lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C(=N/Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)C1CC1
InChIKey: FFDARHATSKPIMY-SXGWCWSVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Competitive inhibition of recombinant human MAO-B using kynuramine as substrate pre-incubated for 15 mins followed by 2 fold compound dilution for 24 hrs and subsequent substrate addition measured after 20 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 302.36, ALogP 3.92, HBA 6, HBD 1, PSA 80.42, QED 0.52
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCCC2)c2cccnc2c1O
InChIKey: DTPZWHQTSZIFFP-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of c-terminal hexa-His tagged human S-COMT expressed in HEK293-6E cell membrane homogenate using 7,8-dihydroxy-4-methylcoumarin as substrate after 1 hr in presence of SAM by MTase glo methyltransferase assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 292.36, ALogP 2.03, HBA 4, HBD 1, PSA 70.5, QED 0.92
Compound (SMILES): CN1CCN(c2ccc3c(c2)CN(C(=O)OCc2ccccc2)CC3)CC1
InChIKey: QAGWEHWRYBCHRQ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-ditolylguanidine from sigma2 receptor in rat PC12 cells by microbeta scintillation counting method
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 365.48, ALogP 3.13, HBA 4, HBD 0, PSA 36.02, QED 0.84
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cnc(Cl)c(NS(=O)(=O)c3ccccc3)c2)s1
InChIKey: VULGUOVYKQGGKY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 422.92, ALogP 3.93, HBA 6, HBD 2, PSA 101.05, QED 0.61
Compound (SMILES): Brc1ccc2[nH]c(-c3cncn3CC3CCCCN3)cc2c1
InChIKey: KAKIPBBHSOKMEY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.27, ALogP 3.94, HBA 3, HBD 2, PSA 45.64, QED 0.74
Compound (SMILES): CC(C)C[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2cc(-c3ccccc3)nc(N)n2)c1
InChIKey: FDKDOHYGEOEKBT-SFHVURJKSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2FXH2
Assay: Inhibition of Staphylococcus aureus LeuRS expressed in Escherichia coli M15 cells assessed as reduction in ATP consumption
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 439.54, ALogP 2.57, HBA 7, HBD 3, PSA 141.06, QED 0.51
Compound (SMILES): CCCCCCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C)C1=O
InChIKey: MPTGIQASPZFORM-OJDZRQCZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at full length human GLP1R expressed in HEK293 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 3679.12
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](OC(=O)c3c(F)c(F)c(N=[N+]=[N-])c(F)c3F)C[C@]12C
InChIKey: AWNCAUIWMWPQMB-WOEDLXMYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Positive allosteric modulation of human GABAA receptor alpha1beta2gamma2L expressed in Xenopus laevis oocytes assessed as potentiation of GABA-induced current by measuring GABA EC50 at 1.4 uM incubated for 15 to 25 secs by two-electrode voltage clamp assay (Rvb = 4.5 uM)
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 551.58, ALogP 6.93, HBA 5, HBD 1, PSA 112.36, QED 0.11
Compound (SMILES): COc1cc2nc(N3CCC[C@@H](N)C3)nc(N)c2cc1OC
InChIKey: NZORUWSOGKMFNY-SECBINFHSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human alpha1B adrenoceptor expressed in CHO cell membranes after 30 mins
Measurement: Ki = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 303.37, ALogP 1.16, HBA 7, HBD 2, PSA 99.52, QED 0.88
Compound (SMILES): O=C(Nc1cc(-c2cccc(O)c2)cc2[nH]ncc12)c1ccccn1
InChIKey: IFHBPTUQPBCQRT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) after 1 hr by fluorescence polarization assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 330.35, ALogP 3.58, HBA 4, HBD 3, PSA 90.9, QED 0.54
Compound (SMILES): O=C1C2CN(Cc3ccc(Cl)cc3)CCN2C(=O)N1OC(=O)N1CCOc2ccccc21
InChIKey: OZPZCETZTBBQBO-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of NOTUM in human SW620 cells conditioned medium assessed as preservation of Wnt3A activity pretreated for 1 hr followed by Wnt3A producing L-cell addition for 2 hrs and subsequent HEK393-STF cell addition and measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 456.89, ALogP 2.74, HBA 6, HBD 0, PSA 82.63, QED 0.66
Compound (SMILES): CCOC(=O)CCN1CCN(c2ccc3c(c2)CN(C(=O)OCc2ccccc2)C3)CC1
InChIKey: VPVXEPWFTGBGGT-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-ditolylguanidine from sigma2 receptor in rat PC12 cells by microbeta scintillation counting method
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 437.54, ALogP 3.41, HBA 6, HBD 0, PSA 62.32, QED 0.62
