ccc(F)c(Br)c1
InChIKey: KBJUOIUSOJGQLO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 322.14, ALogP 4.06, HBA 4, HBD 2, PSA 64.08, QED 0.75
Compound (SMILES): CCCCCCC/C(=N\O)c1cc(-c2ccc(OC)c(F)c2)ccc1O
InChIKey: UNNISOYPQHRWEK-FCDQGJHFSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human C-terminal His-tagged MAGL expressed in Escherichia coli using 4-NPA as substrate measured after 30 mins
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 359.44, ALogP 5.75, HBA 4, HBD 2, PSA 62.05, QED 0.26
Compound (SMILES): Cc1c[nH]c(C(=O)Nc2ccc(CCN3CCOCC3)cc2C2=CCCCC2)n1.O=C(O)C(F)(F)F
InChIKey: WKSRGZQAHFMKHE-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of c-fms (unknown origin) assessed as inhibition of CSF-1R phosphorylation of tyrosine on synthetic CSF-1R (555 to 568) peptide using 1 nM enzyme incubated for 80 mins by fluorescence polarization competition immunoassay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 394.52, ALogP 3.8, HBA 4, HBD 2, PSA 70.25, QED 0.78
Compound (SMILES): CCOc1ccccc1CCn1cnc(-c2cc(-c3c[nH]nn3)ccn2)c1
InChIKey: YIGRHNBSMBEKHZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 360.42, ALogP 3.37, HBA 6, HBD 1, PSA 81.51, QED 0.55
Compound (SMILES): CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)C1CCCc2ccccc21
InChIKey: DSRJPWBDDWBNOS-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 3355 nM (pChEMBL 5.46999979019165)
Descriptors: MW 448.59, ALogP 4.49, HBA 4, HBD 1, PSA 62.54, QED 0.47
Compound (SMILES): C[C@H]1[C@@H](OCCN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24O3
InChIKey: YRVPAVLYAVUTDT-SFTSYJTKSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of FAM-labelled Bax binding to Bcl-xL (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 624 nM (pChEMBL 6.210000038146973)
Descriptors: MW 930.09, ALogP 6.64, HBA 15, HBD 3, PSA 208.95, QED 0.09
Compound (SMILES): Fc1ccc(-c2csc(N3COc4ccc5ccccc5c4C3)n2)cc1
InChIKey: FDYBSUSAOROIMN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase RNA-dependent DNA polymerase activity using poly(rA)/oligo(dT)16 as template/primer preincubated for 5 to 10 mins followed by template/primer addition and measured after 16 hrs by colorimetric assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 362.43, ALogP 5.46, HBA 4, HBD 0, PSA 25.36, QED 0.47
Compound (SMILES): COc1ccc2c(c1OC)C(OC)N(C)c1c-2ccc2cc3c(cc12)OCO3
InChIKey: LVWAKZBZWYHYCJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 expressed in HEK293 cells using 7-ethoxyresorufin substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay relative to control
Measurement: IC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 379.41, ALogP 4.35, HBA 6, HBD 0, PSA 49.39, QED 0.67
Compound (SMILES): O=C(CCc1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12)Nc1ccc(O)cc1
InChIKey: IYSDBEJBFROCFM-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase using xanthine as substrate preincubated for 3 mins followed by substrate addition and measured for every 15 secs for 7 mins by spectrophotometric analysis
Measurement: IC50 = 38590 nM (pChEMBL 4.409999847412109)
Descriptors: MW 405.41, ALogP 4.49, HBA 6, HBD 5, PSA 123.16, QED 0.25
Compound (SMILES): Nc1ccc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)cc1
InChIKey: XHTJOGMFPLRVTO-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as substrate after 20 mins in presence of NAD+ by radio-flow detector based analysis
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 349.33, ALogP 4.35, HBA 4, HBD 2, PSA 63.32, QED 0.42
Compound (SMILES): COC(=O)CS(=O)(=O)c1cnc(Nc2ccc(C#N)cc2)nc1Oc1c(C)cc(C#N)cc1C
