lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)c1c(O)c2cc([N+](=O)[O-])ccc2oc1=O
InChIKey: MPUAVUMOBFBLDR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 249.18, ALogP 1.61, HBA 6, HBD 1, PSA 110.65, QED 0.37
Compound (SMILES): CC(C)c1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cnccn12
InChIKey: IUGBGEUCXVKGQK-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Binding affinity to human DDR1
Measurement: Kd = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 560.62, ALogP 5.27, HBA 6, HBD 1, PSA 65.77, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Cn2ccc(=O)[nH]c2=O)cc1
InChIKey: KGUDYRYHHCBFOD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 352.37, ALogP -1.46, HBA 6, HBD 3, PSA 144.12, QED 0.58
Compound (SMILES): CNC(=O)C1(NC(=O)c2ccc(-c3ccc(CSc4nc5c(c(=O)[nH]4)CCC5)c(F)c3)o2)CCCCC1
InChIKey: LQPLCSWGMYVKEF-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 expressed in mouse NS0 cells using Knight substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 524.62, ALogP 4.13, HBA 6, HBD 3, PSA 117.09, QED 0.32
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N(CC(=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)Cc1ccc(O)cc1
InChIKey: LFQSIIRCZLCHJR-FXRUNAACSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Displacement of [3H]-NMU-8 from human NMUR2 expressed in HEK293 cell membranes after 3 hrs by microscintillation counting
Measurement: IC50 = 1813 nM (pChEMBL 5.739999771118164)
Descriptors: MW 1169.36
Compound (SMILES): Cc1ccc(-c2coc3cc4oc(=O)c(CC(=O)O)c(C)c4cc23)cc1
InChIKey: DKDQZTRRMYSVQA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human carbonic anhydrase 12 by stopped flow CO2 hydration method
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 348.35, ALogP 4.45, HBA 4, HBD 1, PSA 80.65, QED 0.55
Compound (SMILES): O=C(O)/C=C\c1nc2sc3c(c2c(=O)[nH]1)CCC3
InChIKey: YWWAIYPSKRSMGH-PLNGDYQASA-N
Target: Exoenzyme S (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q93SQ1
Assay: Inhibition of Pseudomonas aeruginosa PAK secreted full length ExoS using human GST-fused vH-Ras as substrate preincubated for 10 mins followed by epsilonNAD+ addition measured at 30 mins in presence of 14.3.3beta and epsilonNAD+ by real-time fluorescent assay
Measurement: IC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 262.29, ALogP 1.57, HBA 4, HBD 2, PSA 83.05, QED 0.8
Compound (SMILES): O=C1/C(=C/c2cccc(OCc3ccc(Br)cc3)c2)N=C2SCCCN12
InChIKey: WGRUZPUCMYXYQH-PDGQHHTCSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at recombinant human GPR55 expressed in CHO cells assessed as increase in beta-arrestin recruitment incubated for 60 mins measured for 1 sec by luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.34, ALogP 4.7, HBA 4, HBD 0, PSA 41.9, QED 0.66
Compound (SMILES): CN1CCN(c2cccc3c2C[C@H](CN(C)[C@H]2CCCc4cccnc42)NC3)CC1
InChIKey: VQKPLQVBEMYPHE-QPPBQGQZSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Agonist activity at CXCR4 in human CCRF-CEM cells assessed as induction of calcium release incubated for 25 mins by calcium flux assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.59, ALogP 2.86, HBA 5, HBD 1, PSA 34.64, QED 0.85
Compound (SMILES): N/C(=N\S(=O)(=O)c1ccccc1SCc1ccccc1)NNc1nc(Cl)nc(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: FCWLVTVJPMJSLM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 46.9 nM (pChEMBL 7.329999923706055)
Descriptors: MW 634.17, ALogP 2.7, HBA 10, HBD 5, PSA 207.44, QED 0.07
Compound (SMILES): Cc1[nH]c2c(N3CCC(N)(C(N)=O)CC3)c(C#N)c(C(F)(F)F)nc2c1Cl
InChIKey: SJDLSGMOAPOMGA-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUM9
Assay: Inhibition of human Pit-1 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 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 400.79, ALogP 2.2, HBA 5, HBD 3, PSA 124.82, QED 0.71
Compound (SMILES): NCc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccc(NS(=O)(=O)c5ccc(Cl)s5)cc4)nc3c2)cc1
InChIKey: DJQGHSUYOXRRKE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 575.09, ALogP 5.27, HBA 8, HBD 3, PSA 144.39, QED 0.23