Compound (SMILES): CC(C)CN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ccccc1
InChIKey: MGDBLROTBHDXRS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length HDAC6 expressed in baculovirus infected Sf9 insect cells using p53 (379 to 382 residues) derived RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 341.41, ALogP 3.5, HBA 3, HBD 3, PSA 81.67, QED 0.56
Compound (SMILES): Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc2c1[nH]c(=O)c1ccccc12
InChIKey: ZJIJGQSUYGWVGU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [1,2,6,7-3H]progesterone from recombinant human GST-tagged PGR LBD (678 to 933 residues) expressed in baculovirus-infected insect cells measured after 24 hrs by liquid scintillation counting method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 375.27, ALogP 4.3, HBA 2, HBD 2, PSA 53.09, QED 0.49
Compound (SMILES): CSC1=N/C(=C\c2cccc(OCc3ccc(Cl)cc3)c2)C(=O)N1C
InChIKey: QDRIEIXVKFKNBJ-BOPFTXTBSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at recombinant human GPR18 expressed in CHO cells assessed as inhibition of delta9-THC-induced beta-arrestin recruitment preincubated for 60 mins followed by delta9-THC addition for 90 mins measured for 1 sec by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.88, ALogP 4.45, HBA 4, HBD 0, PSA 41.9, QED 0.74
Compound (SMILES): CCc1nnc(SCC(=O)N(C)c2ccccc2)c2cc3sc(C)cc3n12
InChIKey: WTVXEJQKLYMARY-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Binding affinity to C-terminal DDK-tagged human recombinant full-length TSPO expressed in HEK293 cells by SPR assay
Measurement: Kd = 61.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 396.54, ALogP 4.57, HBA 6, HBD 0, PSA 50.5, QED 0.46
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NC1CCCCC1
InChIKey: WVNMCWQJUJCKNS-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to recombinant C-terminal His6-tagged full-length human carbonic anhydrase 5A expressed in Escherichia coli BL21 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 100000 nM (pChEMBL 4)
Descriptors: MW 387.93, ALogP 3.26, HBA 4, HBD 3, PSA 101.29, QED 0.62
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(F)c(F)c3)n2)n[nH]1
InChIKey: GYJAQAMQCBBAPY-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURKA (unknown origin) using FAM-labeled peptide substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by caliper assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 400.44, ALogP 3.03, HBA 7, HBD 3, PSA 85, QED 0.61
Compound (SMILES): CC(Oc1cccnc1Nc1cnn(C)c1)c1cccc(C(=O)NCc2ccc(OC(F)(F)F)cc2)c1
InChIKey: JQESUEHBDFNVMX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of recombinant human GST-tagged ROS1 expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.5, ALogP 5.53, HBA 7, HBD 2, PSA 90.3, QED 0.31
Compound (SMILES): CC(C)c1ccccc1NC(=O)Nc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(Cl)c23)cc1
InChIKey: YJPSFRIIFNZTAR-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant full length Aurora-B (1 to 344 residues) expressed in Sf9 cells after 90 mins by kinase-glo luminescence assay
Measurement: IC50 = 335.9 nM (pChEMBL 6.46999979019165)
Descriptors: MW 526.04, ALogP 7.97, HBA 5, HBD 3, PSA 92.08, QED 0.19
Compound (SMILES): C#CCN(CCC)Cc1cn(-c2cc(NC(=S)NCC)ncn2)cn1
InChIKey: YOAVJTVQKGOTMM-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuChE in rat serum using butyrylthiocholine iodide as substrate after 20 mins by Ellman's method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 357.49, ALogP 1.81, HBA 6, HBD 2, PSA 70.9, QED 0.55
Compound (SMILES): O=C(Nc1cccc(-c2ccc3c(=O)[nH]cnc3c2)c1)Nc1ccc(F)c(F)c1
InChIKey: FICBCKOSWMLHMT-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 (unknown origin) after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 38.52 nM (pChEMBL 7.409999847412109)
Descriptors: MW 392.37, ALogP 4.51, HBA 3, HBD 3, PSA 86.88, QED 0.48
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccnc3Oc3ccc(C#N)cc3)cs2)cc1
InChIKey: CCKGDXBVZQSGGC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human TH17 cells assessed as inhibition of IL17 release incubated for 4 days by HTRF assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 503.61, ALogP 5.45, HBA 7, HBD 1, PSA 109.15, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc([Se]CC(O)CBr)cc1
InChIKey: DWULTEDLARRCDP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 373.13
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3cc(N)c4ccccc4n3)CC1)C2
InChIKey: IVWHCJWPOJBTGB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured over 5 mins by UV-Vis spectrophotometric analysis