InChIKey: SFDZUXBOFCZNSX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase assessed as decrease in biotin-dUTP incorporation using DIG-labeled dUTP/biotin-labeled dUTP and dTTP as template and viral nucleotides after 1 hr by ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 477.5, ALogP 3.32, HBA 10, HBD 1, PSA 155.06, QED 0.5
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: P48167
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): CC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2ccc(O)c(c2)CC=CCOC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N2CCC[C@H]2C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: NIUCTXYULIBGIK-YHAIKQLXSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of 125I-[Tyr3]-NT from human NTS1 receptor expressed in CHO-K1 cell membranes after 60 mins by gamma-counting method
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 771.96, ALogP 0.63, HBA 10, HBD 8, PSA 255.51, QED 0.09
Compound (SMILES): C=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N1CCC(N2CCOCC2)CC1
InChIKey: CVUUOYYNAMNGLC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR T790M/L858R double mutant (696 to end residues) using poly(Glu, Tyr) 4 : 1 as substrate after 1 hr by ELISA
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 579.71, ALogP 4.97, HBA 9, HBD 2, PSA 96.78, QED 0.22
Compound (SMILES): c1coc(-c2nc3ccc(-c4cc5ccccc5o4)cc3nc2-c2ccco2)c1
InChIKey: BEFWWSBTVYPZJI-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
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): O=c1cc(-c2ccccc2)oc2cc(OCCCc3cn(CCOCCOCCOc4ccc(-c5oc6ccccc6c(=O)c5OCc5ccccc5)cc4)nn3)ccc12
InChIKey: VOROWDYQRAPUBO-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 59.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 805.88, ALogP 8.53, HBA 12, HBD 0, PSA 137.28, QED 0.07
Compound (SMILES): O=C(N[C@H]1CCS[C@H]2CCC[C@@H](C(=O)O)N2C1=O)[C@H](Cc1ccccc1)SS[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCS[C@H]2CCC[C@@H](C(=O)O)N2C1=O
InChIKey: AFPQGXPNGGHYHA-ALERXTORSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human fully glycosylated ACE N-terminal domain expressed in CHO cells using Cbz-Phe-His-Leu as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 815.07, ALogP 4.42, HBA 10, HBD 4, PSA 173.42, QED 0.21
Compound (SMILES): CC(F)(F)c1cncc(-c2nc(NC3CC(F)(F)C3)nc(NC3CC(F)(F)C3)n2)n1
InChIKey: CDUYLYBNWORMLM-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 300 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 433.36, ALogP 3.86, HBA 7, HBD 2, PSA 88.51, QED 0.67
Compound (SMILES): COc1ccccc1CNCCn1cnc(-c2cc(C(=O)O)ccn2)c1
InChIKey: HNCSOLMMKKZZJS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 352.39, ALogP 2.44, HBA 6, HBD 2, PSA 89.27, QED 0.61
Compound (SMILES): O=C(O)[C@H]1[C@H](c2c(Cl)cccc2Cl)[C@H](C(=O)O[C@@H]2CCCC[C@H]2c2ccccc2)[C@H]1c1c(Cl)cccc1Cl
InChIKey: ASTDZMIALLAUDJ-NLWTXNOPSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of DAUDA from recombinant human N-terminal His-tagged FABP3 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 592.35, ALogP 8.77, HBA 3, HBD 1, PSA 63.6, QED 0.29
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(NC(=O)c3ccc(Cl)cn3)ccc1Oc1cnc(C3=CCCOC3)cc12
InChIKey: ZXMNKHTXDORUCR-VWLOTQADSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using fluorophore/quencher-tagged peptide as substrate pretreated for 60 mins followed by substrate addition and measured after 60 mins by FRET assay
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 489.92, ALogP 3.88, HBA 8, HBD 2, PSA 120.95, QED 0.57
Compound (SMILES): CC1Cc2cc(-c3nc4c(C(N)=O)cc(F)cc4[nH]3)sc2CN1
InChIKey: KQURMMMJBDYUSN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP2 using histone as substrate after 1.5 hr in presence of NAD+ by ELISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 330.39, ALogP 2.56, HBA 4, HBD 3, PSA 83.8, QED 0.68