lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.NC[C@H](NC(=O)c1cncc(-c2ccccc2Cl)c1)c1ccccc1
InChIKey: YWFGAQASBULQDS-FYZYNONXSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity using pBR322 as substrate incubated for 30 mins measured by gel-based assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 351.84, ALogP 3.83, HBA 3, HBD 2, PSA 68.01, QED 0.73
Compound (SMILES): CN(C)CCNC(=O)c1cncc(-c2cn([C@@H]3CN[C@H](C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)C3)nn2)c1
InChIKey: OIMJFVHFGBCRHO-PXNSSMCTSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 550.97, ALogP 2.85, HBA 8, HBD 3, PSA 117.07, QED 0.39
Compound (SMILES): c1ccc(-c2nc(Cc3c[nH]c4ccccc34)nnc2-c2cccnn2)cc1
InChIKey: UFCAUXDEFWSHNV-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 364.41, ALogP 4.07, HBA 5, HBD 1, PSA 80.24, QED 0.52
Compound (SMILES): Cl.NC[C@H](NC(=O)c1cccc(-c2cccc(Cl)c2)c1)c1ccccc1
InChIKey: FPAVPXVWPRKTFW-BDQAORGHSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity using pBR322 as substrate incubated for 30 mins measured by gel-based assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 350.85, ALogP 4.44, HBA 2, HBD 2, PSA 55.12, QED 0.71
Compound (SMILES): CC[C@@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCN(c5ncc(C(=O)NO)cn5)CC4)nc3)cc21
InChIKey: QTTOOGKEYKXSNK-XMMPIXPASA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 30 mins by multimode microplate reader analysis
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 663.78, ALogP 4.45, HBA 10, HBD 4, PSA 161.37, QED 0.13
Compound (SMILES): CCN(CC)CCNC(=O)CC(CC(=O)NC1Cc2ccccc2C1)c1ccc(Cl)cc1
InChIKey: IYAXDMJQDRLURS-UHFFFAOYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of SAH hydrolase (unknown origin)
Measurement: IC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 456.03, ALogP 3.95, HBA 3, HBD 2, PSA 61.44, QED 0.54
Compound (SMILES): Cc1cccc2c(=O)[nH]c(CSc3ccncc3)nc12
InChIKey: SLMCMRWSQKTOEX-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of PARP14 (unknown origin) by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 283.36, ALogP 2.92, HBA 4, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): CC1CC(NS(C)(=O)=O)C2COC3CCC(CC3)c3nc(c(F)cc3F)OCCOC(=O)N12
InChIKey: AHDQPITWFVUJKR-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHO cells incubated for 2 hrs by IP-one detection reagent based fluorescence assay
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 489.54, ALogP 2.31, HBA 7, HBD 1, PSA 107.06, QED 0.68
Compound (SMILES): COc1ccc(-c2ccc3[nH]c(=O)c4nnn(-c5ccc(N6CCNCC6)cc5C(F)(F)F)c4c3c2)cn1
InChIKey: DSKIRPMITJNXBE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase RIO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BVS4
Assay: Binding affinity to wild-type human partial length RIOK2 (M1 to D313 residues) expressed in mammalian expression system assessed as dissociation constant by KINOMEscan assay
Measurement: Kd = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 521.5, ALogP 3.76, HBA 8, HBD 2, PSA 100.96, QED 0.37
Compound (SMILES): CCC(=O)N1CC[C@H](Oc2ncnc3sc(-c4cnc(OC)c(OC)c4)cc23)C1
InChIKey: WQJCWYBZZNTIJU-ZDUSSCGKSA-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 measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 414.49, ALogP 3.16, HBA 8, HBD 0, PSA 86.67, QED 0.61
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(N)=O)CSCc2cccc(n2)CSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]2CSCc3cccc(n3)CSC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(N)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC2=O)NC(=O)[C@H](C)NC1=O
InChIKey: UQYMNOHSWSJTHE-BQPYSTBTSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of C-terminal poly-His-tagged human recombinant KLK7 (30 to 253 residues) transfected in CHO cells assessed as inhibition constant using KHLY-pNA as fluorogenic substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 2093.47
Compound (SMILES): CCn1cc(NC(=O)OCc2cc(Cl)cc(Cl)c2)c2cc(-c3nc(CN4CCN(C)CC4)cs3)ccc21
InChIKey: RTQYNZJFFAXKIM-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition measured every 1 min for 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 558.54, ALogP 6.59, HBA 7, HBD 1, PSA 62.63, QED 0.28
Compound (SMILES): N[C@H]1CC[C@H](CNC2CC2c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)CC1