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 445.56, ALogP 4.49, HBA 6, HBD 1, PSA 77.68, QED 0.6
Compound (SMILES): CCN1CCN(c2nc(C)nc3oc(-c4ccccc4Cl)nc23)CC1
InChIKey: XWYLNWVTWBTYTQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human CB2 expressed in CHO cells after 90 mins by TopCount scintillation counting method
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 357.85, ALogP 3.39, HBA 6, HBD 0, PSA 58.29, QED 0.72
Compound (SMILES): COc1ncccc1CN[C@@H]1[C@H]2Cc3ccccc3[C@H]21.Cl
InChIKey: YFQQZGBDJKZUTB-FUQNERGOSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant N-terminal His/GST-tagged LSD1 (172 to 852 residues) expressed in baculovirus infected insect cells using biotin-labeled H3K4me2 (1 to 24 residues) as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 266.34, ALogP 2.52, HBA 3, HBD 1, PSA 34.15, QED 0.92
Compound (SMILES): c1ccc2c(c1)CN[C@@H](CN(CC[C@H]1CCCNC1)[C@H]1CCCc3cccnc31)C2
InChIKey: YPLCBNLGVGQEFT-ZPZUNKDASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in insect cell microsomes using AMMC as substrate pretreated for 30 mins followed by NADPH addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 404.6, ALogP 3.87, HBA 4, HBD 2, PSA 40.19, QED 0.77
Compound (SMILES): COc1cc2c(cc1OC)CN(C1CCC3(CC1)O[C@@H](CCF)Cc1ccccc13)CC2
InChIKey: COJSAUFVOXKPAE-ZDNIZFJCSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 439.57, ALogP 5.2, HBA 4, HBD 0, PSA 30.93, QED 0.64
Compound (SMILES): CC(C)(C)NCC(O)COc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1.Cl
InChIKey: PZOTXFWHDNDOQR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 59.1 nM (pChEMBL 7.230000019073486)
Descriptors: MW 449.57, ALogP 1.43, HBA 6, HBD 4, PSA 130.75, QED 0.43
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](O)C(C)C
InChIKey: JQMRBQCVOQBYQU-BANKALSUSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human OXTR expressed in CHOK1 cells assessed as oxytocin-induced beta-arrestin recruitment pre-incubated for 30 mins before oxytocin stimulation for 90 or 180 mins by chemiluminescence method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 742.92, ALogP 0.72, HBA 9, HBD 3, PSA 185.97, QED 0.21
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3Cc4ccccc4[C@@H]3NC(=O)c3cnccc3N)cc2c1
InChIKey: JEKKOJCVVWFSED-GMAHTHKFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor assessed as intracellular myo-IP1 secretion after 90 mins by HTRF analysis
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 425.49, ALogP 3.28, HBA 4, HBD 4, PSA 112.9, QED 0.4
Compound (SMILES): CN(C(=O)[C@@H](CC(=O)O)Cc1ccccc1)c1nc(-c2ccccc2Cl)cs1
InChIKey: OBDALOKUUNSYAK-OAHLLOKOSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VCK6
Assay: Agonist activity at mouse FFA2R expressed in CHOK1 cells assessed as induction of GTPgamma35S binding preincubated for 15 mins followed by GTPgamma35S addition measured after 2.5 hrs by SPA method
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 414.91, ALogP 4.76, HBA 4, HBD 1, PSA 70.5, QED 0.6
Compound (SMILES): CCCn1c(-c2ccccc2)nc2c(NC3CCOC3)ncnc21
InChIKey: DKBVGCBQEPRZDO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity after 20 mins by [alpha-32P]ATP assay
Measurement: Ki = 9080 nM (pChEMBL 5.039999961853027)
Descriptors: MW 323.4, ALogP 3.1, HBA 6, HBD 1, PSA 64.86, QED 0.78
Compound (SMILES): C#CC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc4c[nH]c5ccc(Br)cc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: LZJKVSDOJZQQKC-JJJKSZDOSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 expressed in HEK293 cells at holding potential of -125 mV after 10 mins by patchxpress-based electrophysiology assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 3744.22
Compound (SMILES): O=C(NCc1cc[n+](Cc2cccc(F)c2)cc1)c1cc2ccccc2oc1=O.[Br-]
InChIKey: WYWJKSZUOZPSGO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Ellman's method
Measurement: IC50 = 10140 nM (pChEMBL 4.989999771118164)
Descriptors: MW 389.41, ALogP 3.2, HBA 3, HBD 1, PSA 63.19, QED 0.42
Compound (SMILES): Nc1ncc2ccc(-c3ccc(NC(=O)C4(C(=O)Nc5ccc(Cl)c(Cl)c5)CC4)cc3)cc2n1
InChIKey: ARRBRFCSDAQTRB-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2 (unknown origin) after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 492.37, ALogP 5.54, HBA 5, HBD 3, PSA 110, QED 0.32
Compound (SMILES): CC[C@@H](C(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)cc1)c1ccccc1
