lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CN(c2nc(-c3cnn(C)c3)cnc2C#N)CCN1C(=O)C1CC1
InChIKey: GLCGTMKCHJYJFD-GFCCVEGCSA-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 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 351.41, ALogP 1.2, HBA 7, HBD 0, PSA 90.94, QED 0.83
Compound (SMILES): CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C(=O)CCC(=O)O)CC2)cc1
InChIKey: QMSDKKZIDNNIGC-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 = 317.3 nM (pChEMBL 6.5)
Descriptors: MW 513.61, ALogP 4.43, HBA 4, HBD 2, PSA 99.18, QED 0.46
Compound (SMILES): COc1ncc2cc1S(=O)(=O)NCCN(C)Cc1ccc3c(c1)N2CCO3
InChIKey: ACUFGEYZFYJIJB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 390.47, ALogP 1.34, HBA 7, HBD 1, PSA 84, QED 0.79
Compound (SMILES): Cc1cnc(-c2ccc(OC(F)(F)F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O
InChIKey: GYNMVDMBFKGCCR-QGZVFWFLSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Modulator activity at GAL4-fused human PPARdelta LBD (128 to residue at C-terminus) transfected in African green monkey CV1 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 476.5, ALogP 6.08, HBA 5, HBD 1, PSA 73.58, QED 0.34
Compound (SMILES): COc1ccccc1-c1nnc(-c2ccc(C(=O)NNS(=O)(=O)c3ccc(F)cc3)cc2)o1
InChIKey: KFPCCKSCPNCHNG-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-d-glucuronide as substrate after 30 mins by spectrophotometric analysis
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 468.47, ALogP 3.17, HBA 7, HBD 2, PSA 123.42, QED 0.4
Compound (SMILES): O=C(CN1CN(c2ccccc2)C2(CCN(C(=O)c3cnc4[nH]ncc4c3)CC2)C1=O)NCC(F)(F)F
InChIKey: SYDKMYUOXNXPAU-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: In Vitro Binding Assay for DDR1: This assay is based on the intracellular domain of the DDR1 protein which contains the kinase active site. The recombinant protein additionally carries a GST-tag that can be recognized by an Eu-labeled anti-GST antibody. A tracer compound binding to the active site is labeled with a dye so that a FRET donor acceptor pair can be formed. Excitation energy absorbed by the Europium complex (350 nm flash light or pulsed laser) is transferred to a suitable fluorescent dye, if it is in close proximity. Compounds binding competitively with the tracer molecule will displace the bound tracer molecules and reduce the FRET signal in a dose dependent manner. Due to the long lifetime of the Eu excited state, the emission of the donor and the acceptor can be measured in time-gated mode such that most of the intrinsic fluorescence contributions have already decayed. This results in high sensitivity, excellent reproducibility and high data quality. This sensitive detection method enables protein concentrations below 20 nM.Protein, tracer and labeled antibody were obtained from commercial sources. The assay was performed in 384 low volume microtiter-plates with a final volume of 15 μl. Dose response curves were generated from 16 compound dilutions in DMSO as solvent compound dilutions, a solution containing protein and labeled antibody, and a solution containing the tracer which is added in the last step. The fluorescence of donor and acceptor were then measured after one hour incubation at room temperature. Every assay run was quality-controlled with dose response curves for two reference compounds.