InChIKey: UQTJJAFBRJMIQI-HCGXYVQGSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal His/GST-tagged human LSD1 (172 to 852 residues) expressed in expressed in baculovirus infected insect cells using biotinylated H3K4Me2 peptide as substrate by TR-FRET assay
Measurement: IC50 = 68150 nM (pChEMBL 4.170000076293945)
Descriptors: MW 425.6, ALogP 3.4, HBA 4, HBD 2, PSA 75.43, QED 0.74
Compound (SMILES): O=C(NCC1CCN(Cc2cc(F)cc(F)c2)CC1)c1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12
InChIKey: ORFIEOPINFOSKQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 5040 nM (pChEMBL 5.300000190734863)
Descriptors: MW 517.58, ALogP 4.98, HBA 4, HBD 3, PSA 90.12, QED 0.32
Compound (SMILES): CCN([C@H]1CC[C@H](C(=O)O)CC1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)nc2C(=O)Nc2ccc(CCc3ccc(C(=O)NS(=O)(=O)NC)cc3)cc2)c1
InChIKey: USSUYGMMOBQOMZ-NZLVZKABSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b stably expressed in CHO-K1 cells assessed as reduction in H2[33P]O4 uptake incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 874.05, ALogP 5.21, HBA 10, HBD 5, PSA 224.28, QED 0.1
Compound (SMILES): O=C(O)c1ccc(OCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2cc[nH]c2)cc1F
InChIKey: WKGLEAWUJDYKCF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at His6-tagged PPARgamma LBD (unknown origin) assessed as N-terminal biotinylated PGC1a coactivator peptide recruitment in presence of rosiglitazone by TR-FRET assay
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 480.8, ALogP 6.43, HBA 4, HBD 2, PSA 88.35, QED 0.31
Compound (SMILES): CCc1c(Cl)[nH]c2nc(C(=O)N(C)C)c(N)cc12
InChIKey: YCNOIBHFLJSKIV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) assessed as inhibition constant by Lanthascreen binding assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 266.73, ALogP 2.06, HBA 3, HBD 2, PSA 75.01, QED 0.87
Compound (SMILES): COc1cc(OC)c(NC(=O)Cn2c(=O)n(CC(=O)NCCOCCOCCO)c(=O)c3ccccc32)cc1Cl
InChIKey: BTYSUGIUDFZKOL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [32P]S1P from human recombinant S1PR2 incubated for 60 mins by competitive binding assay based scintillation counter
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 579.01, ALogP 0.61, HBA 11, HBD 3, PSA 159.35, QED 0.22
Compound (SMILES): COc1ccc2nc(-c3ccc(OC)c(OC)c3)cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c2c1
InChIKey: OWQHCSSMKKBWPH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 415.5 nM (pChEMBL 6.380000114440918)
Descriptors: MW 493.54, ALogP 3.83, HBA 7, HBD 2, PSA 129.84, QED 0.4
Compound (SMILES): Cc1cc(N)c(S(N)(=O)=O)cc1C(=O)Nc1ccc(F)c(Cl)c1
InChIKey: USRWLCMXAWUTJD-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HePAD38 cells assessed as inhibition of viral DNA replication measured after 96 hrs by qPCR analysis
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 357.79, ALogP 2.27, HBA 4, HBD 3, PSA 115.28, QED 0.73
Compound (SMILES): O=c1oc2cc(O)ccc2c2oc3ccc(O)c(CN4CCC(F)CC4)c3c12
InChIKey: LGQUGSNVIXYSKO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells Qpatch-clamp electrophysiology assay
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 383.38, ALogP 4.04, HBA 6, HBD 2, PSA 87.05, QED 0.51
Compound (SMILES): O=C1NC(=O)C(N2CCc3c(ncnc3Oc3c(F)cccc3C(F)(F)F)C2)=C1Cl
InChIKey: DMWAITNJZLJFHO-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 channel (unknown origin) expressed in HEK293 cells assessed as inhibition of EA-evoked Ca2+ entry by measuring reduction in intracellular Ca2+ level by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 442.76, ALogP 2.89, HBA 6, HBD 1, PSA 84.42, QED 0.58
Compound (SMILES): CN1CCN(S(=O)(=O)c2cccc(Nc3nc(NCc4ccccc4)c4nc[nH]c4n3)c2)CC1
InChIKey: ZHJGBHIEZLISAO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5 using [3H]cGMP as substrate incubated for 10 mins by liquid scintillation counter analysis
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 478.58, ALogP 2.64, HBA 8, HBD 3, PSA 119.14, QED 0.37
Compound (SMILES): CNS(=O)(=O)c1ccc(-c2nnc(Cc3c[nH]c4ccccc34)nc2-c2ccccc2)cc1
InChIKey: IQRSXDSMHBXSLZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 455.54, ALogP 4.19, HBA 5, HBD 2, PSA 100.63, QED 0.4
Compound (SMILES): NCCn1c(CCc2c[nH]c3ccccc23)nnc1Cc1ccc(Cl)c(Cl)c1
InChIKey: HIZFPOMEHYYPQJ-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST2A receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 414.34, ALogP 4.4, HBA 4, HBD 2, PSA 72.52, QED 0.47
Compound (SMILES): Oc1ccc2[nH]c3c(c2c1)CCNC3c1ccccc1F