Compound (SMILES): FC1(F)CCC(CN(C[C@H]2Cc3c(cccc3N3CCNCC3)CN2)[C@H]2CCCc3cccnc32)CC1
InChIKey: BOKACOBDBAIIFX-NAKRPHOHSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Agonist activity at CXCR4 in human CCRF-CEM cells assessed as induction of calcium release incubated for 25 mins by calcium flux assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 509.69, ALogP 4.71, HBA 5, HBD 2, PSA 43.43, QED 0.59
Compound (SMILES): COc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)nc2)c(F)cn1.[Na+]
InChIKey: NVHIVSPHWIVTQD-BMUDFBNSSA-M
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 60 mins in presence of 100% human serum by HTRF assay
Measurement: EC50 = 1031 nM (pChEMBL 5.989999771118164)
Descriptors: MW 462.52, ALogP 5.57, HBA 5, HBD 1, PSA 81.54, QED 0.49
Compound (SMILES): Cc1nn(Cc2ccccc2)c2c1c(=O)oc1ccccc12
InChIKey: UWMNUEZEGPCCCJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 731.9 nM (pChEMBL 6.139999866485596)
Descriptors: MW 290.32, ALogP 3.5, HBA 4, HBD 0, PSA 48.03, QED 0.53
Compound (SMILES): O=C(c1nn2c(c1-c1cc(F)c(Cl)cc1F)OCCC2)N1CCC1
InChIKey: LTQPXIUEDFTWNR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full length human PDE4B1
Measurement: IC50 = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 353.76, ALogP 3.11, HBA 4, HBD 0, PSA 47.36, QED 0.78
Compound (SMILES): O=C1/C(=C/c2cccc(OCCCCCCOc3ccc(Cl)cc3)c2)N=C2SCCCN12
InChIKey: GUVYPTUVBVOIOM-NKFKGCMQSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at recombinant human GPR55 expressed in CHO cells assessed as increase in beta-arrestin recruitment incubated for 60 mins measured for 1 sec by luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.02, ALogP 6.03, HBA 5, HBD 0, PSA 51.13, QED 0.31
Compound (SMILES): COc1cc(-n2cc(CN3CCC(C)CC3)nn2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: YGYGMNYVMRIARK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST-tagged EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system using peptide substrate after 1 hr by mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 611.17, ALogP 5.62, HBA 11, HBD 2, PSA 127.16, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)o1)C(=O)NCCN
InChIKey: BKFQDASOGHAZSH-QFIPXVFZSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 expressed in mouse NS0 cells using Knight substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 509.63, ALogP 2.64, HBA 7, HBD 4, PSA 143.11, QED 0.24
Compound (SMILES): CC[C@H](N)C(=O)Nc1nc(C)c(-c2cnc(Cl)c(NS(=O)(=O)c3ccccc3)c2)s1
InChIKey: HALBCWFZUWLZIA-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2: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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 465.99, ALogP 3.64, HBA 7, HBD 3, PSA 127.07, QED 0.46
Compound (SMILES): CCS(=O)(=O)c1ccc(C(NC(C)=O)C(=O)Nc2cc(-c3cc(C#N)cc(F)c3OC)cs2)cc1
InChIKey: YOJMBDUWFJVSKK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Agonist activity at His6-tcs-human RORalpha LBD assessed as stimulation of biotinylated PGC1alpha (130 to 154 residues) peptide recruitment incubated for 1 hr by HTRF-FRET assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 515.59, ALogP 4.04, HBA 7, HBD 2, PSA 125.36, QED 0.47
Compound (SMILES): O=S1(=O)c2ccc(Oc3cc(F)cc(F)c3)c(C(F)F)c2C(O)C1(F)F
InChIKey: FBBOQBWKDLBPEF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: ELISA Assay: About 7500 of 786-O 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, 6.7, 2.2, 0.74, 0.25, 0.082, 0.027, 0.009, 0.003, 0.001, 0. Each concentration had duplicated wells. About twenty hours later, the growth medium was removed by suction and each well was supplied with 180 μL of growth medium. About 20 μl freshly-made 10× compound stocks were added to each well. About twenty four hours later, cell culture medium was removed for the determination of VEGF 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 about 50 μL of Celltiter Glo reagent into each well and shaking the plate for 8 minutes at 550 rpm (Thermomixer R, Eppendorf). The luminescence signals were read in a plate reader (3 second delay, 0.5 second/well integration time, Synergy 2 multi Detection Microplate reader) immediately.