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 515.5, ALogP 1.92, HBA 6, HBD 2, PSA 114.53, QED 0.54
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C(c2ccccc2)c2ccccc2)NC1=O
InChIKey: GSDBLBQJZMLPOE-RDUGUYLASA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Binding affinity to 6x-His-tagged human EphA2 ecto-domain residues (Lys27 to Asn529 residues) expressed in HEK293 cells incubated for 60 mins by fluorescence polarization assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 2400.89
Compound (SMILES): Nc1cc(-c2cc3c(=O)n(Cc4cccc(F)c4)cnc3s2)ccn1
InChIKey: OXWFDKJEHLGZPM-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 352.39, ALogP 3.29, HBA 6, HBD 1, PSA 73.8, QED 0.61
Compound (SMILES): CC[C@@]12C=C(COC(=S)Nc3ccc(C)cc3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIKey: UFGKTUSMOVJXPS-IAPPQJPRSA-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 = 42270 nM (pChEMBL 4.369999885559082)
Descriptors: MW 457.64, ALogP 6.31, HBA 4, HBD 1, PSA 29.43, QED 0.47
Compound (SMILES): CCCC(=O)Nc1ccc2c(c1)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3
InChIKey: WMYHWQZCZLJFGR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-WAY100635 from human 5-HT1A receptor expresssed in stable CHO cell membrane incubated for 90 mins by microbeta counting method
Measurement: Ki = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 380.49, ALogP 4.19, HBA 4, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): CN1CCC(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1
InChIKey: WMXRORWJJKXGBH-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 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 489.54, ALogP 7.7, HBA 2, HBD 1, PSA 40.54, QED 0.32
Compound (SMILES): CCOc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(Br)ccc3nc2OC)c2c(OC)cncc2OC)cc(OC(C)C)n1
InChIKey: WGLRETNIJJMTQP-CQTOTRCISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 669.62, ALogP 5.97, HBA 10, HBD 1, PSA 108.29, QED 0.17
Compound (SMILES): C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccccc24)C3)C[C@H]1CC#N
InChIKey: OBKBMFMBHWUYHS-RPBOFIJWSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in ERK phosphorylation incubated for 3 hrs by in-cell western method
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 551.7, ALogP 3.78, HBA 8, HBD 0, PSA 88.83, QED 0.41
Compound (SMILES): Nc1nc2nc(SCc3ccccc3)nc(NCCN3CCOCC3)c2s1
InChIKey: IKBYMGUQKHRCTE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.55, ALogP 2.7, HBA 9, HBD 2, PSA 89.19, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3cccc(F)c3)CC2)cc1
InChIKey: YBCUNRWDUZQOAB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 391.42, ALogP 1.07, HBA 4, HBD 1, PSA 100.78, QED 0.85
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: UQTCOSRFOINFNG-FSJACQRISA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ measured after 90 mins by scintillation counting analysis
Measurement: Ki = 2.042 nM (pChEMBL 8.6899995803833)
Descriptors: MW 925.11, ALogP -3.04, HBA 12, HBD 18, PSA 440.77, QED 0.02
Compound (SMILES): O=C1c2cc(O)ccc2C(=O)c2c1nnn2-c1cc(F)c(-c2ccccc2F)c(F)c1
InChIKey: JZHIZGJVILOKEY-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and CoQ10 as co-substrate preincubated for 30 mins followed by substrate addition by DCIP coupled microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 421.33, ALogP 3.83, HBA 6, HBD 1, PSA 85.08, QED 0.47
Compound (SMILES): CCCCn1c(=O)c(C(=O)NC23CC4CC(CC(O)(C4)C2)C3)c(O)c2nn(C)cc21
InChIKey: CXGFXVRXQHUAPP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55,940 from recombinant human CB1R expressed in HEK293 cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 414.51, ALogP 2.05, HBA 7, HBD 3, PSA 109.38, QED 0.69
Compound (SMILES): Cl.O=C1COc2c(cc(O)cc2C(O)CNCCc2ccc(F)cc2)N1
InChIKey: VGIWVDUONMTEEN-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 = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 346.36, ALogP 1.73, HBA 5, HBD 4, PSA 90.82, QED 0.6