InChIKey: VLVGUAGNSVBLEP-LJQANCHMSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human HDAC3/NCOR2 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 391.45, ALogP 4.79, HBA 3, HBD 3, PSA 84.22, QED 0.53
Compound (SMILES): C[C@]12CC[C@@H]3c4cc(-c5ccncc5)c(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: CAGWQUXACULAAI-WLKUZBEYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 incubated for 25 mins using 7-ethyl-O-resorufin substrate in presence of NADPH regenerating system by fluorescence based ethoxyresorufin-O-deethylase assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 349.47, ALogP 4.67, HBA 3, HBD 2, PSA 53.35, QED 0.79
Compound (SMILES): Cc1cc2[nH]ncc2cc1-c1cccc2c(N)c(C(N)=O)nnc12
InChIKey: IRMJEKARXQRXOY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 318.34, ALogP 2.16, HBA 5, HBD 3, PSA 123.57, QED 0.52
Compound (SMILES): N#Cc1cc(COC(=O)N2C[C@@H]3[C@@H](CNC(=O)N4CCc5[nH]nnc5C4)[C@@H]3C2)cc(C(=O)OC(F)(F)F)c1
InChIKey: KLTYKZYRGMOAQZ-OSYLJGHBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.47, ALogP 1.94, HBA 8, HBD 2, PSA 153.54, QED 0.55
Compound (SMILES): CCC1C(=O)N(C)c2cnc(-n3ccc4cc(C(N)=O)ccc43)nc2N1c1ccn(C)n1
InChIKey: VJEHJUWRIDMKNR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition human recombinant GST-tagged Plk3 catalytic domain (58 to 340 residues) expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.47, ALogP 2.15, HBA 8, HBD 1, PSA 115.17, QED 0.53
Compound (SMILES): O=C(N/N=C/c1ccc(N2CCCCC2)cc1)c1ccc(CN2CCCC(O)C2)cc1
InChIKey: YFNXMXTXMLFSAL-YZSQISJMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Non-competitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 420.56, ALogP 3.4, HBA 5, HBD 2, PSA 68.17, QED 0.56
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)N1C(=O)O[C@@H](CNC(=O)[C@@H](N)Cc2ccc(O)cc2)C1=O
InChIKey: UYMUWOSGPSGFAU-WOHWVRMTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in HEK293 cell membranes after 2 hrs by liquid scintillation spectrometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 626.67, ALogP 1.03, HBA 8, HBD 6, PSA 209.94, QED 0.13
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(Cl)cc1Cl
InChIKey: UISZEPPPNAJTCZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Binding affinity to recombinant human carbonic anhydrase 3 (4 to 260 residues) expressed in Escherichia coli BL21 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 8330 nM (pChEMBL 5.079999923706055)
Descriptors: MW 313.16, ALogP 0.36, HBA 4, HBD 3, PSA 109.49, QED 0.75
Compound (SMILES): O=c1[nH]c2sc(Cc3ccccc3)cc2c(=O)n1O
InChIKey: BATRIMGMBZXTOT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase pre-incubated for 10 mins before DNA substrate addition and measured after 30 mins
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 274.3, ALogP 1.58, HBA 5, HBD 2, PSA 75.09, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccccc3)[C@@H](Cc3ccccc3)C2)cc1
InChIKey: IVMDIDRARXJLRE-QFIPXVFZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 463.56, ALogP 2.54, HBA 4, HBD 1, PSA 100.78, QED 0.63
Compound (SMILES): O=S(=O)(c1ccc(Oc2cc(F)cc(Cl)c2)c(Br)c1CO)C(F)F
InChIKey: GREQBABHNZHCOV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: ELISA Assay: About 7500 of 786-0 cells in 180 μL of growth medium were seeded into each well of a 96 well plate with white clear bottom on the first day (07-200-566, Fisher scientific) in the layout presented in FIG. 9.Four hours later, serial dilutions of 10× compound stocks were made in growth medium from 500×DMSO stocks, and 20 μL of those 10× stocks were added to each well to make final concentrations as follows (μM): 20, 6.67, 2.22, 0.74, 0.25, 0.082, 0.027, 0.009, 0.003, 0.001, and 0. Each concentration had duplicated wells. About 20 hours later, medium was removed by suction and each well was supplied with 180 μL of growth medium. About 20 μM freshly-made 10× compound stocks were added to each well. About 24 hours later, cell culture medium was removed for the determination of VEGFA concentration using an ELISA kit purchased from R&D systems by following the manufacturer's suggested method. The EC50 was calculated by GraphPad Prism using the dose-response-inhibition (four parameter) equation. The cell seeded plate was then subjected to CellTiter-Glo luminescence cell viability assay (Promega) by adding 50 μL of Celltiter Glo reagent into each well and shaking the plate for 8 minutes at 550 rpm (Thermomixer R, Eppendorf) then read luminescence signal in plate reader (3 second delay, 0.5 second/well integration time, Synergy 2 multi Detection Microplate reader) immediately.