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 398.28, ALogP 4.11, HBA 4, HBD 1, PSA 63.6, QED 0.79
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3-c3cccc(NS(C)(=O)=O)c3)n(-c3ccccc3)c(=O)c12
InChIKey: LCVQUFNGYSNDJN-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human N-terminal His6-tagged full length p110gamma using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 530.61, ALogP 3.38, HBA 10, HBD 3, PSA 149.3, QED 0.29
Compound (SMILES): Cc1nc(NC(=O)[C@@H](N)C(C)C)sc1-c1cnc(Cl)c(NS(=O)(=O)c2cccc(Cl)c2)c1
InChIKey: KHMOZFRBDKRVPL-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2: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 = 10 nM (pChEMBL 8)
Descriptors: MW 514.46, ALogP 4.54, HBA 7, HBD 3, PSA 127.07, QED 0.4
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](NC(=O)c2cccnc2)CC[C@H]3[C@H]1C5
InChIKey: FRBIHCJATSYNBN-NXASZBTQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at mouse MOR expressed in CHO cell membranes assessed as induction of [35S]GTPgammaS binding after 90 mins by scintillation spectroscopy
Measurement: EC50 = 7.98 nM (pChEMBL 8.100000381469727)
Descriptors: MW 391.47, ALogP 2.25, HBA 5, HBD 2, PSA 74.69, QED 0.82
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCC(=O)O)c(Cl)cc1Cl
InChIKey: AZHHAHHRNOQVSO-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 355.2, ALogP 1.24, HBA 4, HBD 3, PSA 126.56, QED 0.66
Compound (SMILES): Cc1cc(Cl)ccc1-c1c(C(=O)N2CCC2)nn2c1OCCC2
InChIKey: BLUWLSQGJDRYLP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full length human PDE4B1
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 331.8, ALogP 3.14, HBA 4, HBD 0, PSA 47.36, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCNC[C@H]2Cc2ccccc2)cc1
InChIKey: GRIQMCZUTORETQ-MRXNPFEDSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 359.45, ALogP 0.99, HBA 4, HBD 2, PSA 92.5, QED 0.85
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2c(F)cc(CN3CCN(C(C)C)CC3)cc2F)c1
InChIKey: QFCLMLFVMQVPLZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-tagged PI3Kalpha 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 602.71, ALogP 3.59, HBA 9, HBD 1, PSA 100.13, QED 0.39
Compound (SMILES): CCC(CC)Nc1nc(Nc2cc(N3C[C@@H]4C[C@H]3CN4C)cnc2F)ncc1C
InChIKey: LNYVHFPZLPUCOL-IRXDYDNUSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human NCI-H1975 cells assessed as reduction in STAT3 phosphorylation after 1 hr by ELISA
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 399.52, ALogP 3.56, HBA 7, HBD 2, PSA 69.21, QED 0.69
Compound (SMILES): O=C(O)C(F)(F)F.O=C1CC[C@@]2(C=CNC3=C2C2=NCCc4c[nH]c(c42)C3=O)C=C1Br
InChIKey: PYPXMVIZEKXZPO-GMUIIQOCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible competitive inhibition of human AChE using acetylthiocholine iodide as substrate measured over 5 mins by Dixon plot analysis
Measurement: Ki = 56200 nM (pChEMBL 4.25)
Descriptors: MW 384.23, ALogP 2.56, HBA 4, HBD 2, PSA 74.32, QED 0.72
Compound (SMILES): N#CCO[C@H](C(=O)O)[C@@H](N)C(=O)O
InChIKey: GJJKATZBLBTZJD-DMTCNVIQSA-N
Target: Excitatory amino acid transporter 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35921
Assay: Inhibition of rat EAAT4 expressed in tsA201 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 188.14, ALogP -1.61, HBA 5, HBD 3, PSA 133.64, QED 0.47
Compound (SMILES): [3H]C(CN(Cc1ccc(CC(=O)O)cc1)C(=O)c1cc(OC)c(C)c(OC)c1)C([3H])c1ccccc1
InChIKey: WGABOZPQOOZAOI-CFVHTYOOSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Binding affinity to recombinant human LPA1 expressed in CHO cell membranes measured after 4 hrs by scintillation counting method
Measurement: Kd = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 461.56, ALogP 4.91, HBA 4, HBD 1, PSA 76.07, QED 0.44
Compound (SMILES): COc1cc(F)c(-c2c(C)nn3c(C(F)(F)F)cc(C)nc23)c(F)c1
InChIKey: BMRIPGPHKZAYRU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 15 mins followed by NADPH addition measured after 8 mins by LC-MS/MS analysis
Measurement: IC50 = 8670 nM (pChEMBL 5.059999942779541)
Descriptors: MW 357.28, ALogP 4.32, HBA 4, HBD 0, PSA 39.42, QED 0.64
