lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(Nc1ncc(F)cn1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)nc1
InChIKey: ZRPPQZMKRPMVNX-LJQANCHMSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20 mins followed by veratridine stimulation by 1X red membrane potential dye based FLIPR assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 548.49, ALogP 5.55, HBA 6, HBD 1, PSA 94.07, QED 0.26
Compound (SMILES): CNC(=O)c1csc([C@@H]2C[C@H](NC(=O)[C@@H]3CC(=O)N(C)C(=O)N3)CN2Cc2ccc(-c3nn[nH]n3)cc2)n1
InChIKey: UMHULMQXOOEBBZ-ZOBUZTSGSA-N
Target: N-alpha-acetyltransferase 50 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZZ1
Assay: Inhibition of wild type human Naa50 (1852 to 2082 residues) expressed in Escherichia coli BL21(DE3) cells using MLGPEGGEGK peptide as substrate after 75 mins in presence of acetyl CoA by rapidfire mass spectrometry analysis
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 538.59, ALogP 0.05, HBA 10, HBD 4, PSA 178.2, QED 0.32
Compound (SMILES): CCN(CC)CCCNc1c2c(nc3ccccc13)/C(=C/c1ccc(CC(C)C)cc1)CC2
InChIKey: AVDCCBUFTOCMGL-NJNXFGOHSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of His-tagged BLM (642 to 1296 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in DNA unwinding activity using 5'-biotin-labeled forked DNA as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by electrophoretic mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.66, ALogP 7.06, HBA 3, HBD 1, PSA 28.16, QED 0.34
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: ZKIYLBDBKFQLKH-JYJNAYRXSA-N
Target: Thrombospondin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07996
Assay: Inhibition of TSP1 in human myeloma cells assessed reduction in TGFbeta activity incubated for 1 hr by ELISA
Measurement: IC50 = 1.514 nM (pChEMBL 8.819999694824219)
Descriptors: MW 415.54, ALogP -1.28, HBA 6, HBD 5, PSA 153.86, QED 0.22
Compound (SMILES): COc1ccc2nc(NC(=O)c3cccc(C)c3)sc2c1
InChIKey: LJVIDRQEMOHZLB-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human NCI-H2122 cells expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs by cell titer Glo reagent based assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 298.37, ALogP 3.87, HBA 4, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): CC(C)(Oc1ccc(CCOc2ccc(NC(=O)c3ccccc3)cc2)cc1)C(N)=O
InChIKey: KPIPJOSZCQNWOM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at GAL4-tagged human PPARalpha LBD expressed in human HepG2 cells assessed as inhibition of Wy14,643-induced receptor transactivation incubated for 20 to 22 hrs by luciferase reporter gene assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 418.49, ALogP 4.2, HBA 4, HBD 2, PSA 90.65, QED 0.54
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccc(C)cc1C(=O)N2CC(F)(F)F
InChIKey: RUSQCBBAEAFDLR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase DCLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15075
Assay: Inhibition of recombinant human N-terminal His6-tagged DCLK1 (G351 to H689 residues) expressed in Escherichia coli BL21 DE3 using 5-FAM-KKLRRTLSVA-COOH as substrate measured after 2 hrs by mobility shift assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 541.58, ALogP 4.58, HBA 8, HBD 1, PSA 77.07, QED 0.5
Compound (SMILES): Clc1ccc(-c2cccn3cc(-c4ccccc4)nc23)cc1
InChIKey: PWFFYDSSTMPMCL-UHFFFAOYSA-N
Target: Retinal dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94788
Assay: Inhibition of human recombinant ALDH1A2 pre-incubated for 5 mins before acetaldehyde addition by continuous spectrometric assay relative to control
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 304.78, ALogP 5.32, HBA 2, HBD 0, PSA 17.3, QED 0.49
Compound (SMILES): O=S(=O)(Nc1ncccn1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)cn1
InChIKey: ITMUKFCZWABNED-LJQANCHMSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20 mins followed by veratridine stimulation by 1X red membrane potential dye based FLIPR assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 530.5, ALogP 5.41, HBA 6, HBD 1, PSA 94.07, QED 0.35
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(F)cc5)cc4C[C@@]4(OCCCc5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: USWPMAVZJDCAQR-RJKGWOMYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 2.33 nM (pChEMBL 8.630000114440918)
Descriptors: MW 588.72, ALogP 6.95, HBA 5, HBD 1, PSA 54.82, QED 0.23
Compound (SMILES): O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccc(CN2CCCCC2)cc1