InChIKey: OPFGUAHENJTYLI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 282.32, ALogP 3.25, HBA 2, HBD 3, PSA 48.05, QED 0.64
Compound (SMILES): O/N=C/Nc1ccc(N2CCOCC2)c(Cl)c1
InChIKey: ZTXADXBIGLLOFX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human kidney microsomes assessed as inhibition of 20-HETE formation using 7-benzyl-oxyquinoline as substrate in presence of arachidonic acid and NADPH by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 255.71, ALogP 2.01, HBA 4, HBD 2, PSA 57.09, QED 0.38
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@]4(C)CO)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: RKZWIZBLUWIFIU-MNMFQCECSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 425.57, ALogP 3.3, HBA 5, HBD 1, PSA 51.16, QED 0.78
Compound (SMILES): CCCC1NCCc2c1[nH]c1ccc(F)cc21.Cl
InChIKey: HQGVZJJQYNBEPI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 232.3, ALogP 3.29, HBA 1, HBD 2, PSA 27.82, QED 0.82
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3cccc(B(O)O)c3)[nH]c3ccc(Cl)cc23)c1
InChIKey: MYTFNSVNBUJDBU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation
Measurement: IC50 = 123.5 nM (pChEMBL 6.909999847412109)
Descriptors: MW 496.78
Compound (SMILES): N#Cc1ccc(-c2ccc3c(ccc(=O)n3CC(=O)N3CCCCC3)c2)cc1
InChIKey: LLWYUXKTNWTJAT-UHFFFAOYSA-N
Target: Sodium channel protein type 7 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q01118
Assay: Inhibition of recombinant human Nav 1.7 expressed in HEK293F cells incubated for 3 mins by FRET based membrane potential assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 371.44, ALogP 3.55, HBA 4, HBD 0, PSA 66.1, QED 0.71
Compound (SMILES): CC(C)N(CCCNC(=O)NC12CC3CC(CC(C3)C1)C2)C[C@H]1C[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
InChIKey: MATPVGFAWNEHHQ-KNWHSEMPSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human DOT1L by hotspot PMT activity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 539.73, ALogP 2.51, HBA 8, HBD 5, PSA 141.04, QED 0.31
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(=O)O)cc2O)cc1
InChIKey: KOSNFZOGQQNTRL-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of human recombinant ALKBH5 (66 to 292 residues) expressed in Escherichia coli BL21 (DE3) cells using FAM-labeled ssRNA (5'-CUCGAUACG(m^6A) UCCGGUCAAA-3') as substrate incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 282.28, ALogP 0.68, HBA 6, HBD 2, PSA 109.49, QED 0.86
Compound (SMILES): C=CC(=O)N1CCC(c2ccccc2)(c2nnn[nH]2)CC1
InChIKey: DDLXRXJBUKYUPA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: Inhibition of GST-tagged human MLL1 (1147 to 1203 residues) expressed in Escherichia coli BL21 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 283.34, ALogP 1.29, HBA 4, HBD 1, PSA 74.77, QED 0.86
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)C1CCC(=O)N1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CMVMLPDUAGUTOC-MOXRTSAFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1R expressed in HEK293 cells assessed as ERK1/2 phosphorylation incubated for 5 mins by AlphaScreen assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 2080.2
Compound (SMILES): CCCC1NCCc2c1[nH]c1ccc(Cl)cc21.Cl
InChIKey: UIXRFWDXENVAEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 248.76, ALogP 3.81, HBA 1, HBD 2, PSA 27.82, QED 0.83
Compound (SMILES): COc1ccc2cc(/C=N/NC3=NC(=O)CS3)ccc2c1
InChIKey: YLYBVTBKZUZJKE-LZYBPNLTSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 299.36, ALogP 2.4, HBA 5, HBD 1, PSA 63.05, QED 0.7
Compound (SMILES): CCCCN(CCc1c(-c2ccccc2OC(=O)N(C)C)[nH]c2ccccc12)CCC1CCCCCC1
InChIKey: HWNYUUQDHGAUON-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 1 to 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 503.73, ALogP 7.9, HBA 3, HBD 1, PSA 48.57, QED 0.27
Compound (SMILES): C=CCOc1nccc(C(F)(F)F)c1C(=O)N1CCC[C@@](Oc2csc(C(F)(F)F)c2)(C(=O)N2CCN(c3ccccc3OCCO)CC2)[C@H]1CCC
InChIKey: AYWUVWOQKUYLJK-MYVCOICNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as substrate in presence of NADPH
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 770.79, ALogP 6.69, HBA 9, HBD 1, PSA 104.67, QED 0.15
Compound (SMILES): N#Cc1cc(-c2cncc(-c3nc4c(F)cccc4[nH]3)c2N2CC[C@H](N)C2)ccc1F
InChIKey: OSPNXWNNUPHDTD-HNNXBMFYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 416.44, ALogP 3.98, HBA 5, HBD 2, PSA 94.62, QED 0.53
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCCN(C)Cc2cccc(OC(=O)N(C)C)c2)ccc1O