Compound (SMILES): Cl.Cl.NCc1ccc(-c2cnccc2-c2ccco2)s1
InChIKey: LMYDMIZXQHWMQE-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 256.33, ALogP 3.53, HBA 4, HBD 1, PSA 52.05, QED 0.78
Compound (SMILES): COc1cc(-c2c[nH]c3ncnc(N[C@@H](C)c4nn5ccc(C)c5c(=O)n4-c4ccccc4)c23)ccc1O
InChIKey: RXZWDJAMFHLGND-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human N-terminal His6-tagged full length p110gamma using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 507.55, ALogP 4.62, HBA 9, HBD 3, PSA 122.36, QED 0.3
Compound (SMILES): CCn1c(=O)/c(=C2\Sc3cc(Br)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccc(C(F)(F)F)o1.[Cl-]
InChIKey: MOPPDJNWKMVDHQ-QPNALZDCSA-M
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Binding affinity to human HSC70 T222A mutant after 2 hrs by fluorescence shift assay
Measurement: Kd = 8250 nM (pChEMBL 5.079999923706055)
Descriptors: MW 601.52, ALogP 4.84, HBA 7, HBD 0, PSA 42.26, QED 0.31
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CN2C(=O)NC(C)(c3ccccc3)C2=O)CC1.Cl
InChIKey: NOYSZLSEXTUJPR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cell membranes after 1 hr by Microbeta scintillation counting method
Measurement: Ki = 1033 nM (pChEMBL 5.989999771118164)
Descriptors: MW 438.53, ALogP 1.65, HBA 6, HBD 2, PSA 85.35, QED 0.64
Compound (SMILES): CC(C)=C[C@H]1Oc2cc(O)ccc2-c2oc3c4c(cc(O)c3c(=O)c21)OC(C)(C)C=C4
InChIKey: GDQXJMLXEYSICD-LJQANCHMSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A3 catalytic domain (222 to 904 residues) expressed in Escherichia coli strain BL21 using [3H]cAMP as substrate after 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 418.45, ALogP 5.46, HBA 6, HBD 2, PSA 89.13, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N1Cc2cc(O)ccc2C[C@H]1C(=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: LAXNUUZESMQNGO-QVWIHFFISA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Displacement of [3H]-NMU-8 from human NMUR2 expressed in HEK293 cell membranes after 3 hrs by microscintillation counting
Measurement: IC50 = 330.8 nM (pChEMBL 6.480000019073486)
Descriptors: MW 1181.37
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccccc2)[C@@H](O)[C@H]1O
InChIKey: WWOOWAHTEXIWBO-QFRSUPTLSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in human MCF7 cells assessed as reduction in SmBB'-Rme2s levels after 48 hrs by Western blot analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 342.36, ALogP 0.37, HBA 8, HBD 4, PSA 126.65, QED 0.54
Compound (SMILES): C=C1CC[C@H]2[C@@](C)(CCC(=O)[C@@]2(C)CO[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(C)=O
InChIKey: SCPKTCVWVMYYAV-DQVLGKLOSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFNgamma-stimulated STAT3 activation in human HeLa cells incubated with IFNgamma for 16 hrs followed by compound addition measured after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 4430 nM (pChEMBL 5.349999904632568)
Descriptors: MW 504.74
Compound (SMILES): COC(=O)Cc1c(C)c2ccc(OCC(=O)c3ccccc3)cc2oc1=O
InChIKey: DTBRXBWCRWFKIC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human carbonic anhydrase 12 by stopped flow CO2 hydration method
Measurement: Ki = 72.5 nM (pChEMBL 7.139999866485596)
Descriptors: MW 366.37, ALogP 3.08, HBA 6, HBD 0, PSA 82.81, QED 0.38
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(NC(C)=O)cc2)[C@H]1NC(C)=O
InChIKey: LKCQZWPCJQMSBJ-BHDDXSALSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Chicken/Hebei/LZF/2014(H5N2)) 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 = 31.73 nM (pChEMBL 7.5)
Descriptors: MW 431.53, ALogP 2.6, HBA 5, HBD 4, PSA 116.76, QED 0.45
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc2c(c1)N(C(=O)CN1CCOCC1)CC2)c1ccccc1
InChIKey: FGFZBTQWDLZHSI-ZIADKAODSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGFR in mouse NIH/3T3 cells assessed as reduction in recombinant human PDGF-BB-induced cell proliferation after 42 hrs by cell titer 96 aqueous one solution based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 538.6, ALogP 3.63, HBA 7, HBD 2, PSA 100.21, QED 0.37