InChIKey: PXTNFCFIQPMKAS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 expressed in baculovirus infected insect cell microsomes using vivid DBOMF as substrate preincubated for 10 mins followed by substrate addition and measured after 25 mins in presence of NAD+ by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.62, ALogP 6.39, HBA 2, HBD 1, PSA 32.34, QED 0.6
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CC(F)(F)C[C@@H]2C)c(Cl)c1Cl)C(F)(F)F
InChIKey: JJKXCDSVZIHACK-QWRGUYRKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as inhibition of anti-CD3/anti-CD28 monoclonal antibodies-stimulated IL-17A production measured after 3 days by ELISA
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 667.51, ALogP 4.72, HBA 7, HBD 3, PSA 128.7, QED 0.35
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(CCCOc4ccc5ccc(=O)oc5c4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: JDECMPHXKKFPMS-CEWLAPEOSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA7 pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 495.49, ALogP 1.08, HBA 11, HBD 2, PSA 154.47, QED 0.27
Compound (SMILES): Nc1nc(N)c2nc(-c3ccco3)c(-c3ccco3)nc2n1
InChIKey: RKLDAMFVFWQWFL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR using dihydrofolate as substrate in presence of NADPH
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 294.27, ALogP 2.1, HBA 8, HBD 2, PSA 129.88, QED 0.57
Compound (SMILES): CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCNCC2)cc1.Cl
InChIKey: JOIUMKQAWHAXIF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5HT2A receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of serotonin hydrochloride-induced calcium flux preincubated for 1 hr followed by serotonin hydrochloride addition by calcium 6 dye based FLIPR assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 413.54, ALogP 4.32, HBA 3, HBD 2, PSA 53.6, QED 0.68
Compound (SMILES): CCN(CC(F)F)C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(Cl)c1Cl
InChIKey: LFBSPDQNLRBZNN-JTQLQIEISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as inhibition of anti-CD3/anti-CD28 monoclonal antibodies-stimulated IL-17A production measured after 3 days by ELISA
Measurement: EC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 655.5, ALogP 4.57, HBA 7, HBD 3, PSA 128.7, QED 0.3
Compound (SMILES): O=C(CSc1ncnc2c(C3CC3)c(Cl)sc12)N1CCCCC1
InChIKey: WJPKWLCVFNYTLR-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human His6-tagged NOTUM (81 to 451 residues) Cys330Ser mutant transfected in HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 367.93, ALogP 4.33, HBA 5, HBD 0, PSA 46.09, QED 0.6
Compound (SMILES): O=S1(=O)CCN(c2cc(C(F)(F)F)ccc2[C@H]2CCOc3cc(S(=O)(=O)Nc4ncccn4)ccc32)CC1
InChIKey: JWYCILFNRIJQGK-GOSISDBHSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20 mins followed by veratridine stimulation by 1X red membrane potential dye based FLIPR assay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 568.6, ALogP 3.45, HBA 8, HBD 1, PSA 118.56, QED 0.5
Compound (SMILES): O=C(O)C1CCN(c2ccc(F)c(C(F)(F)F)c2)C1
InChIKey: VEXFXZQYQGFIBC-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 277.22, ALogP 2.76, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): CN1C(=O)N(c2ccc3[nH]ncc3c2)C2(CCN(C(=O)[C@H](NC(=O)c3cc(C(F)(F)F)ccc3F)C3CCCC3)CC2)C1=O
InChIKey: NDFQOGBANFMFIE-XMMPIXPASA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG-tagged human autotaxin expressed in Freestyle 293 cells assessed as reduction in choline release from LPC 16:0 pre-incubated for 10 mins before LPC addition and measured after 1 hr by choline oxidase/HRP coupled assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 614.6, ALogP 4.47, HBA 5, HBD 2, PSA 118.71, QED 0.32
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c2C)cc(OC)c1OC
InChIKey: ZDZMGLNKGDDURP-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 461.61, ALogP 5.28, HBA 6, HBD 0, PSA 47.06, QED 0.48
Compound (SMILES): CC(C)c1cnn2c(NCc3ccccc3-n3cccn3)nc(O[C@H]3CCCNC3)nc12
InChIKey: LSGRZENCFIIHNV-SFHVURJKSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected Sf21 insect cells in presence of [gamma33P]ATP
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 432.53, ALogP 3.18, HBA 9, HBD 2, PSA 94.19, QED 0.46
Compound (SMILES): COc1nc2ccccc2cc1-c1cnc([C@@H](N)CCCCCC(=O)c2cc[nH]n2)[nH]1
InChIKey: UKNPNNJYGOJZRO-KRWDZBQOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant FLAG-tagged HDAC1 expressed in HEK293F cells using FLUOR DE LYS as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 418.5, ALogP 4.19, HBA 6, HBD 3, PSA 122.57, QED 0.26