InChIKey: UAELRVBKGQGVOE-WYMLVPIESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AchE preincubated for 6 mins followed by substrate addition and measured upto 3 mins using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 470.57, ALogP 4.32, HBA 7, HBD 1, PSA 88.54, QED 0.28
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(OC)cc3)c3c(N)n[nH]c3n2)cc1
InChIKey: GFPJBQCGOUPXQD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate measured after 15 to 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 346.39, ALogP 3.89, HBA 5, HBD 2, PSA 86.05, QED 0.59
Compound (SMILES): Cc1cc(F)ccc1N(C)C(=O)c1ccc(-c2ccc(OS(N)(=O)=O)cc2)o1
InChIKey: BIAPMXCJSTWBHY-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS in human T47D cells using [3H]E1S as substrate measured after 24 hrs by HPLC analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 404.42, ALogP 3.25, HBA 5, HBD 1, PSA 102.84, QED 0.7
Compound (SMILES): COc1cc(-c2cc(-c3ccc(C(F)(F)F)nc3)nc(C(=O)NN)n2)ccn1
InChIKey: QHTHXEQWPTZLEQ-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Mus musculus
UniProt: E9Q6R7
Assay: Modulation of mouse Utrophin in mouse myoblast expressing LUmdx assessed as upregulation of utrophin mRNA expression incubated for 24 hrs by cell-based luciferase reporter assay
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 390.33, ALogP 2.23, HBA 7, HBD 2, PSA 115.91, QED 0.4
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CC2(C1)CN(c1ncnc3c1[C@H](C)CC(=O)N3)C2)c1ccc(Cl)cc1
InChIKey: GPRORMBDCPTVHB-VQIMIIECSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant AKT1 (104 to 480 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 483.02, ALogP 3.01, HBA 6, HBD 2, PSA 90.46, QED 0.66
Compound (SMILES): O=C(NCCO)c1ccc(-c2nc(Cc3c[nH]c4cnccc34)nnc2-c2ccccc2)cc1
InChIKey: CEWURMLBSGFAEE-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 450.5, ALogP 3.39, HBA 6, HBD 3, PSA 116.68, QED 0.35
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)c1noc2ccccc12
InChIKey: QBOMNJBGPXUABG-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha (unknown origin) transcriptional activity expressed in HEK293T cells co-transfected with renilla and HRE-firelfly luciferase incubated for 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 283.24, ALogP 2.99, HBA 5, HBD 1, PSA 98.27, QED 0.59
Compound (SMILES): COc1cccc(/C=C2\N=C(Nc3ccccc3)NC2=O)c1
InChIKey: ZHRKMTLVKUCRFN-PTNGSMBKSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 293.33, ALogP 2.63, HBA 4, HBD 2, PSA 62.72, QED 0.86
Compound (SMILES): CCCCCCCc1cc(=O)c2cc(F)ccc2[nH]1
InChIKey: UZUDJUDKEKRKKL-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHS-R1a (unknown origin)
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 261.34, ALogP 4.18, HBA 1, HBD 1, PSA 32.86, QED 0.78
Compound (SMILES): COc1ccc(-c2noc(-c3cnc(Oc4ccc5cc(C(=O)N6CCN(Cc7ccc(OCC(F)(F)F)cc7)CC6)n(C)c5c4)cn3)n2)cc1
InChIKey: WHDQELXDNKHASW-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human HEK293T cells assessed as inhibition of IL-6 stimulated STAT3 phosphorylation by dual-luciferase reporter assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 699.69, ALogP 6.39, HBA 11, HBD 0, PSA 120.87, QED 0.16
Compound (SMILES): CC(=O)c1c(C)[nH]c(-c2nc3cc(N(C)CCN(C)C)ccc3[nH]2)c1C
InChIKey: OVYLIQZHBRTVDT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant his tagged BRD4 BD1 (unknown origin) by Alpha screen assay
Measurement: IC50 = 306.5 nM (pChEMBL 6.510000228881836)
Descriptors: MW 353.47, ALogP 3.38, HBA 4, HBD 2, PSA 68.02, QED 0.67
Compound (SMILES): CC(C)(C)NC(=O)CC[C@H](NC(=O)CCNC(=O)CCl)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc2ccccc2c1
InChIKey: KXOQRUZLIUMBLG-NSOVKSMOSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S proteasome subunit beta-5i (unknown origin) using Ac-ANW-AMC as substrate and measured after 30 mins
Measurement: IC50 = 8.15 nM (pChEMBL 8.09000015258789)
Descriptors: MW 636.19, ALogP 3.11, HBA 5, HBD 5, PSA 145.5, QED 0.16
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)CCCn1nnnc1C(CC(C)(C)C)NCC(O)CC(=O)[O-])CC2.[Na+]
InChIKey: HKBGRGZVJOBIGB-UHFFFAOYSA-M
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase 1 (unknown origin) using YVAD-AFC as substrate by fluorescence analysis
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 532.64, ALogP 1.96, HBA 10, HBD 3, PSA 151.93, QED 0.35
Compound (SMILES): COc1cccc(CN2CCOc3cc(-c4ccc5occc5c4)ccc3C2=O)c1