Compound (SMILES): Cc1nnn2c1-c1ccc(-c3ccc(N)nc3)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: PUTQASIWNBKTDJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His-tagged Brd4 bromodomain 1 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 402.89, ALogP 4.7, HBA 6, HBD 1, PSA 72.86, QED 0.53
Compound (SMILES): Cc1[nH]c2c(N3CCC4(CCN(C)C4=O)CC3)c(C#N)c(C(F)(F)F)nc2c1Cl
InChIKey: KJBUIRNAMPCKPL-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUM9
Assay: Inhibition of human Pit-1 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 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 425.84, ALogP 3.86, HBA 4, HBD 1, PSA 76.02, QED 0.75
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)cc2[nH]ncc12)C1CC1
InChIKey: LGTKGILKEJZNRH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate pretreated for 15 mins followed by substrate addition measured after 1 hr
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 277.33, ALogP 3.58, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): CN1CCC[C@H]1CC(=O)N[C@H]1c2ccccc2C[C@@H]1NC(=O)c1ccc2c(ccn2C)c1
InChIKey: OSIIUGZHTBWPNO-XTJBDQBJSA-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 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 430.55, ALogP 3.17, HBA 4, HBD 2, PSA 66.37, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)CNC(=O)c2cc(C(C)C)c(O)cc2O)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: GEYQHFAVEHANKQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK T1151M mutant (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 683.19, ALogP 5.71, HBA 11, HBD 6, PSA 191.87, QED 0.11
Compound (SMILES): CN[C@@H](C)C(=O)N(C)[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCOCCOCCNC(=O)C3CCN(c4ncc(C(=O)Nc5ccc(OC(F)(F)Cl)cc5)cc4-c4ccn[nH]4)C3)c2)cs1)C1CCCCC1
InChIKey: FYLZMKXSUQIMJR-GONJBJSBSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of recombinant human His-tagged XIAP (Asn252 to Thr356 residues) expressed in Escherichia coli by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1103.69
Compound (SMILES): CC[C@H](C)[C@@H](OC(=O)/C=C/c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
InChIKey: BLBGDRJUWRFEDQ-VSERBBSRSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Antagonist activity at human TACR2 expressed in CHOK1 cells assessed as substance P-induced beta-arrestin recruitment pre-incubated for 30 mins before substance P stimulation for 90 or 180 mins by chemiluminescence method
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 887.09, ALogP 3.38, HBA 10, HBD 2, PSA 192.04, QED 0.15
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(NCc2ccccc2)cc1Cl
InChIKey: JHJVKSXZTYMHHX-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 6 (21 to 290 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 6670 nM (pChEMBL 5.179999828338623)
Descriptors: MW 383.86, ALogP 1.32, HBA 5, HBD 4, PSA 121.52, QED 0.57
Compound (SMILES): Nc1oncc1-n1cccn1
InChIKey: UOPYLFSGKRCYBY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 150.14, ALogP 0.44, HBA 5, HBD 1, PSA 69.87, QED 0.64
Compound (SMILES): O=S1(=O)c2ccc(Oc3cc(F)cc(Cl)c3)c(Cl)c2C(O)C1(F)F
InChIKey: SPOHUQUKAIBKHQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: ELISA Assay: About 7500 of 786-O 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, 6.7, 2.2, 0.74, 0.25, 0.082, 0.027, 0.009, 0.003, 0.001, 0. Each concentration had duplicated wells. About twenty hours later, the growth medium was removed by suction and each well was supplied with 180 μL of growth medium. About 20 μl freshly-made 10× compound stocks were added to each well. About twenty four hours later, cell culture medium was removed for the determination of VEGF 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 about 50 μL of Celltiter Glo reagent into each well and shaking the plate for 8 minutes at 550 rpm (Thermomixer R, Eppendorf). The luminescence signals were read in a plate reader (3 second delay, 0.5 second/well integration time, Synergy 2 multi Detection Microplate reader) immediately.