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 445.64, ALogP 4.52, HBA 4, HBD 1, PSA 63.6, QED 0.73
Compound (SMILES): CN(C(=O)[C@@H](CC(=O)O)CC1CCOCC1)c1nc(-c2ccccc2Cl)cs1
InChIKey: MKTBFICPTYRWDG-CQSZACIVSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2R expressed in CHOK1 cells assessed as induction of GTPgamma35S binding preincubated for 15 mins followed by GTPgamma35S addition measured after 2.5 hrs by SPA method
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 422.93, ALogP 4.33, HBA 5, HBD 1, PSA 79.73, QED 0.72
Compound (SMILES): N#Cc1ccc(N[C@H]2CC[C@H](N(C(=O)NCc3ccccc3)c3ccc(-c4cccnc4)cc3)CC2)nc1
InChIKey: QQIVUNFCAOZJSD-KWQFAZJVSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of GST-tagged human CDK2/CCNA2 (04 to 103 residues) pre-incubated for 5 mins before addition of histone H1 substrate and [gamma-33P]ATP and measured after 20 mins by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 502.62, ALogP 6.15, HBA 5, HBD 2, PSA 93.94, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C(\CS(=O)(=O)c2ccccc2)c2ccc(Br)cc2)cc1
InChIKey: KQXLDCJHTCXEGO-HIXSDJFHSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow assay
Measurement: Ki = 2255.5 nM (pChEMBL 5.650000095367432)
Descriptors: MW 508.42, ALogP 3.39, HBA 6, HBD 2, PSA 118.69, QED 0.37
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: UVSRJXRAXIQADB-SEYMPETLSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition of bovine beta-trypsin using Boc-QAR-MCA as substrate measured every 30 secs for 10 mins
Measurement: Ki = 0.062 nM (pChEMBL 10.210000038146973)
Descriptors: MW 1623.93
Compound (SMILES): Nc1nc(NCc2ccco2)nc2sc(-c3ccco3)nc12
InChIKey: NATVMWFSRHVEGA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity against human adenosine A2A receptor expressed in CHO cells assessed as inhibition of CGS21680-stimulated cAMP accumulation measured after 150 mins in presence of [3H]cAMP by scintillation counting method
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 313.34, ALogP 3.13, HBA 8, HBD 2, PSA 103, QED 0.6
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN[C@@H]1N2.O=C(O)c1ccccc1O
InChIKey: IURNUQXLRLZNBM-YLAFAASESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Reversible competitive inhibition of equine serum BChE using acetylthiocholine iodide as substrate measured over 5 mins by Ellman's method
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 247.3, ALogP 1.41, HBA 4, HBD 3, PSA 62.39, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)C/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2ccc(Cl)cc2)cc1
InChIKey: SFWIHNHXPKXHSQ-NJNXFGOHSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow assay
Measurement: Ki = 2009.2 nM (pChEMBL 5.699999809265137)
Descriptors: MW 478, ALogP 3.59, HBA 6, HBD 2, PSA 118.69, QED 0.4
Compound (SMILES): CN1CCC[C@@H](C(=O)N[C@H]2c3ccccc3C[C@@H]2NC(=O)c2ccc3c(ccn3C)c2)C1
InChIKey: DYLXDNUFGKZZOW-SFLYRZDNSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of human [125I]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes after 1 hr by radioligand binding assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 430.55, ALogP 3.03, HBA 4, HBD 2, PSA 66.37, QED 0.67
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)[C@H](Cc2ccccc2)C1
InChIKey: DWFOJNYGEYNYIL-QGZVFWFLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 437.54, ALogP 0.66, HBA 5, HBD 1, PSA 117.85, QED 0.74
Compound (SMILES): Cc1ccncc1-c1ccc(CN)o1.Cl.Cl
InChIKey: NYFSUUCVQJLVSH-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 188.23, ALogP 2.11, HBA 3, HBD 1, PSA 52.05, QED 0.78
Compound (SMILES): COc1cc2ccn(CCCCOc3cccc(NC(=O)CCCCCCC(=O)NO)c3)c2c(OC)c1OC
InChIKey: TWIPDOQQXDCJOF-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of C-terminal His-tagged/N-terminal GST-tagged full length recombinant human HDAC3/NcoR2 expressed in baculovirus infected Sf9 insect cells using KI 177 as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 108.2 nM (pChEMBL 6.96999979019165)
Descriptors: MW 541.65, ALogP 5.31, HBA 8, HBD 3, PSA 120.28, QED 0.12
Compound (SMILES): Cc1ccc(-c2cc(=O)oc3cc(O)ccc23)cc1
InChIKey: JAGFPSIPGFTGJB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 1, PSA 50.44, QED 0.67
Compound (SMILES): COc1ccccc1C(=O)Nc1cc(Br)ccc1-c1nnn[nH]1