InChIKey: CPFOJTOXYFCKPY-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate in presence of ATP incubated for 40 mins by radiometric based scintillation method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.45, ALogP 5.14, HBA 4, HBD 0, PSA 51.91, QED 0.48
Compound (SMILES): CCc1c(-c2csc(C3CCCN3C(N)=O)n2)[nH]c(C)c1C(C)=O
InChIKey: YENHODVITDMHFN-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of His6-tagged BAZ2A (unknown origin) (1796 to 1899 residues) using H3K(Ac)14 substrate by AlphaScreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.46, ALogP 3.43, HBA 4, HBD 2, PSA 92.08, QED 0.83
Compound (SMILES): Cc1ccc(NC(=O)COc2cccc(-c3cnc4[nH]ccc4c3)c2)cc1C(F)(F)F
InChIKey: FPNRVFOFEAVYQD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) incubated in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 185.2 nM (pChEMBL 6.730000019073486)
Descriptors: MW 425.41, ALogP 5.57, HBA 3, HBD 2, PSA 67.01, QED 0.44
Compound (SMILES): CCNC(=O)c1ccc(Cl)cc1-c1ccc([C@@H](C)N(CC2CC2)c2nc(C(=O)NS(=O)(=O)C3CC3)c(C3CC3)s2)cc1
InChIKey: GBRAPXHVCHAISR-GOSISDBHSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Inhibition of human ChemR23 expressed in CAL-1 cells assessed as reduction in chemerin-induced calcium signaling
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 627.23, ALogP 6.29, HBA 7, HBD 2, PSA 108.47, QED 0.24
Compound (SMILES): CCCCCCCCCCCCCCCc1cccc(OC(C)=O)c1C(=O)O
InChIKey: ZKWZWUUWZMUNAN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HEK293 cells by luciferase/beta-galactosidase reporter gene assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 390.56, ALogP 6.94, HBA 3, HBD 1, PSA 63.6, QED 0.19
Compound (SMILES): CC(=O)C[C@]1(O)C(=O)C2=C3O[C@H](C)C(C)(C)[C@]3(O)C(=O)c3c(C)cc(O)c(c32)C1=O
InChIKey: HUHPJCXENHMHHQ-QUKVIPBPSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE (unknown origin) using hippuryl-histidyl-leucine as substrate pre-incubated with compound for 10 mins followed by substrate addition measured after 60 mins by HPLC analysis
Measurement: IC50 = 11280 nM (pChEMBL 4.949999809265137)
Descriptors: MW 414.41, ALogP 1.26, HBA 8, HBD 3, PSA 138.2, QED 0.62
Compound (SMILES): CC(=O)Nc1cccc(C(=O)N2CCC3(CCNCC3)CC2)c1
InChIKey: DCGKLGYFWMHNPR-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-2/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: O14764
Assay: Antagonist activity at recombinant human alpha1beta2delta GABAA receptor expressed in HEK293 Flp-In cells by FMP assay
Measurement: Ki = 6680 nM (pChEMBL 5.170000076293945)
Descriptors: MW 315.42, ALogP 2.25, HBA 3, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): CCNNC(=O)c1ccc(CNc2cccc3cccnc23)cc1
InChIKey: MSRQSPRXYPDGGO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 659 nM (pChEMBL 6.179999828338623)
Descriptors: MW 320.4, ALogP 3.1, HBA 4, HBD 3, PSA 66.05, QED 0.61
Compound (SMILES): Cc1cccc(CC(=O)Nc2cccc(-c3nc4ccccc4o3)c2)c1
InChIKey: CCXIMOFPJOQQJR-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at human P2Y14R expressed in human HEK293 cells assessed as inhibition of cAMP level incubated for 30 mins by cAMP-glo assay
Measurement: IC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 342.4, ALogP 4.98, HBA 3, HBD 1, PSA 55.13, QED 0.57
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4-c4nnnn4C)n3)cc2)CC1
InChIKey: UJMAAYLPVXEEHH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human Axl using KKSRGDYMTMQIG as substrate incubated for 40 mins in the presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 504.99, ALogP 3.48, HBA 10, HBD 2, PSA 116.99, QED 0.41
Compound (SMILES): O=C(O)c1cc(O)n(-c2ccccc2Cl)n1
InChIKey: VEFKEOWSPIJFQI-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of human recombinant ALKBH5 (66 to 292 residues) expressed in Escherichia coli BL21 (DE3) cells using FAM-labeled ssRNA (5'-CUCGAUACG(m^6A) UCCGGUCAAA-3') as substrate incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 238.63, ALogP 1.93, HBA 4, HBD 2, PSA 75.35, QED 0.84
Compound (SMILES): COc1ccc(CN2C[C@@H](O)[C@@](Cc3ccc(F)cc3)(c3ccc(S(C)(=O)=O)cc3)C2=O)cc1
InChIKey: FNYFCMKBTSFCJY-AOYPEHQESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli BL21 DE3 assessed as cleavage of fluorogenic substrate using EDANS-RESGIFLETSKR-DABCYL preincubated for 15 mins with compound followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 483.56, ALogP 3.12, HBA 5, HBD 1, PSA 83.91, QED 0.56
Compound (SMILES): Cc1nc(N2CCC(O)CC2)ccc1Nc1nc(N)c(C(=O)c2c(Cl)cccc2Cl)s1