Compound (SMILES): CCOC(=O)c1cc(-c2cn(Cc3ccc(F)cc3)cc2-c2ccc(OCC(=O)Nc3ccccc3)cc2)n[nH]1
InChIKey: JMLSZFWDTAOVJC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant His-tagged HIV-1 group M subtype B reverse transcriptase p66/p51 expressed in Escherichia coli M15 using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabcyl-labeled DNA hybrid as substrate incubated for 1 hr
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 538.58, ALogP 5.93, HBA 6, HBD 2, PSA 98.24, QED 0.21
Compound (SMILES): C[C@@H]1[C@@H]2CN(c3nc(Nc4cnn(CCO)c4)ncc3F)C[C@]12NC(=O)[C@@H]1C[C@H]1C#N
InChIKey: LFICXKJWMGNAQX-RRHMTCKMSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant TYK2 assessed as level of phosphorylation in presence of peptide substrate 5FAM-KKSRGDYMTMQID and ATP by mobility shift assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 426.46, ALogP 0.65, HBA 9, HBD 3, PSA 131.99, QED 0.59
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNCC(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: GHWVLBNYAZYKLL-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 585.06, ALogP 6.29, HBA 7, HBD 2, PSA 110.04, QED 0.21
Compound (SMILES): O=C(O)c1cn(Cc2cc(O)cc(O)c2)c2ccccc2c1=O
InChIKey: RKXCJSACQLPSGJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of AKR1B1 in rat lenses
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 311.29, ALogP 2.16, HBA 5, HBD 3, PSA 99.76, QED 0.69
Compound (SMILES): CCOC(=O)c1cnc2ccc(-c3ccnc(C)c3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1
InChIKey: URBOHURHEBMYOV-KESTWPANSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A transfected in HEK293T cells co-transfected with Renilla plasmid, pGL3-NFAT and NFATc1 assessed as derepression of NFAT-dependent luciferase activity measured after 48 hrs by luciferase assay
Measurement: EC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 447.58, ALogP 4.71, HBA 7, HBD 1, PSA 80.24, QED 0.53
Compound (SMILES): CCOc1cc(Cl)c(-c2ncc(-c3nc4ccccc4s3)c(=O)[nH]2)cc1N1CCOCC1
InChIKey: NVCVBDIRCUPQJE-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 overexpressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 468.97, ALogP 4.6, HBA 7, HBD 1, PSA 80.34, QED 0.46
Compound (SMILES): COc1ccc(CN(Cc2ccccc2)C(=O)/C=C/c2ccc(C#N)cc2)cc1
InChIKey: PVWFDKYYCLUJML-DTQAZKPQSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to human wlid-type alpha-synuclein by SPR analysis
Measurement: Kd = 565.3 nM (pChEMBL 6.25)
Descriptors: MW 382.46, ALogP 4.81, HBA 3, HBD 0, PSA 53.33, QED 0.55
Compound (SMILES): C=CC(=O)NCCOc1cc(Cc2ccccc2OC)cc2[nH]c(-c3n[nH]c4cc(C(F)F)ccc34)cc12
InChIKey: ZRFYITKWKPSVFW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) using TK as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 516.55, ALogP 5.93, HBA 4, HBD 3, PSA 92.03, QED 0.16
Compound (SMILES): COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NS(=O)(=O)c5ccc(C#N)cc5)C4)cc(C)nn23)cc1OC
InChIKey: GNQOTVAGSQFTNG-OAQYLSRUSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 532.63, ALogP 3.46, HBA 9, HBD 1, PSA 121.85, QED 0.38
Compound (SMILES): CCCC[C@H](CC(=O)NO)C(=O)N1CC2(CC2)C[C@H]1C(=O)Nc1ncc(C)s1
InChIKey: KGKYNFDIZYRWCV-KGLIPLIRSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition of human PDF expressed in Escherichia coli BL21 pLysS using formyl-Met-Ala-His-Ala peptide as substrate measured after 1 hr by fluorescamine-based fluorescence assay
Measurement: IC50 = 9.42 nM (pChEMBL 8.029999732971191)
Descriptors: MW 408.52, ALogP 2.47, HBA 6, HBD 3, PSA 111.63, QED 0.45
Compound (SMILES): O=C1Oc2cc(O)c3c(c2[C@]12c1c(O)cc(O)cc1O[C@@H]2c1ccc(O)cc1)O[C@H](c1ccc(O)cc1)[C@@H](O)C3
InChIKey: RNDNBGULZNCSNB-RSDVTXRYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 542.5, ALogP 3.59, HBA 10, HBD 6, PSA 166.14, QED 0.16
Compound (SMILES): CCCCCCN(CCCCCC)CC(=O)N(CCCN)CCc1ccc(S(N)(=O)=O)cc1
InChIKey: BNSRXXIXPBNAGL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 435.8 nM (pChEMBL 6.360000133514404)
Descriptors: MW 482.74, ALogP 3.52, HBA 5, HBD 2, PSA 109.73, QED 0.29
Compound (SMILES): O=C(NCCCCNC(=O)NCCC12CC3CC(CC(C3)C1)C2)NCCC12CC3CC(CC(C3)C1)C2
InChIKey: ZIODUBBUMBUTIE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using cyano(2methoxy naphthalen-6-yl)methyl trans-(3-phenyloxyran-2-yl)methylcarbonate as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins by fluorescence based assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 498.76, ALogP 5.58, HBA 2, HBD 4, PSA 82.26, QED 0.28
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN3CC(F)(CF)C3)cc2F)N1CC(C)(C)F