Compound (SMILES): Cc1cccc(-c2nn(CC(=S)Nc3cccc(C#N)c3)cc2-c2ccnc3ccccc23)n1
InChIKey: LZKXCQQNNYURRI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human p38alpha expressed in Escherichia coli
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 460.57, ALogP 5.78, HBA 6, HBD 1, PSA 79.42, QED 0.34
Compound (SMILES): CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@H](CO)CCCCCCc3cncnc3)nc12
InChIKey: MJHBAWMQTNXWKG-DEOSSOPVSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 487.65, ALogP 5.22, HBA 8, HBD 3, PSA 100.26, QED 0.21
Compound (SMILES): Oc1ccc(-c2cc3c(s2)CCC(NCCCc2ccccc2)CC3)cc1
InChIKey: AXGBTJWSECLUHH-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 377.55, ALogP 5.59, HBA 3, HBD 2, PSA 32.26, QED 0.43
Compound (SMILES): CCNS(=O)(=O)c1cccc(Nc2cc(Oc3cn(C4CC4)nc3C3CCOCC3)ccn2)c1
InChIKey: MTDNVHZNAWOZSL-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 483.59, ALogP 4.34, HBA 8, HBD 2, PSA 107.37, QED 0.47
Compound (SMILES): Cc1cc(-c2ccc(=O)n3c2CCC3)cc2cn(C3CCNCC3)nc12
InChIKey: XRKKEBHGFUXNRC-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Displacement of 2-((1E,3E,5E)-5-(3,3-Dimethyl-1-(6-((4-(((3-methyl-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyridin-2-yl)oxy)methyl)bicyclo[2.2.2]octan-1-yl)amino)-6-oxohexyl)-5-sulfoindolin-2-ylidene)penta-1,3-dien-1-yl)-1-ethyl-3,3-dimethyl-5-sulfo-3H-indol-1-ium trifluoroacetate from biotinylated human TLR8 extracellular domain (27 to 827 residues) expressed in Drosophila S2 cells after 30 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 348.45, ALogP 3.04, HBA 5, HBD 1, PSA 51.85, QED 0.77
Compound (SMILES): Cc1cccc(-n2nc(C)c3cc(C(=O)c4ccccc4O)cnc32)c1
InChIKey: IFPGPSSEWNEIJM-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of sepiapterin reductase (unknown origin)
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 343.39, ALogP 3.97, HBA 5, HBD 1, PSA 68.01, QED 0.57
Compound (SMILES): CCOC(=O)c1cc(-c2cn(Cc3ccc(F)cc3)cc2-c2ccc(OCc3ccccc3)cc2)n[nH]1
InChIKey: REMLIILRSJLKIJ-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 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 495.55, ALogP 6.49, HBA 5, HBD 1, PSA 69.14, QED 0.24
Compound (SMILES): Cn1cc(-c2ncc(C#N)c(N3CC4CCC(C3)N4c3cccc(F)c3)n2)cn1
InChIKey: BASGXOKNBSTXMA-UHFFFAOYSA-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 = 1033 nM (pChEMBL 5.989999771118164)
Descriptors: MW 389.44, ALogP 2.75, HBA 7, HBD 0, PSA 73.87, QED 0.69
Compound (SMILES): O=C(CCc1ccccc1)N1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13
InChIKey: PJCSQJTYHDBALX-AFEGNUHBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 4.166 nM (pChEMBL 8.380000114440918)
Descriptors: MW 490.6, ALogP 4.5, HBA 4, HBD 2, PSA 73.66, QED 0.44
Compound (SMILES): CNCCN1CCC(c2ccc3[nH]c(-c4ccccc4)c(C)c3c2)CC1
InChIKey: JCRVGHDLUZHVTN-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 overexpressed in HEK-Blue cells assessed as inhibition of ODN2006-induced NFkappaB and AP-1 activation preincubated for 30 mins followed by ODN2006 stimulation measured after 22 hrs by quanti-blue SEAP assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 347.51, ALogP 4.54, HBA 2, HBD 2, PSA 31.06, QED 0.71
Compound (SMILES): CCOc1cc(Cl)c(C(=O)Nc2nc3ccc(S(=O)(=O)CCCN4CCN(C)CC4)cc3s2)cc1N1CCO[C@H](C)C1
InChIKey: CGNPOKNBKXLUSH-HXUWFJFHSA-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 636.24, ALogP 4.24, HBA 10, HBD 1, PSA 104.31, QED 0.35
Compound (SMILES): CC(C)[C@@H](C#Cc1ccc(C(=O)NO)cc1)NC(=O)C1Cc2ccccc2O1
InChIKey: XXQPIYBTTKYKPJ-QSVWIEALSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 378.43, ALogP 2.3, HBA 4, HBD 3, PSA 87.66, QED 0.43
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(CC2CCCCO2)c1=O
InChIKey: WBUAIUWOKBUIJL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 333.39, ALogP 0.67, HBA 5, HBD 2, PSA 89.43, QED 0.83
Compound (SMILES): O=C(N[C@@H]1CCCc2c1cnn2-c1ccccc1F)c1cc(F)ccn1