InChIKey: YTDAMDXDSPIYMI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ88
Assay: Inhibition of N-terminus or C-terminus NLuc fused CDK11A (unknown origin) transfected in HEK293 cells by NanoBRET assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 478.41, ALogP 4.67, HBA 8, HBD 3, PSA 104.37, QED 0.46
Compound (SMILES): O=C(O)/C=C1\CCCc2cc(I)ccc2C1O
InChIKey: NQANGNJMVMEEBP-VQHVLOKHSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cortical membrane homogenates measured after 1 hr by TopCount scintillation counting method
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 344.15, ALogP 2.67, HBA 2, HBD 2, PSA 57.53, QED 0.47
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)C=CCS(=O)(=O)O2
InChIKey: BGDXEZRUXLQTSE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA II by stopped flow CO2 hydrase assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 241.22, ALogP 1.33, HBA 5, HBD 0, PSA 86.51, QED 0.42
Compound (SMILES): Cn1cc(S(=O)(=O)N2CCC(Nc3ncc4c(n3)N([C@@H]3CCC[C@@H](O)C3)C(=O)C43CC3)CC2)cn1
InChIKey: NFBXAEBBIROPOO-IAGOWNOFSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: CDK2/Cyclin E1 HTRF Enzyme Activity Assay: CDK2/Cyclin E1 enzyme activity assays utilized full-length human CDK2 co-expressed as N-terminal GST-tagged protein with FLAG-Cyclin E1 in a baculovirus expression system (Carna Product Number 04-165). Assays were conducted in white 384-well polystyrene plates in a final reaction volume of 8 μL. CDK2/Cyclin E1 (0.25 nM) was incubated with compounds (40 nL serially diluted in DMSO) in the presence of ATP (50 μM or 1 mM) and 50 nM ULight-labeled eIF4E-binding protein 1 (THR37/46) peptide (PerkinElmer) in assay buffer (containing 50 mM HEPES pH 7.5, 1 mM EGTA, 10 mM MgCl2, 2 mM DTT, 0.05 mg/mL BSA, and 0.01% Tween 20) for 60 minutes at room temperature. The reactions were stopped by the addition of EDTA and Europium-labeled anti-phospho-4E-BP1 antibody (PerkinElmer), for a final concentration of 15 mM and 1.5 nM, respectively. HTRF signals were read after 1 hour at room temperature on a PHERAstar FS plate reader (BMG Labtech).
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 501.61, ALogP 1.16, HBA 9, HBD 2, PSA 133.55, QED 0.62
Compound (SMILES): O=C(NCCCNc1cc(-c2cn(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)Nc1ccc(Cl)c(Cl)c1
InChIKey: OHFPWTGFGYZHEC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 573.48, ALogP 7.24, HBA 6, HBD 4, PSA 104.1, QED 0.14
Compound (SMILES): CN(C)/C=C/C(=O)c1ccc2[nH]c3nccc(-c4ccc(Cc5ccccc5)cc4)c3c2c1
InChIKey: JTJIRTDCACALFL-BMRADRMJSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant GST-tagged ALK L1196M mutant (1064 to 1427 residues) (unknown origin) expressed in Sf9 cells using TMB peptide as substrate preincubated for 10 mins followed by ATP addition and measured after 15 mins by ELISA analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.54, ALogP 6.23, HBA 3, HBD 1, PSA 48.99, QED 0.26
Compound (SMILES): CCCC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(=O)CO)CC[C@]5(C(=O)NCC(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: FIHRNMHGTWXOCV-CZOVCNAUSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at FXR (unknown origin) expressed in HEK293T cells cotransfected with pCMV-Script-hFXR/pGL4.11-hSHP-Luciferase incubated for 24 hrs in presence of GW4064 by Steady-glo luciferase assay
Measurement: IC50 = 9690 nM (pChEMBL 5.010000228881836)
Descriptors: MW 601.83, ALogP 5.54, HBA 6, HBD 3, PSA 130, QED 0.31
Compound (SMILES): Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)cc(=O)n1Cc1cccc(Cl)c1Cl
InChIKey: YVVKZOYDHISZQI-RNODOKPDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of N-terminal his6-tagged wild type recombinant human SHP2 (1 to 597 residues) expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 6,8-difluoro-4-methylumbelliferyl phosphate as substrate pretreated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.37, ALogP 3.24, HBA 6, HBD 1, PSA 73.38, QED 0.8
Compound (SMILES): O=c1[nH]cc(C2COc3ccccc3S2)[nH]c1=O
InChIKey: YFSNGDYRHVYGFU-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant full length human DAO preincubated with compound for 20 mins measured after 4 hrs by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 262.29, ALogP 1.29, HBA 4, HBD 2, PSA 74.95, QED 0.76
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCCN=[N+]=[N-])CCC3)cc(O)c2[C@@H]2C[C@@H](O)CC[C@H]21