Measurement: EC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 399.17, ALogP 4.34, HBA 4, HBD 1, PSA 63.6, QED 0.82
Compound (SMILES): COc1ccccc1CNc1nc(N)c2nc(-c3ccc(C)o3)sc2n1
InChIKey: IAFSTXHYDXRWLE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes measured after 90 mins by scintillation counting method
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 367.43, ALogP 3.86, HBA 8, HBD 2, PSA 99.09, QED 0.55
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(Br)cc1Br
InChIKey: FASQQHIRLIBRPZ-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 = 5880 nM (pChEMBL 5.230000019073486)
Descriptors: MW 402.06, ALogP 0.58, HBA 4, HBD 3, PSA 109.49, QED 0.68
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O
InChIKey: ZDUXQRUQCLUZNW-NRPBRGEBSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 by isothermal titration calorimetric assay
Measurement: Kd = 56 nM (pChEMBL 7.25)
Descriptors: MW 1187.27
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C(\CS(=O)(=O)c2ccccc2)c2ccc(F)cc2)cc1
InChIKey: LNDYVWRCUDDLKD-HIXSDJFHSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 447.51, ALogP 2.76, HBA 6, HBD 2, PSA 118.69, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)c2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)cc1
InChIKey: UBSAHHSNQXOAAL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 342.38, ALogP 1.45, HBA 6, HBD 1, PSA 107.94, QED 0.72
Compound (SMILES): N#Cc1cnc(Nc2cc(NC[C@H]3CNCCO3)c(C(F)(F)F)cn2)cn1
InChIKey: YBYYWUUUGCNAHQ-LLVKDONJSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Selectivity interaction (Kinase panel (Dundee, Z’-Lyte assay)) EUB0000636a CHEK1
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 379.35, ALogP 1.91, HBA 8, HBD 3, PSA 107.78, QED 0.72
Compound (SMILES): CC1(C)CC(=O)c2cnn(-c3ccc(S(N)(=O)=O)cc3)c2C1
InChIKey: APKGRKWJHXMFDQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 319.39, ALogP 1.67, HBA 5, HBD 1, PSA 95.05, QED 0.91
Compound (SMILES): Nc1ncnc2c1ncn2CCOc1ccc(S(N)(=O)=O)cc1
InChIKey: KXIIKQPJHPLBCN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 334.36, ALogP 0.13, HBA 8, HBD 2, PSA 139.01, QED 0.68
Compound (SMILES): CCOc1ccc(C(=O)Nc2cc(OC(F)(F)F)ccc2-n2cncn2)cc1OC
InChIKey: YVBPGGPLSRCXIM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Negative allosteric modulation of mGlu7 (unknown origin) in cells expressing G protein-regulated inwardly rectifying potassium channels (GIRKs) assessed as inhibition of L-AP4-induced response measured by thallium flux assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 422.36, ALogP 3.83, HBA 7, HBD 1, PSA 87.5, QED 0.62
Compound (SMILES): Cc1cc(-c2cnc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4C(C)C)n3)nc2)ccc1F
InChIKey: JDCYIMQAIKEACU-HNAYVOBHSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate by LC-MS/MS analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 436.49, ALogP 4.54, HBA 7, HBD 1, PSA 93.13, QED 0.61
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(=O)oc1ccc(N)cc12
InChIKey: MCSUFGUIDOKZFM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 291.31, ALogP 3.02, HBA 5, HBD 1, PSA 74.05, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1Cc2cc(O)ccc2C[C@H]1C(=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: UTRHZMRDLHYEOY-YTAGXALCSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Displacement of [3H]-NMU-8 from human NMUR2 expressed in HEK293 cell membranes after 3 hrs by microscintillation counting
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 1139.33
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4scc(C)c4c(=O)[nH]3)c(F)c2)o1)C(C)C
InChIKey: GWENBFLYSOPNKF-FQEVSTJZSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP14 expressed in Escherichia coli 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 528.63, ALogP 4.48, HBA 7, 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)NCCN
InChIKey: BKFQDASOGHAZSH-JOCHJYFZSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 expressed in mouse NS0 cells using Knight substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 509.63, ALogP 2.64, HBA 7, HBD 4, PSA 143.11, QED 0.24
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)cc2)c1
InChIKey: OMJVGJZYPBGJNW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-tagged PI3Kalpha 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 566.73, ALogP 3.32, HBA 9, HBD 1, PSA 100.13, QED 0.42
Compound (SMILES): O=C(N[C@H](CO)C(F)(F)F)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21