InChIKey: XUBZOZYLZHVGPC-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by dynamic mass redistribution assay
Measurement: EC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 374.2, ALogP 2.89, HBA 5, HBD 2, PSA 92.79, QED 0.73
Compound (SMILES): CCOC(=O)c1cnc2ccc(OCc3ccc(N4CCNCC4)nc3)cc2c1SCC
InChIKey: SIZRNVXQSLEWDX-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60551
Assay: Inhibition of N-terminal deletion human NMT2 expressed in Escherichia coli BL21 (DE3) using Hs pp60src (2 to 9 residues) as substrate measured every min for 30 mins by CPM-based fluorescence assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 452.58, ALogP 3.91, HBA 8, HBD 1, PSA 76.58, QED 0.41
Compound (SMILES): O=C1OC(CO)(COC(=O)c2ccc(Cl)cc2)C/C1=C\c1ccc(Cl)cc1
InChIKey: NAQPRTABUZMXQG-OQLLNIDSSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from full length MBP-tagged human RasGRP3 expressed in Escherichia coli BL21 (DE3) after 5 mins by scintillation counting
Measurement: Ki = 2.69 nM (pChEMBL 8.569999694824219)
Descriptors: MW 407.25, ALogP 3.91, HBA 5, HBD 1, PSA 72.83, QED 0.6
Compound (SMILES): COc1ccncc1-c1ccc(CN)s1.Cl.Cl
InChIKey: USNIXZKOXXTWET-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 220.3, ALogP 2.28, HBA 4, HBD 1, PSA 48.14, QED 0.86
Compound (SMILES): O=C(Nc1ccncc1Br)OCCCCCNCc1ccccc1
InChIKey: GYKWZSDTWSSKLM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 3 mins by Ellman's method
Measurement: IC50 = 5270 nM (pChEMBL 5.28000020980835)
Descriptors: MW 392.3, ALogP 4.35, HBA 4, HBD 2, PSA 63.25, QED 0.62
Compound (SMILES): CCC1C(=O)N(C)c2cnc(Nc3ccc(S(=O)(=O)NC)cc3)nc2N1c1ccn(C)n1
InChIKey: XFHCCTMTQFFLCT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition human recombinant GST-tagged Plk3 catalytic domain (58 to 340 residues) expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 1263 nM (pChEMBL 5.900000095367432)
Descriptors: MW 456.53, ALogP 1.75, HBA 9, HBD 2, PSA 125.35, QED 0.57
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(=O)oc1ccc([N+](=O)[O-])cc12
InChIKey: ZPWWLPUPOAKDSB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 321.29, ALogP 3.35, HBA 6, HBD 0, PSA 91.17, QED 0.32
Compound (SMILES): C[C@@H](COc1ccn(-c2ccc(F)cc2)c(=O)c1)Oc1ccccc1
InChIKey: AUMJXOXUSGIUCB-HNNXBMFYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu2 receptor expressed in HEK293 cells coexpressing Galpha15 assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured for 1.9 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.37, ALogP 3.82, HBA 4, HBD 0, PSA 40.46, QED 0.69
Compound (SMILES): CN1CCN(CC(=O)N(C)c2ccc(N/C(=C3\C(=O)Nc4cc(-c5ccco5)ccc43)c3ccccc3)cc2)CC1
InChIKey: WVOFZQPJICMMLE-MVJHLKBCSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) by off-chip mobility shift assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 547.66, ALogP 5.09, HBA 6, HBD 2, PSA 81.06, QED 0.31
Compound (SMILES): COc1cc(-c2cnc3c(N4C[C@@H](C)O[C@@H](C)C4)snc3c2)ccc1N
InChIKey: VOFMQYIALBSDFI-TXEJJXNPSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to DNA-tagged human GAK expressed in Escherichia coli BL21 using immobilised ligand incubated for 1 hr by quantitative PCR
Measurement: Kd = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 370.48, ALogP 3.56, HBA 7, HBD 1, PSA 73.5, QED 0.71
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: AHHXRXLMTZQNGR-FKRLEHQTSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Displacement of [3H]-NMU-8 from human NMUR1 expressed in HEK293 cell membranes after 3 hrs by microscintillation counting
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 1139.37
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)N[C@H](Cc1cccnc1)C(=O)NCC1(c2ccccc2)CC1
InChIKey: QLYDQQVNJKMVGM-JOCHJYFZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 in human neutrophils assessed as induction of calcium mobilization measured every 5 secs for 240 secs by Fluo-4-AM dye based fluorometric method
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 459.51, ALogP 3.57, HBA 5, HBD 3, PSA 126.26, QED 0.33
Compound (SMILES): O=C(CCCCCCN1C(=O)NC2(CCCc3ccccc32)C1=O)NO
InChIKey: KHXZULLQDRTNGQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cells after 72 hrs by ELISA
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 359.43, ALogP 2.23, HBA 4, HBD 3, PSA 98.74, QED 0.3