InChIKey: UUWOSOLPQRHNEC-WGDIFIGCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst staining based immunofluorescence imaging analysis
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 521.57, ALogP 5.9, HBA 3, HBD 1, PSA 31.5, QED 0.37
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCCNC(=O)CCc3cn(CCCCC4CCN(CC(=O)N5c6ccccc6NC(=O)c6ccccc65)CC4)cn3)c3ccc(S(=O)(=O)O)cc3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21.O=C(O)C(F)(F)F
InChIKey: NIJGLWFVYGGDHH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor stably expressed in CHO-K9 cells by radioligand competitive binding assay
Measurement: Ki = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 1238.59
Compound (SMILES): CCCNS(=O)(=O)c1ccc(F)cc1C
InChIKey: LGSOITBLNVRJPM-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to IVLM methyl-labeled SOS1 catalytic domain (566 to 1046 residues) (unknown origin) by 1H-13C HMQC NMR analysis
Measurement: Kd > 2000000 nM (pChEMBL 2.6989998817443848)
Descriptors: MW 231.29, ALogP 1.82, HBA 2, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): Cc1ccccc1Nc1nc(Nc2cc(Cl)ccn2)ncc1Cl
InChIKey: LHPRBIBRVGNOET-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal His-tagged CDK6/cyclinD3 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 60 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.22, ALogP 4.97, HBA 5, HBD 2, PSA 62.73, QED 0.7
Compound (SMILES): N#Cc1cnc(-c2cccnc2)nc1N1C[C@@H]2C[C@H]1CN2c1cccc(F)c1
InChIKey: JQKOPVBTPUJVHP-OALUTQOASA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged p110delta/untagged full-length p85alpha expressed in baculovirus infected Sf21 cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 372.41, ALogP 3.02, HBA 6, HBD 0, PSA 68.94, QED 0.7
Compound (SMILES): Cc1c(Cc2ccc(C(F)(F)F)cc2Cl)c[nH]c1C(=O)NC1CC1
InChIKey: WIVCUYZEPXCSLX-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged human DHODH expressed in Escherichia coli BL21(DE3) cells using L-DHO as substrate by DCIP dye based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.78, ALogP 4.48, HBA 1, HBD 2, PSA 44.89, QED 0.83
Compound (SMILES): Cc1[nH]c(C(F)(F)F)cc1C(=O)O
InChIKey: FZYQYTJVKWEWQJ-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 193.12, ALogP 2.04, HBA 1, HBD 2, PSA 53.09, QED 0.72
Compound (SMILES): CC(C)NC(=O)C1CCC(n2/c(=N/C(=O)c3ccc(F)cc3)[nH]c3ccc(Cn4cncn4)cc32)CC1
InChIKey: BYWLRPDLDOTCCY-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of sepiapterin reductase (unknown origin)
Measurement: IC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 503.58, ALogP 3.75, HBA 6, HBD 2, PSA 109.96, QED 0.42
Compound (SMILES): CCN(CCNC(C)=O)c1cc(C)nn2c(-c3ccc(OC)c(OC)c3)c(C)nc12
InChIKey: YHQPNZULHYKCRK-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 411.51, ALogP 2.99, HBA 7, HBD 1, PSA 80.99, QED 0.61
Compound (SMILES): CC1CCN(c2nc(C(C)(C)C)ccc2CNC(=O)Cc2ccc3c(c2)CCC3)CC1
InChIKey: BOSTVQRPJAKMDO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human TRPV1 expressed in CHOK1 cells by FLIPR assay
Measurement: Ki = 39.9 nM (pChEMBL 7.400000095367432)
Descriptors: MW 419.61, ALogP 4.96, HBA 3, HBD 1, PSA 45.23, QED 0.74
Compound (SMILES): CC(=O)N1CCC(c2nsc(Nc3ncc(Sc4ccccn4)cc3Oc3cccnc3C)n2)CC1
InChIKey: WITGITFYEMHCEZ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 519.66, ALogP 5.44, HBA 10, HBD 1, PSA 106.02, QED 0.34
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)C1(c2ccc(OCc3ccccc3)cc2)CCCC1
InChIKey: IXMWLTXJOWOLAW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at GAL-4 fused RORgammat (unknown origin) expressed in Jurkat cells by luciferase reporter gene assay
Measurement: EC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 410.51, ALogP 5.65, HBA 3, HBD 0, PSA 43.37, QED 0.49
Compound (SMILES): CN1CCN(c2ccc3nc(-c4ccc5nc(CNC(=O)CCN6CCN(CCC(=O)NCc7nc8ccc(-c9nc%10ccc(N%11CCN(C)CC%11)cc%10[nH]9)cc8[nH]7)CC6)[nH]c5c4)[nH]c3c2)CC1
InChIKey: GLGOCBROLJWJMN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase expressed in Escherichia coli Rosetta assessed as reduction in 3' end processing activity using [32P]-labelled U5B/U5A DNA as substrate measured after 2 hrs by polyacrylamide gel electrophoresis method
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 917.14, ALogP 4.36, HBA 12, HBD 6, PSA 192.36, QED 0.09
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CS[C@H](Cc1ccccc1)C(=O)NCCc1cccnc1)Cc1ccccc1