InChIKey: OEYJHFKEPKPMGP-OYNCUSHFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at recombinant rat CB1 receptor expressed in HEK293 cells assessed as increase in beta arrestin recruitment measured after 2 to 3 hrs by PathHunter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.3, ALogP 0.21, HBA 6, HBD 2, PSA 106.98, QED 0.59
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-GDWZEYGFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in HEK293 assessed as inhibition forskolin-induced cAMP accumulation after 15 mins by EIA
Measurement: IC50 = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 626.67, ALogP 1.03, HBA 8, HBD 6, PSA 209.94, QED 0.13
Compound (SMILES): CC[C@@H](C)Nc1nc(Nc2cc(N3C[C@@H]4C[C@H]3CN4C)cnc2F)ncc1C
InChIKey: UPSHDXGMMFOWPL-KBMXLJTQSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human NCI-H1975 cells assessed as reduction in STAT3 phosphorylation after 1 hr by ELISA
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 385.49, ALogP 3.17, HBA 7, HBD 2, PSA 69.21, QED 0.74
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCNCC3)cc2F)c1
InChIKey: XBSIIDIDKAVUEV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-tagged PI3Kalpha 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 542.64, ALogP 2.33, HBA 9, HBD 2, PSA 108.92, QED 0.44
Compound (SMILES): CC(C)c1nc2c(N3CCNCC3)ccnc2n1Cc1cccc(F)c1
InChIKey: PPGFYYASBMMZHO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from human 5HT2AR expressed in CHO-K1 cell membranes after 1.5 hrs by microbeta counting method
Measurement: Ki = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 353.44, ALogP 3.15, HBA 5, HBD 1, PSA 45.98, QED 0.78
Compound (SMILES): Cc1nc(NC(=O)[C@@H](C)N)sc1-c1cncc(NS(=O)(=O)c2ccccc2)c1
InChIKey: BLLWLBULZYSIAH-LLVKDONJSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2: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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 417.52, ALogP 2.6, HBA 7, HBD 3, PSA 127.07, QED 0.57
Compound (SMILES): COc1nccnc1NS(=O)(=O)c1cccc(Cl)c1Cl
InChIKey: FLSMVCMSUNISFK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Mus musculus
UniProt: P51680
Assay: Antagonist activity at mouse CCR4
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 334.18, ALogP 2.59, HBA 5, HBD 1, PSA 81.18, QED 0.93
Compound (SMILES): CCN(C[C@H]1Cc2c(cccc2N2CCNCC2)CN1)[C@H]1CCCc2cccnc21
InChIKey: SIXBBSBNDNEWTQ-QPPBQGQZSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Agonist activity at CXCR4 in human CCRF-CEM cells assessed as induction of calcium release incubated for 25 mins by calcium flux assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.59, ALogP 2.91, HBA 5, HBD 2, PSA 43.43, QED 0.8
Compound (SMILES): O=C1N=C2SCCN2/C1=C\c1cccc(OCc2ccc(Cl)cc2)c1
InChIKey: BURFSVIWOYGDGT-BOPFTXTBSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at recombinant human GPR55 expressed in CHO cells assessed as increase in beta-arrestin recruitment incubated for 60 mins measured for 1 sec by luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.86, ALogP 4.2, HBA 4, HBD 0, PSA 41.9, QED 0.76
Compound (SMILES): Cl.Cl.NCc1ccc(-c2cnccc2-c2ccoc2)o1
InChIKey: MJCBCFDXXBMZFR-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 240.26, ALogP 3.06, HBA 4, HBD 1, PSA 65.19, QED 0.76
Compound (SMILES): CCOc1c(C(C)=O)c(=O)oc2ccc(Br)cc12
InChIKey: JYTPYPVDGOQWIR-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 311.13, ALogP 3.16, HBA 4, HBD 0, PSA 56.51, QED 0.65
Compound (SMILES): Cc1ccc(-c2cc(=O)oc3c(C)c(O)ccc23)cc1
InChIKey: VUSARXMUSKXGAT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 44.9 nM (pChEMBL 7.349999904632568)
Descriptors: MW 266.3, ALogP 3.78, HBA 3, HBD 1, PSA 50.44, QED 0.68
Compound (SMILES): C#CCN(CC)CCc1cn(-c2cc(NC(=S)NCC)ncn2)cn1
InChIKey: LEJISGXPJIZFIG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using benzylamine as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Amplex red reagent based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 357.49, ALogP 1.47, HBA 6, HBD 2, PSA 70.9, QED 0.55
Compound (SMILES): COc1ccc(-c2nc3c(NC4CCCC4)ncnc3n2C)cc1
InChIKey: AREAFDXDOTXHCT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor transfected in CHO cell membranes after 3 hrs by microbeta scintillation counting analysis
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 323.4, ALogP 3.39, HBA 6, HBD 1, PSA 64.86, QED 0.8
Compound (SMILES): CC(=O)OC[C@]1(C)C(=O)CC[C@@]2(C)[C@H](C/C=C3/C(=O)OC[C@H]3O[Si](C)(C)C(C)(C)C)[C@]3(CC[C@@H]21)CO3