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H]1Cc2ccccc2CN(CC(N)=O)C1=O
InChIKey: BFSKEMNZFARJEG-UAOJZALGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]naloxone from Mu-type opioid receptor in Sprague-Dawley rat brain membranes
Measurement: IC50 = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 467.53, ALogP -0.68, HBA 6, HBD 5, PSA 167.85, QED 0.34
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4ccc(F)cc4c(=O)[nH]3)c(F)c2)o1)C(C)C
InChIKey: SKJWEUWCEOAWSV-QFIPXVFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 526.57, ALogP 4.25, HBA 6, HBD 3, PSA 117.09, QED 0.23
Compound (SMILES): CC(C)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)o1)C(=O)NCCCO
InChIKey: RTYBJAJUHLHGKX-HSZRJFAPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 524.64, ALogP 3.06, HBA 7, HBD 4, PSA 137.32, QED 0.17
Compound (SMILES): O=C(N[C@H](CO)c1ccccc1)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21
InChIKey: YSCCRBXMBUUEFB-OFQRWUPVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at recombinant rat CB2 receptor expressed in HEK293 cells assessed as increase in beta arrestin recruitment measured after 2 to 3 hrs by PathHunter assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 377.4, ALogP 1.02, HBA 6, HBD 2, PSA 106.98, QED 0.51
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(N(C)C)cc2)[C@H]1NC(C)=O
InChIKey: URODAWJQKIEOPJ-BHDDXSALSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 to 60 mins by chemiluminescence assay
Measurement: IC50 = 120.93 nM (pChEMBL 6.920000076293945)
Descriptors: MW 417.55, ALogP 2.7, HBA 5, HBD 3, PSA 90.9, QED 0.54
Compound (SMILES): Cc1cc2nc(C(F)(F)F)c(C#N)c(N3CCC(Nc4ccccn4)CC3)c2[nH]1
InChIKey: IAGGXQNHJXFASP-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2C (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N130
Assay: Inhibition of human NaPi2c expressed in HEK293 cells coexpressing tetracyclin assessed as reduction in uptake of 33P-radiolabeled Pi incubated for 20 to 30 mins prior to substrate addition
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 400.41, ALogP 4.24, HBA 5, HBD 2, PSA 80.63, QED 0.69
Compound (SMILES): O=S(=O)(c1cc(F)c(O)c2ncccc12)N1CCCC1
InChIKey: HKRVLLQKYWVTID-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of c-terminal hexa-His tagged rat MB-COMT expressed in HEK293 cell membrane homogenate using norepinephrine as substrate after 1 hr in presence of SAM by MTase glo methyltransferase assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 296.32, ALogP 1.86, HBA 4, HBD 1, PSA 70.5, QED 0.92
Compound (SMILES): CC1=C[C@@H](/C=C(\Cl)c2ccc(C(=O)O)cc2)[C@]2(C(=O)O)C=C[C@@H](CCOC(=O)c3ccc(Oc4cccnc4)cc3)C[C@@H]2C1
InChIKey: ISVVPPOKPVDMHF-LWEQDFGKSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of FITC-AhxBak-OH binding to human 45-84/C37 Bcl-xL after 2 hrs by fluorescent polarization assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 614.09, ALogP 7.63, HBA 6, HBD 2, PSA 123.02, QED 0.18
Compound (SMILES): CCCN(c1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)cc2F)c1)S(=O)(=O)c1cc(N2CCOCC2)cnc1OC
InChIKey: POGJVVQOXXGKAO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-tagged PI3Kbeta PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 626.8, ALogP 4.26, HBA 9, HBD 0, PSA 91.34, QED 0.31
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(C(C)C)cc3)C[C@@]21C
InChIKey: SCQOSSNZZUQQAV-ZHAKMVSLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at AR (unknown origin) expressed in human LNCaP cells incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 428.62, ALogP 6.46, HBA 2, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): COc1nc(F)cnc1NS(=O)(=O)c1cccc(Cl)c1Cl
InChIKey: NWSUDJQTTGDPIR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Mus musculus
UniProt: P51680
Assay: Antagonist activity at mouse CCR4
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 352.17, ALogP 2.73, HBA 5, HBD 1, PSA 81.18, QED 0.92
Compound (SMILES): CC(C)C[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccnc(N)c2)c1
InChIKey: NBOMIQZITNLNJQ-HNNXBMFYSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P07813
Assay: Inhibition of Escherichia coli LeuRS expressed in Escherichia coli M15 cells assessed as reduction in ATP consumption