InChIKey: WMAJRQYZQMKYGY-KAYWLYCHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human full length CYP3A4 assessed using 7-benzyloxy-4 (trifluoromethyl)coumarin as substrate preincubated for 20 mins in presence of NADPH followed by substrate addition and measured for 2 mins by fluorometric analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 519.71, ALogP 5.22, HBA 5, HBD 2, PSA 80.32, QED 0.34
Compound (SMILES): C[C@H](Oc1ccc(C#N)c(Cl)c1C(=O)N1Cc2cn(-c3ccc(F)cn3)nc2C1)C(F)(F)F
InChIKey: MKIWATPNTUGKEL-NSHDSACASA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Inhibition of GlyT1 in rat primary cortical neurons assessed as reduction in radiolabeled glycine uptake by scintillation proximity assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 479.82, ALogP 4.42, HBA 6, HBD 0, PSA 84.04, QED 0.52
Compound (SMILES): COc1ccc(Cn2cnc3sc(-c4ccnc(N)c4)cc3c2=O)cc1
InChIKey: SPSBHWFPYKOIAX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human ROCK1 (17 to 535 residues) using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK as substrate incubated for 40 mins in presence of [gamma-33P]ATP by radiometric scintillation assay
Measurement: IC50 = 1445 nM (pChEMBL 5.840000152587891)
Descriptors: MW 364.43, ALogP 3.16, HBA 7, HBD 1, PSA 83.03, QED 0.6
Compound (SMILES): CC(C)(CCc1ccc(O)cc1)NCC(O)c1cc(O)cc2c1OCC(=O)N2.Cl
InChIKey: QIGFOCWFSISOEJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoreceptor overexpressed in human HEK293 cells assessed as cAMP accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 0.03981 nM (pChEMBL 10.399999618530273)
Descriptors: MW 386.45, ALogP 2.46, HBA 6, HBD 5, PSA 111.05, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)N(Cc1ccccc1)Cc1ccccc1[N+](=O)[O-]
InChIKey: IWNGRHSWCRSUJT-NTCAYCPXSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to human wlid-type alpha-synuclein by SPR analysis
Measurement: Kd = 47.34 nM (pChEMBL 7.329999923706055)
Descriptors: MW 390.41, ALogP 4.98, HBA 3, HBD 0, PSA 63.45, QED 0.32
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2C[C@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)CC[C@@H]2C)cc1
InChIKey: FPBKUBUKBWJEMH-FXAWDEMLSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA1 expressed in baculovirus infected Sf9 insect cells using FRET-labeled Ser/Thr 12 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 = 73.2 nM (pChEMBL 7.130000114440918)
Descriptors: MW 539.73, ALogP 5.95, HBA 8, HBD 2, PSA 100.36, QED 0.27
Compound (SMILES): CCN(CCc1ccccc1)C1CCc2ccsc2CC1
InChIKey: SEAFGKDECAPHQX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human recombinant GluN2B expressed in mouse L(tk-) cell membranes co-expressing GluN1a incubated for 120 mins by scintillation counting method
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 299.48, ALogP 4.56, HBA 2, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): COc1ccc(C(=O)N2[C@H](C)CN(C(=O)c3ccc4c(c3)N(C)CC4)C[C@H]2C)c(F)c1
InChIKey: GTYMBTLVJSXLQM-HZPDHXFCSA-N
Target: Carbamoyl-phosphate synthase [ammonia], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P31327
Assay: Allosteric inhibition of His-tagged CPS1 (unknown origin) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ADP level preincubated for 20 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 425.5, ALogP 3.2, HBA 4, HBD 0, PSA 53.09, QED 0.76
Compound (SMILES): NC(=O)c1ccc(-c2cc(C(=O)O)cc(C(=O)Nc3nc4cc(C(F)(F)F)ccc4[nH]3)c2)cc1
InChIKey: HHJSIMNCOUNGLG-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of MRS4174 binding to human P2Y14R expressed in CHO cells pre-incubated for 30 mins before MRS4174 addition and further incubated for 30 mins at pH 7.4 by flow cytomtery based competitive fluorescence assay
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 468.39, ALogP 4.3, HBA 4, HBD 4, PSA 138.17, QED 0.35
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N3C[C@H](F)C[C@H]3C(=O)N[C@@H](CCc3ccccc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)cccc12
InChIKey: OQJYHUBBRXPATG-NGXSIQFZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain (1 to 148 residues) (unknown origin) by isothermal calorimetric analysis
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 683.81, ALogP 1.96, HBA 7, HBD 6, PSA 198.02, QED 0.08
Compound (SMILES): O=C(c1ccc(N2N=C(c3cccc(Cl)c3)CC2c2cccc3ccccc23)cc1)N1CCOCC1
InChIKey: PBALXRFDKIARNK-UHFFFAOYSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC (unknown origin) assessed as inhibition of APC-Asef protein-protein interaction after 2 hrs by fluorescence polarization immunoassay
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 496.01, ALogP 6.32, HBA 4, HBD 0, PSA 45.14, QED 0.33