InChIKey: KHPKUNRFOODLLZ-HGYQLGRQSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFNgamma-stimulated STAT3 activation in human HeLa cells incubated with IFNgamma for 16 hrs followed by compound addition measured after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 8340 nM (pChEMBL 5.079999923706055)
Descriptors: MW 520.74
Compound (SMILES): COc1cc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CCC4=C32)ccc1N(C)C
InChIKey: FPEFUKDBZOEPMQ-XIAJYCBGSA-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 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 501.71, ALogP 6.44, HBA 4, HBD 1, PSA 49.77, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N(CC(=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)Cc1ccccc1
InChIKey: KVVRGCGVYBQADJ-NKUVHBIJSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Displacement of [3H]-NMU-8 from human NMUR2 expressed in HEK293 cell membranes after 3 hrs by microscintillation counting
Measurement: IC50 = 1403 nM (pChEMBL 5.849999904632568)
Descriptors: MW 1111.32
Compound (SMILES): Cn1ncc2c1Nc1ccccc1N(C(=O)CCc1ccc(N3CCN(Cc4cc(O)cc(O)c4)CC3)cc1)C2
InChIKey: FLIMQEFVMJHVIW-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a receptor expressed in HEK293 cells assessed as induction of IP1 accumulation after 1 hr by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.65, ALogP 4.38, HBA 8, HBD 3, PSA 97.1, QED 0.34
Compound (SMILES): COc1cc(CN2CCN(c3ccc(CCC(=O)N4Cc5cnn(C)c5Nc5ccccc54)cc3)CC2)cc(OC)c1
InChIKey: JEEPTLVRHQZJFJ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a receptor expressed in HEK293 cells assessed as induction of IP1 accumulation after 1 hr by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 566.71, ALogP 4.98, HBA 8, HBD 1, PSA 75.1, QED 0.32
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCN(CC(=O)NCC(=O)Nc3ccc(OC)c(Nc4ncc(Cl)c(Nc5ccccc5S(=O)(=O)C(C)C)n4)c3)CC2)cc1
InChIKey: LEOMYZQGJDWCFQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK G1202R mutant (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 1009.59
Compound (SMILES): C/C(CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21)=C(/F)CN
InChIKey: MLQQKXMYXPIYTH-XXGJDRSASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using BFC as substrate
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 394.54, ALogP 3.68, HBA 4, HBD 2, PSA 54.18, QED 0.78
Compound (SMILES): Cn1cc(/C=C2\CC(CO)(COC(=O)C(C)(C)C)OC2=O)c2ccccc21
InChIKey: NMSQMKXWQOPPRS-NTEUORMPSA-N
Target: RAS guanyl-releasing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95267
Assay: Activation of GFP-tagged RasGRP1 (unknown origin) expressed in HEK293 cells after 30 mins by immunoblot method
Measurement: EC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 371.43, ALogP 2.83, HBA 6, HBD 1, PSA 77.76, QED 0.66
Compound (SMILES): COc1ccc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3CCC2)cc1F
InChIKey: JOGVMWOWLWIYFR-SANMLTNESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at recombinant human His6-tagged ERalpha LBD (298 to 554 residues) expressed in Escherichia coli assessed as inhibition of estradiol-induced fluorescein-labeled PGC1alpha coactivator peptide binding after overnight incubation by Lantascreen TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 505.61, ALogP 6.65, HBA 4, HBD 1, PSA 41.93, QED 0.37
Compound (SMILES): O[C@H]1Cc2ccccc2C2(CCC(N3CCN(C4CCCCC4)CC3)CC2)O1
InChIKey: FLCVJBOJFYGFGM-UMBAGBCYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from KOR in guinea pig brain membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 781 nM (pChEMBL 6.110000133514404)
Descriptors: MW 384.56, ALogP 3.67, HBA 4, HBD 1, PSA 35.94, QED 0.84
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C(C)(C)C
InChIKey: QVKJHTQSZHYYSV-OAQYLSRUSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 expressed in mouse NS0 cells using Knight substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 512.61, ALogP 3.84, HBA 6, HBD 3, PSA 117.09, QED 0.33
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccc(NS(=O)(=O)c4ccc(Cl)s4)cc3)nc2c1)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: LOEWNDAVRYXODI-UHFFFAOYSA-N
Target: Thiosulfate sulfurtransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16762
Assay: Inhibition of refolded rhodanese (unknown origin) preincubated with Escherichia coli GroEL/GroES for 60 mins by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 648.49, ALogP 7.48, HBA 7, HBD 2, PSA 118.37, QED 0.19