InChIKey: GBIPAUKLXZCHJB-OAHLLOKOSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant human DHODH using dihydroorotic acid as substrate measured for 68 mins by DCIP based colorimetric assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 354.36, ALogP 3.35, HBA 4, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): CC(C)(C)c1cc(CNC(=O)Cc2ccc3c(c2)CCC3)n(-c2cccc(Cl)c2)n1
InChIKey: ASJJXWOSDOCWSC-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 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 421.97, ALogP 5.17, HBA 3, HBD 1, PSA 46.92, QED 0.62
Compound (SMILES): COc1cccc(-c2ccc(C(=O)N3CCC34CN(C#N)C4)cc2)c1
InChIKey: YBCOHFBVPVSPRS-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of activated human NAAA using fluorogenic PAMCA and N-4-methylcoumarin as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 333.39, ALogP 2.74, HBA 4, HBD 0, PSA 56.57, QED 0.81
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(OCCN4CCOCC4)cc3)nc3ccsc23)c1
InChIKey: LFDFWUWZMDGLIF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human N-terminal GST-tagged JAK3 (781 to end residues) expressed in baculovirus infected Sf9 cells using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 90.8 nM (pChEMBL 7.039999961853027)
Descriptors: MW 517.61, ALogP 5.06, HBA 9, HBD 2, PSA 97.84, QED 0.28
Compound (SMILES): Oc1ccc(-c2nnc(Cc3cc4ccccc4[nH]3)o2)cc1O
InChIKey: XCDZSIQSEADCEO-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 307.31, ALogP 3.22, HBA 5, HBD 3, PSA 95.17, QED 0.51
Compound (SMILES): COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIKey: BBRXKEVIJRFXNT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 493.58, ALogP 4.47, HBA 7, HBD 1, PSA 98.77, QED 0.61
Compound (SMILES): CCOC(=O)c1ncn2c(NCc3ccccc3OC)ncc(-c3ccccc3)c12
InChIKey: MYFASGJBSVCXHC-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED ( 1 to 441 residues) (unknown origin) pre-incubated for 15 mins before biotin-H3K27me3 (19 to 33 residues) addition and further incubated for 30 mins by AlphaScreen.based EED-H3K27me3 peptide competition binding assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 402.45, ALogP 4.19, HBA 7, HBD 1, PSA 77.75, QED 0.47
Compound (SMILES): Cc1noc([C@@H]2CC3(CC3)CN2C(=O)[C@@H](CC(=O)NO)CC2CCCC2)n1
InChIKey: PRFKJWIKWQFIIC-CABCVRRESA-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 = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 376.46, ALogP 2.52, HBA 6, HBD 2, PSA 108.56, QED 0.58
Compound (SMILES): COc1c(N2CC[C@@H](CN)C2)c(F)cc2c(=O)n(CCN)c(=O)n(C3CC3)c12
InChIKey: VTTBQIDFMFRPJI-NSHDSACASA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as supercoiling activity by fluorescence assay relative to control
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 391.45, ALogP 0.39, HBA 8, HBD 2, PSA 108.51, QED 0.74
Compound (SMILES): Oc1ccc([C@H]2Oc3ccc(/C=C/c4cc(O)cc(O)c4O)cc3[C@@H]2c2cc(O)cc(O)c2O)cc1
InChIKey: CDEJLNVLBXJWGL-KWQCDKRHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) assessed as decrease in p-nitrophenolate formation using using pNPP as substrate incubated for 15 mins by spectrophotometric method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 486.48, ALogP 5.06, HBA 8, HBD 7, PSA 150.84, QED 0.12
Compound (SMILES): Cc1nc(-c2nc3n(c(=O)c2O)CCOC3(C)C)nn1Cc1ccc(F)cc1
InChIKey: FJPYZRQXGCGPHQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.4, ALogP 1.97, HBA 8, HBD 1, PSA 95.06, QED 0.74
Compound (SMILES): CCN(C)c1nc(N(C)CCCN(C)C)nc2ccsc12
InChIKey: AEGXLYKLRJUAFY-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using p60 SRC(2 to 16) as substrate by CPM dye based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.47, ALogP 2.54, HBA 6, HBD 0, PSA 35.5, QED 0.79
Compound (SMILES): Cn1cc(-c2cc(NS(C)(=O)=O)c3ccn(CC4CC(F)(F)C4)c3c2)c2cc[nH]c(=O)c21
InChIKey: ALPVZNSMYCYFLG-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 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 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 460.51, ALogP 3.91, HBA 5, HBD 2, PSA 88.89, QED 0.47
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(/C=N/C(CS)C(=O)O)cc2Cl)cccc1-c1ccccc1