Compound (SMILES): CC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(C(=O)NO)cc1
InChIKey: ITCOJMPKEZPNDL-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His-tagged and N-terminal GST-tagged full length human HDAC3 expressed in baculovirus expression system co-expressed with human NCOR2 using FAM-RHKK(Ac)-NH2 substrate incubated for 3 hrs by EMSA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 420.31, ALogP 4.4, HBA 3, HBD 2, PSA 69.64, QED 0.44
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1nnc(-c2cc3ccccc3nc2OC)o1
InChIKey: HRXLSMMDRVPISZ-NOZRDPDXSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 533.67, ALogP 5.11, HBA 8, HBD 1, PSA 110.45, QED 0.32
Compound (SMILES): CCNS(=O)(=O)c1ccccc1Nc1ncnc(Nc2ccc(N3CCN(C)CC3)c(OCC(=O)OCC)c2)n1
InChIKey: DLTQNAKLSFKRIU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of N-terminal GST-tagged human FGFR3 cytoplasmic domain (436-806 end amino acids residues) expressed in baculovirus expression system preincubated for 30 to 120 mins followed by incubation with substrate and ATP for 30 mins by off-chip mobility shift assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 570.68, ALogP 2.35, HBA 12, HBD 3, PSA 150.91, QED 0.27
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(COc4ccc5ccc(=O)oc5c4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: HHWXKVDESUCOTK-QXAKKESOSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA7 pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 467.44, ALogP 0.64, HBA 11, HBD 2, PSA 154.47, QED 0.39
Compound (SMILES): C=C(C#N)C(O)c1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)cc1
InChIKey: PVDVXVZXCRACGR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) in presence of ATP at Km concentration by caliper assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 359.39, ALogP 2.86, HBA 6, HBD 2, PSA 103.31, QED 0.68
Compound (SMILES): CCNS(=O)(=O)CCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: OPLHEFUSERQLPR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 60 mins by fluorescence based assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 451.28, ALogP 1.57, HBA 8, HBD 4, PSA 141.74, QED 0.21
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)O[C@H]1CN2CCC1CC2
InChIKey: UVVAXSWZJPKXLR-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor transiently expressed in HEK293T cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 322.41, ALogP 4, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): Clc1cccc(-c2csc(N/N=C/c3ccc4ccc5cccc6ccc3c4c56)n2)c1
InChIKey: HRASUUPBAPGGPI-CCVNUDIWSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 437.96, ALogP 7.81, HBA 4, HBD 1, PSA 37.28, QED 0.17
Compound (SMILES): Cc1ccccc1Nc1nc(Nc2ccc(N3CCCN(C)CC3)cc2)ncc1Cl
InChIKey: DDXMAMOZRKENDB-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal His-tagged CDK6/cyclinD3 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 60 mins by ADP-glo assay
Measurement: IC50 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 422.96, ALogP 5.07, HBA 6, HBD 2, PSA 56.32, QED 0.6
Compound (SMILES): Cc1cc(C)c(-c2ccccn2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: LMWKVXVABNCJLY-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of SMO-mediated Hedgehog signaling pathway in mouse C3H10T1/2 cells assessed as reduction in sonic hedgehog-induced osteoblast differentiation by measuring alkaline phosphatase activity incubated for 72 hrs
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 409.49, ALogP 5.59, HBA 4, HBD 1, PSA 64.11, QED 0.45
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1cocn1
InChIKey: SCLOQWUULAWDOK-OAHLLOKOSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 3.66 nM (pChEMBL 8.4399995803833)
Descriptors: MW 324.34, ALogP 2.88, HBA 7, HBD 1, PSA 82.18, QED 0.75
Compound (SMILES): COc1ccc2c3c1O[C@@H]1C3[C@@](O)(CC[C@H]1N(C)C(=O)/C=C/c1ccoc1)[C@H](N(CC1CC1)C(=O)C1CC1)C2
InChIKey: QROGGNJENMYTDV-KKHPCUOPSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1R (unknown origin) assessed as inhibition of orexin A-induced intracellular Ca2+ release by cell-based assay
Measurement: Ki = 1092 nM (pChEMBL 5.960000038146973)
Descriptors: MW 532.64, ALogP 3.77, HBA 6, HBD 1, PSA 92.45, QED 0.52
Compound (SMILES): CCN1CCN(Cc2ccc(O)c(C(=O)/C=C/c3cccc(-c4ccccc4)c3C)c2)CC1
InChIKey: GMHYSKFGQIAFNN-FYWRMAATSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 440.59, ALogP 5.4, HBA 4, HBD 1, PSA 43.78, QED 0.39
Compound (SMILES): O=C(NCCCN1CCC(Cc2ccccc2)CC1)c1ccc(CO[N+](=O)[O-])cc1