InChIKey: LZPBQPQHFQIOFI-IPMKNSEASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP-55,940 from CB1R in rat brain membranes measured by radioligand based competition binding assay
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 413.56, ALogP 6.1, HBA 4, HBD 2, PSA 98.45, QED 0.24
Compound (SMILES): N#Cc1cc(S(=O)(=O)NC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)ccc1Cl
InChIKey: GCJLBMVODVBMPB-LSCFUAHRSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N7-MTase activity of SARS-CoV-2 N-terminus hexahistidine tag nsp14 expressed in Escherichia coli C2566 using [3H]SAM as substrate incubated for 30 mins in presence of mGpppAC4 synthetic RNA by radioactive filter binding assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 465.88, ALogP -0.47, HBA 11, HBD 4, PSA 189.27, QED 0.38
Compound (SMILES): CNC(=O)c1cc(NC2CCOCC2)cc(-c2ccnc(NC(=O)C3CCOCC3)c2)c1
InChIKey: SGAKRFOZYPAZKV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of PIP5Kgamma (unknown origin)
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 438.53, ALogP 3.06, HBA 6, HBD 3, PSA 101.58, QED 0.64
Compound (SMILES): O=C(Nc1ccccc1)c1noc2ccccc12
InChIKey: UQDFAESAWVFGRX-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha (unknown origin) transcriptional activity expressed in HEK293T cells co-transfected with renilla and HRE-firelfly luciferase incubated for 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 238.25, ALogP 3.08, HBA 3, HBD 1, PSA 55.13, QED 0.75
Compound (SMILES): COc1ccc2[nH]cc(Cc3nnc(Cc4ccccc4)n3CCCc3c[nH]cn3)c2c1
InChIKey: SUUYYGBYRVBMCY-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST2A receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki = 7103 nM (pChEMBL 5.150000095367432)
Descriptors: MW 426.52, ALogP 4.31, HBA 5, HBD 2, PSA 84.41, QED 0.37
Compound (SMILES): C#CCN(C)CCCOc1cc(NCc2ccc(C(=O)NO)cc2)ccc1Cl
InChIKey: BYADYVATCLWADC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) expressed in mouse GL26 cells using 14C 5-hydroxytryptamine as substrate pre-incubated for 20 mins followed by substrate addition measured after 20 mins by liquid scintillation spectroscopy
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 401.89, ALogP 3.41, HBA 5, HBD 3, PSA 73.83, QED 0.25
Compound (SMILES): COc1cc2ncnc(N3CCN(Cc4ccc5ccccc5n4)CC3)c2cc1OC
InChIKey: DMSYJTPZPKKAQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DAPT from human 5-HT1A receptor expressed in CHO-K1 cells membrane by scintillation counter analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 415.5, ALogP 3.52, HBA 7, HBD 0, PSA 63.61, QED 0.49
Compound (SMILES): O=c1[nH]cc(CCc2ccc(-c3cc(O)n[nH]3)c(F)c2)[nH]c1=O
InChIKey: QELVHZRUTQGPGD-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant full length human DAO preincubated with compound for 20 mins measured after 4 hrs by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 316.29, ALogP 1.08, HBA 4, HBD 4, PSA 114.63, QED 0.54
Compound (SMILES): CNC(=O)N(c1ccc(S(=O)(=O)Nc2ccon2)cn1)c1cc(Cl)c(-c2cccc(C(F)(F)F)c2)cc1OC
InChIKey: MJGSVPBSQSJIEE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 30 mins
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 581.96, ALogP 5.7, HBA 7, HBD 2, PSA 126.66, QED 0.29
Compound (SMILES): CSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(Cl)c2c(c1C)O[C@@](C)([C@H]1CC[C@H](N(C)C)CC1)O2
InChIKey: CLCNJEUBBWHSAA-COLOXBMXSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 0.038 nM (pChEMBL 10.420000076293945)
Descriptors: MW 520.1, ALogP 4.9, HBA 6, HBD 2, PSA 83.66, QED 0.53
Compound (SMILES): CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3ncccc3Cl)cc2F)c1=O
InChIKey: CEQISJHZSWESRI-VIFPVBQESA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of His fused human DHODH expressed in Escherichia coli using DHO as substrate by DCIP absorbance based colorimetry assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 504.83, ALogP 2.71, HBA 9, HBD 2, PSA 124.16, QED 0.47
Compound (SMILES): Cn1cc(-c2cnc3ccc(CCn4nc(-c5ccc(C(=O)O)cc5)ccc4=O)cc3c2)cn1
InChIKey: ODXCLHWCKABXDQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His/SUMO tagged wild type human c-Met (1038 to 1346 residues) transfected in Escherichia coli using Tyr06 peptide as substrate incubated for 1 hr in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 451.49, ALogP 3.8, HBA 7, HBD 1, PSA 102.9, QED 0.42
Compound (SMILES): O=C(/C=C1\C(=O)Nc2ccccc21)/C=C/c1ccc(F)cc1