InChIKey: KTNFKHQYIHAKGS-XJECJHNESA-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 571.1, ALogP 7.15, HBA 6, HBD 2, PSA 91.91, QED 0.15
Compound (SMILES): Cc1nccn1-c1cc(N2CCOC[C@H]2C)nc2c(-c3ccn[nH]3)nccc12
InChIKey: ZQAZTUMBSUMOMT-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of 5'-TAMRA-labeled tracer 3',6'-bis(dimethylamino)-N-(4-{[2(1H-indol-4-yl)-6-(morpholin-4-yl)-pyrimidin-4-yl]amino}butyl)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxamide binding to recombinant human full-length N-terminal Flag-tagged ATR expressed in HEK293-6E cells co-expressing human full-length STREP-tagged ATRIP preincubated for 10 mins followed by tracer addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 375.44, ALogP 2.74, HBA 7, HBD 1, PSA 84.75, QED 0.59
Compound (SMILES): CCCS(=O)(=O)N/N=C(\C)c1nc2ccccc2[nH]1
InChIKey: CGIHPVHNJSKBOK-OQLLNIDSSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 280.35, ALogP 1.62, HBA 4, HBD 2, PSA 87.21, QED 0.64
Compound (SMILES): CN(C(=O)CC#N)C1CCN(c2ncnc3[nH]ccc23)C1
InChIKey: OHQOIXITGAQUAT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (780 to end residues) expressed in baculovirus infected Sf9 cells using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 284.32, ALogP 0.91, HBA 5, HBD 1, PSA 88.91, QED 0.9
Compound (SMILES): O=C(CSc1nccc(Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)n1)c1ccccc1
InChIKey: MXIKGRZQLQIJMW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 477.57, ALogP 4.39, HBA 8, HBD 2, PSA 113.94, QED 0.21
Compound (SMILES): CC(C)[C@@H](NC(=O)c1cc(C(F)(F)F)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2c1cccc(Cl)c1
InChIKey: QRTLPAYPYOBWKI-OAQYLSRUSA-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 582.98, ALogP 4.71, HBA 4, HBD 1, PSA 90.03, QED 0.41
Compound (SMILES): CC(=O)N1CCc2ccc(NS(=O)(=O)c3c(Cl)nc4n3CCS4)cc21
InChIKey: KJWTWGBYMTXZSW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at 5-HT6 receptor (unknown origin)
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 398.9, ALogP 2.35, HBA 6, HBD 1, PSA 84.3, QED 0.86
Compound (SMILES): C=CCOc1c(OC)cc2c3c1-c1cc(N)ccc1CC3N(C)CC2
InChIKey: WVHMHWPHKVTXSC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human D2 receptor
Measurement: Ki = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 336.44, ALogP 3.59, HBA 4, HBD 1, PSA 47.72, QED 0.68
Compound (SMILES): Cl.N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCc2ccccc2C1
InChIKey: OGZKSVRFOWLVAE-UNTBIKODSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 349.26, ALogP 3.45, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2c(cccc2-c2ccccc2Cl)C1
InChIKey: QSQZCAQYYCNBSR-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-carboxamidotryptamine from human 5-HT7A receptor expressed in HEK293 cell membranes incubated for 90 mins by scintillation counting method
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 341.93, ALogP 5.99, HBA 1, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): C=C1C(=O)O[C@H]2C3=CC[C@@H]4C(C)(C)[C@H](O)CC[C@@]4(C)[C@@H]3CC[C@@H]12
InChIKey: HDDQBEAMTQPSBC-MCZNTELGSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of TDP1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using 5'-FAM-AGGATCTAAAAGACTT-BHQ-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.44, ALogP 3.63, HBA 3, HBD 1, PSA 46.53, QED 0.42
Compound (SMILES): CN1CCN(C(=O)c2ccc(/C=C3\SC(=S)N(c4cccc(C(F)(F)F)c4)C3=O)cc2)CC1
InChIKey: AIGFDRHMPBDTIP-UYRXBGFRSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome (unknown origin) activation in LPS-primed bone marrow derived macrophage cells assessed as effect on IL-1beta production in presence of nigericin by ELISA
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 491.56, ALogP 4.5, HBA 5, HBD 0, PSA 43.86, QED 0.47