InChIKey: OQMCDVVXJJYRAT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 411.5, ALogP 3.47, HBA 5, HBD 1, PSA 84.71, QED 0.37
Compound (SMILES): CCc1c[nH]c(-c2cc3sccc3n2C)n1
InChIKey: MJPJJAQHDRMMKZ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 expressed in Escherichia coli using biotinylated H3K4me as substrate by TR-FRET assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 231.32, ALogP 3.19, HBA 3, HBD 1, PSA 33.61, QED 0.72
Compound (SMILES): CN(C)C(=O)C(=O)CCc1ccc(Cl)cc1
InChIKey: YDPSXPARSSHBDA-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWW9
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT2 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 239.7, ALogP 1.93, HBA 2, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): Oc1cccc(-c2nnc(-c3ccc4[nH]ccc4c3)s2)c1O
InChIKey: ZBPFKPAHAGNLNO-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 309.35, ALogP 3.76, HBA 5, HBD 3, PSA 82.03, QED 0.49
Compound (SMILES): COc1ccccc1-c1cnc2c(c1)C[C@@]1(OCCCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5
InChIKey: BESXJJIHQREVRG-QJMCPCMJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 61.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 600.76, ALogP 6.82, HBA 6, HBD 1, PSA 64.05, QED 0.21
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccco1
InChIKey: VQFBHAKCFSCIKO-ZJMAKVHZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DPDPE from Wistar rat delta opioid receptor incubated for 3 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 633.71, ALogP 0.41, HBA 8, HBD 8, PSA 244.9, QED 0.08
Compound (SMILES): CCNS(=O)(=O)c1ccccc1Nc1ncnc(Nc2ccc(N3CCN(C)CC3)c(OCCOC)c2)n1
InChIKey: HSMFQFWDPWYXBQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of N-terminal GST-tagged human FGFR3 cytoplasmic domain (436-806 end amino acids residues) expressed in baculovirus expression system preincubated for 30 to 120 mins followed by incubation with substrate and ATP for 30 mins by off-chip mobility shift assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 542.67, ALogP 2.43, HBA 11, HBD 3, PSA 133.84, QED 0.29
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CSSC[C@H](NC(=O)CCNC(=O)[C@@H](N)CCC(=O)NCCCC[C@H](C(=O)O)NC(=O)[C@H](Cc4ccc(O)cc4)NC3=O)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC1=O
InChIKey: HOYQFSSTAMVPMS-KKVIFVDVSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Antagonist activity at human alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response measured after 5 mins by two electrode voltage-clamp assay
Measurement: IC50 = 33.7 nM (pChEMBL 7.46999979019165)
Descriptors: MW 1818.08
Compound (SMILES): CC[C@@]12C=C(COC(=S)Nc3ccc(OC)cc3OC)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIKey: LHIDLRYKUSGCLC-PXJZQJOASA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of PDE1A (unknown origin)
Measurement: IC50 = 74360 nM (pChEMBL 4.130000114440918)
Descriptors: MW 503.67, ALogP 6.02, HBA 6, HBD 1, PSA 47.89, QED 0.42
Compound (SMILES): O=C(O)c1ccccc1Nc1cccc(Cl)c1-c1ccc2c(c1)OCO2
InChIKey: IJILPZQERXGIFK-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Binding affinity at recombinant human 6His-tagged FABP4 expressed in Escherichia coli BL21 DE3 by isothermal titration calorimetry
Measurement: Kd = 136.2 nM (pChEMBL 6.869999885559082)
Descriptors: MW 367.79, ALogP 5.18, HBA 4, HBD 2, PSA 67.79, QED 0.66
Compound (SMILES): COc1ccc(C(=O)N2CCN(C(=O)c3ccc(OC)cc3F)C(C)C2C)c(F)c1
InChIKey: BPXYZVDRBSTTCZ-UHFFFAOYSA-N
Target: Carbamoyl-phosphate synthase [ammonia], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P31327
Assay: Allosteric inhibition of His-tagged CPS1 (unknown origin) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ADP level preincubated for 20 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 418.44, ALogP 3.36, HBA 4, HBD 0, PSA 59.08, QED 0.76
Compound (SMILES): CCOCc1nc2c(N)nc3cc(C#N)ccc3c2n1CC(C)C
InChIKey: LKNBQOCVPQITMN-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK-Blue cells assessed as induction of NFkappaB activation by measuring increase in SEAP level by SEAP reporter gene-based UV-vis absorbance method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.4, ALogP 3.23, HBA 6, HBD 1, PSA 89.75, QED 0.78
Compound (SMILES): O=C(NO)c1ccc(NC(=O)C2(c3ccc4ccccc4c3)CCCCC2)cc1
InChIKey: JOUPAXVIROLXFA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 388.47, ALogP 4.8, HBA 3, HBD 3, PSA 78.43, QED 0.44
Compound (SMILES): COC(=O)c1ccc2nc(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)sc2c1