InChIKey: PJASVBFROATSSH-CRWKAAGYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 293.3, ALogP 3.44, HBA 2, HBD 1, PSA 46.17, QED 0.88
Compound (SMILES): CN(C)CCCNC(=O)c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1
InChIKey: AAVZKLARICYVSU-UHFFFAOYSA-N
Target: Glycogen synthase kinase 3 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: O77344
Assay: Inhibition of Plasmodium falciparum GSK3 measured after 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 431.57, ALogP 4.78, HBA 6, HBD 2, PSA 70.15, QED 0.39
Compound (SMILES): CNc1ncc(-c2ccc(Oc3ccnc(-c4cnn(C)c4)c3)c(C)n2)c(=O)[nH]1
InChIKey: XFNRLIYZGAJIKI-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of N-terminal His6-tagged recombinant human CSF1R (542 to 919 residues) measured by spectrophotometric analysis
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 389.42, ALogP 2.77, HBA 8, HBD 2, PSA 110.61, QED 0.54
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C(=O)SCC(=S)N2CCN(CCO)CC2)CC1
InChIKey: XTNNZRHEZXJZCQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type N-terminal GST tagged ALK cytoplasmic domain (1058 to 1620 end residues) (unknown origin) expressed in Sf21 cells incubated for 1 hr in presence of ATP
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 804.5, ALogP 6.86, HBA 12, HBD 3, PSA 140.23, QED 0.16
Compound (SMILES): CC(C)COc1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1OCC(C)C
InChIKey: SYEHHKYKXPHTLE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant human DHODH using dihydroorotate substrate incubated for 30 mins by DCIP dye based microplate reader analysis
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 393.48, ALogP 5.67, HBA 4, HBD 1, PSA 68.65, QED 0.53
Compound (SMILES): COC(=O)COc1ccc(-c2n[nH]c(C)c2Oc2ccc(Cl)cc2Cl)c(O)c1
InChIKey: GOVBRSICZXDPSG-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at LPA2 receptor (unknown origin) expressed in cells assessed as blockade of LPA-induced calcium mobilization measured after 120 secs by Fluo-4 NW dye based assay
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 423.25, ALogP 4.74, HBA 6, HBD 2, PSA 93.67, QED 0.56
Compound (SMILES): Cc1cc2c(c(-c3ccccc3OCC(F)(F)F)n1)CN(c1ccc(C(C)(C)O)cc1)C2=O
InChIKey: RYXSUMCMWLQTPN-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of human GCS using C8-ceramide and UDP-glucose as substrate incubated for 1 hrs by Rapidfire mass spectrometric analysis
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 456.46, ALogP 5.39, HBA 4, HBD 1, PSA 62.66, QED 0.56
Compound (SMILES): CO[C@H](C(=O)Nc1nnc(NC2CCN(c3nnc(NC(=O)CCc4cn(-c5ccc(C(F)(F)F)cc5)nn4)s3)CC2)s1)c1ccccc1
InChIKey: ZGWJFNOVDFWWDX-DEOSSOPVSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Allosteric inhibition of human GLS1 using glutamine as substrate incubated for 60 mins by NADH/NADPH-based absorbance analysis
Measurement: IC50 = 19.26 nM (pChEMBL 7.710000038146973)
Descriptors: MW 713.77, ALogP 4.97, HBA 14, HBD 3, PSA 164.97, QED 0.16
Compound (SMILES): CCCC1CNCc2c1[nH]c(=O)c(C#N)c2N1CCC2(CC1)CC2(F)F.Cl
InChIKey: VUSDNDGZAFFTFR-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of full length human PDE9A expressed in Sf9 insect cells using [3H]-cGMP as substrate incubated for 60 mins by microbeta scintillation counter analysis
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 362.42, ALogP 2.86, HBA 4, HBD 2, PSA 71.92, QED 0.87
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2nncc3[nH]ccc23)nc2c1OC1CC2(S(C)(=O)=O)C1
InChIKey: XXYLURFNVQIEQG-BMTQXLHTSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Inhibition of full-length human recombinant FLAG-tagged ATR/c-Myc-tagged ATRIP using p53 as substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 103.9 nM (pChEMBL 6.980000019073486)
Descriptors: MW 442.5, ALogP 1.43, HBA 9, HBD 1, PSA 123.19, QED 0.64
Compound (SMILES): CCCNNC(=O)c1cnc(NCc2ccccc2Cl)nc1
InChIKey: XJRTXQKXAJTLJX-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using p53 (Ac-RHKK(Acetyl)-AMC) as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 319.8, ALogP 2.39, HBA 5, HBD 3, PSA 78.94, QED 0.54
Compound (SMILES): CN(Cc1nc2ccccc2c(=O)n1C)C(=O)CCCOc1cccc2ccccc12
InChIKey: RIKKBKNJKGMVLR-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Activation of human ACKR3 overexpressed in CHO-K1 cells assessed as induction of beta-arrestin recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 415.49, ALogP 3.9, HBA 5, HBD 0, PSA 64.43, QED 0.43