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 362.46, ALogP 1.51, HBA 6, HBD 3, PSA 128.17, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc(Oc2cc(F)cc(Cl)c2)c2c1[C@H](O)CC2)C(F)F
InChIKey: FJZLLSMTDQFRCS-GFCCVEGCSA-N
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: ELISA Assay: About 7500 of 786-0 cells in 180 μL of growth medium were seeded into each well of a 96 well plate with white clear bottom on the first day (07-200-566, Fisher scientific) in the layout presented in FIG. 9.Four hours later, serial dilutions of 10× compound stocks were made in growth medium from 500×DMSO stocks, and 20 μL of those 10× stocks were added to each well to make final concentrations as follows (μM): 20, 6.67, 2.22, 0.74, 0.25, 0.082, 0.027, 0.009, 0.003, 0.001, and 0. Each concentration had duplicated wells. About 20 hours later, medium was removed by suction and each well was supplied with 180 μL of growth medium. About 20 μM freshly-made 10× compound stocks were added to each well. About 24 hours later, cell culture medium was removed for the determination of VEGFA concentration using an ELISA kit purchased from R&D systems by following the manufacturer's suggested method. The EC50 was calculated by GraphPad Prism using the dose-response-inhibition (four parameter) equation. The cell seeded plate was then subjected to CellTiter-Glo luminescence cell viability assay (Promega) by adding 50 μL of Celltiter Glo reagent into each well and shaking the plate for 8 minutes at 550 rpm (Thermomixer R, Eppendorf) then read luminescence signal in plate reader (3 second delay, 0.5 second/well integration time, Synergy 2 multi Detection Microplate reader) immediately.
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 392.78, ALogP 4.25, HBA 4, HBD 1, PSA 63.6, QED 0.84
Compound (SMILES): CN(C[C@H]1Cc2c(cccc2N2CCNCC2)CN1)[C@H]1CCCc2cccnc21
InChIKey: HVYXYPWZDRWKCC-OFNKIYASSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 391.56, ALogP 2.51, HBA 5, HBD 2, PSA 43.43, QED 0.84
Compound (SMILES): O=C(O)c1ccc(-c2ccc(-c3n[nH]c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)n3)cc2)cc1
InChIKey: UQZVJUDMJCTDEV-UYTYNIKBSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase-a assessed as release of inorganic phosphate using glucose-1-phosphate as substrate in presence of glycogen by spectrophotometric method
Measurement: Ki = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 427.41, ALogP 0.35, HBA 8, HBD 6, PSA 169.02, QED 0.34
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: YLGBZXMOCLUOKZ-QFIPXVFZSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Activation of SOS1/KRAS G12D mutant (unknown origin) protein-protein interaction using GDP nucleotide as substrate measured after 30 mins by Alphascreen assay
Measurement: EC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 415.54, ALogP 3.3, HBA 3, HBD 4, PSA 89.94, QED 0.39
Compound (SMILES): Cc1ccc(-c2nc3c(N)nc(NCc4cccs4)nc3s2)o1
InChIKey: KDRDGNYMUHGIHJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inverse agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of cAMP accumulation measured after 150 mins in presence of [3H]cAMP by scintillation counting method
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 343.44, ALogP 3.91, HBA 8, HBD 2, PSA 89.86, QED 0.58
Compound (SMILES): CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(C[C@H]2CC[C@H](C(F)(F)F)CC2)[C@H]3C(C)C)nc1
InChIKey: XUYMIRYNRKXKOR-HMHJJOSWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat (unknown origin) by cell-based assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 552.66, ALogP 5.08, HBA 6, HBD 1, PSA 92.26, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(C(=O)c3ccco3)c2C(F)(F)F)cc1
InChIKey: NOVCYCXTDLVEFS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human carbonic anhydrase 4 by stopped flow CO2 hydration assay
Measurement: Ki = 618.1 nM (pChEMBL 6.210000038146973)
Descriptors: MW 386.31, ALogP 1.76, HBA 7, HBD 1, PSA 121.08, QED 0.68
Compound (SMILES): COc1cccc(-c2nc(Nc3cccc(F)c3)c3cc([N+](=O)[O-])ccc3n2)c1
InChIKey: NJBOUBQCRPJUIU-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells overexpressing BCRP assessed as enhancement of SN-38-induced cytotoxicity incubated for 72 hrs by MTT assay
Measurement: EC50 = 51.1 nM (pChEMBL 7.289999961853027)
Descriptors: MW 390.37, ALogP 5.1, HBA 6, HBD 1, PSA 90.18, QED 0.38