InChIKey: DZHVRSUZJWSLFJ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human NCI-H2122 cells expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs by cell titer Glo reagent based assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 416.46, ALogP 4.57, HBA 6, HBD 1, PSA 85.36, QED 0.38
Compound (SMILES): CCCCNC(=O)CC1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-c2c1sc(=O)n2C
InChIKey: VXISVFHPPXCIDL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of APC-labeled biotinylated-avidin from Euphorium-chelated recombinant human N-terminal GST-tagged BRD4 bromodomain 1 expressed in Escherichia coli preincubated for 15 mins followed by APC-labeled biotinylated-avidin addition and measured after 1 hr under dark condition by TR-FRET assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 484.02, ALogP 4.97, HBA 6, HBD 1, PSA 72.69, QED 0.48
Compound (SMILES): COc1ccc(CC(=O)Nc2ncc(-c3ccc(OCCCCCN4CCCC4)cc3)s2)cc1OC
InChIKey: CSYIEHANDAOGMM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P32750
Assay: Inhibition of dog serum BChE using butrylthiocholine iodide as substrate by spectrophotometry based Ellman's method
Measurement: IC50 = 9850 nM (pChEMBL 5.010000228881836)
Descriptors: MW 509.67, ALogP 5.65, HBA 7, HBD 1, PSA 72.92, QED 0.3
Compound (SMILES): COCCNC(=O)[C@H](CCc1ccccc1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1
InChIKey: LRDNILHXWHZULD-QFIPXVFZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor stably expressed in CHO cells co-expressing Galphaq16 assessed as increase in intracellular calcium mobilization measured at 1 sec intervals for 90 secs by calcium 5 dye based FLIPR assay
Measurement: EC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 522.65, ALogP 3.72, HBA 7, HBD 2, PSA 103.71, QED 0.31
Compound (SMILES): COc1cnc(C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)cn1
InChIKey: MXMPNMQUPCQQKB-VZKVVTBSSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of LMP2 in human 20S immunoproteasome using Ac-PAL-AMC as substrate after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 111.49 nM (pChEMBL 6.949999809265137)
Descriptors: MW 608.7, ALogP 0.82, HBA 9, HBD 3, PSA 172.22, QED 0.26
Compound (SMILES): CCn1cc(C(=O)N/N=C/c2ccc(Cl)cc2)c2cc(-c3nc(CN4CCCC4)cs3)ccc21
InChIKey: PJRXLZLLZSBMSM-CCVNUDIWSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX pre-incubated for 45 mins before fluorogenic substrate-3 addition and measured every minute for 30 mins by fluorescence based assay
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 492.05, ALogP 5.8, HBA 6, HBD 1, PSA 62.52, QED 0.26
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(-n2c(C)ccc2CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: WMJABWDIOMOTQD-MVJHLKBCSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST fused human VEGFR2 cytoplasmic domain (790 to 1356 (end) residues) expressed in baculovirus expression system using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 561.69, ALogP 5.25, HBA 7, HBD 2, PSA 78.84, QED 0.24
Compound (SMILES): N[C@@H](CCCCCC(=O)c1ccon1)c1cnn(-c2ccc(F)cc2)n1
InChIKey: IOAQGGPWYTVPJM-HNNXBMFYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant FLAG-tagged HDAC1 expressed in HEK293F cells using FLUOR DE LYS as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 357.39, ALogP 3.23, HBA 7, HBD 1, PSA 99.83, QED 0.47
Compound (SMILES): CCCCNc1nc(N)c2[nH]c(=O)n(CC3CCNCC3)c2n1.Cl
InChIKey: HWYWGVVIICCZDM-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells assessed as induction of NFKappaB activity after 24 hrs by SEAP reporter gene assay
Measurement: EC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 319.41, ALogP 0.91, HBA 7, HBD 4, PSA 113.65, QED 0.59
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CS[C@@H](Cc1ccccc1)C(=O)NCCc1cccnc1)Cc1cccc2ccccc12
InChIKey: GBALYMNAVPEZPA-VEEOACQBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human full length CYP3A4 assessed using 7-benzyloxy-4 (trifluoromethyl)coumarin as substrate preincubated for 2 mins followed by substrate addition and measured for 2 mins by fluorometric analysis
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 569.77, ALogP 6.37, HBA 5, HBD 2, PSA 80.32, QED 0.21
Compound (SMILES): CN(C)C1CCc2c(cccc2-c2cccc(C(F)(F)F)c2)C1
InChIKey: WIVVPFJPUGMXGZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-carboxamidotryptamine from human 5-HT1A receptor expressed in HEK293T cell membranes incubated for 90 mins by scintillation counting method
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 319.37, ALogP 4.79, HBA 1, HBD 0, PSA 3.24, QED 0.77