Compound (SMILES): CCOP(=O)(OCC)c1ccc(NC(=O)CCc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: MZBQFRFAWFTWNW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human full length sEH (1 to 555 residues) expressed in Escherichia coli BL21 DE3 cells assessed as reduction in 6-methoxynaphthaldehyde formation using PHOME as substrate incubated for 45 mins followed by substrate addition and measured for 45 mins by fluorescence based assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 467.5, ALogP 5.73, HBA 5, HBD 1, PSA 73.86, QED 0.34
Compound (SMILES): NC(=O)[C@@H]1CSC[C@H](c2ccc(OCc3cccc(F)c3)cc2)N1
InChIKey: YTNBCHSXTDOVIT-SJORKVTESA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of Nav1.3 (unknown origin) expressed in HEK293 cells assessed as inhibition of sodium current incubated for 3 to 3.5 mins by electrophysiology assay
Measurement: IC50 > 89125.09 nM (pChEMBL 4.050000190734863)
Descriptors: MW 346.43, ALogP 2.64, HBA 4, HBD 2, PSA 64.35, QED 0.87
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)CCCCN(C)C(=O)c1ccc3c(c1)N2CCO3
InChIKey: AREQCPMMLUKZBM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 432.5, ALogP 2.23, HBA 7, HBD 1, PSA 101.07, QED 0.74
Compound (SMILES): CCN1CCN(c2ccc(Nc3nc(-c4ccc5cn[nH]c5c4)cn4ccnc34)cc2)CC1
InChIKey: ZOAWTCISMWOTGW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using XL665-labeled peptide as substrate in presence of ATP measured after 30 mins by TR-FRET assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 438.54, ALogP 4.16, HBA 7, HBD 2, PSA 77.38, QED 0.43
Compound (SMILES): O=C(CCc1ccccc1)C(=O)NCCc1ccccc1
InChIKey: JRCFFCLOAWGFFS-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 281.36, ALogP 2.55, HBA 2, HBD 1, PSA 46.17, QED 0.79
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3nnc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: ZGTBRXCHDKWPQT-GOSISDBHSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Pulldown Assay: Jurkat cells were treated with DMSO or concentration of compound indicated. 6 hours after treatment, cells were washed and harvested by resuspending in lysis buffer (50 mM Hepes pH 7.4, 150 mM NaCl, 1% NP-40, 5 mM EDTA, protease and phosphatase inhibitors) and lysing on ice 30 minutes. Lysates were cleared by centrifugation at 15,000 rpm 30 minutes. Biotin-labeled THZ1 was added to 1 μM to lysates and rotated at 4° C. overnight. Streptavidin-agarose beads were washed and 30 μL slurry was added to each lysate and rotated for 1 hour at 4° C. Beads were washed 5 times with lysis buffer and 50 μL 2×LDS buffer was added to each sample. Samples were boiled and equal volume of protein was loaded onto gel. Gel was transferred to nitrocellulose and blotted for Cyclin K and Cyclin H.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 526.69, ALogP 4.96, HBA 9, HBD 2, PSA 113.25, QED 0.31
Compound (SMILES): CCn1cc(C(=O)N/N=C/c2ccc(OC)cc2)c2cc(-c3nc(CN4CCCCC4)cs3)ccc21
InChIKey: PXICLJJVIPQMKO-MUFRIFMGSA-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 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 501.66, ALogP 5.54, HBA 7, HBD 1, PSA 71.75, QED 0.25
Compound (SMILES): Fc1ccc(OCCCCCCN2CCCCCC2)cc1
InChIKey: QFZXPGRSMJNGJA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant full length H3R expressed in HEK293 cell membranes by Microbeta scintillation counting method
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 293.43, ALogP 4.64, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nc(C)c3c2C)cc1
InChIKey: JJAOWBPHOQZIJX-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of Atrovastatin-PEG3-FITC binding to PDEdelta (unknown origin) incubated for 60 mins by fluorescence anisotropy assay
Measurement: Kd = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 680.77, ALogP 3.09, HBA 11, HBD 3, PSA 177.39, QED 0.14
Compound (SMILES): CC[C@@]12C=C(COC(=S)Nc3ccc(Cl)cc3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIKey: OITYKNRSRKZAOQ-VPUSJEBWSA-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 = 67350 nM (pChEMBL 4.170000076293945)
Descriptors: MW 478.06, ALogP 6.65, HBA 4, HBD 1, PSA 29.43, QED 0.43
Compound (SMILES): O=C1C[C@H](Nc2ncnc3[nH]cnc23)CN1Cc1ccccc1
InChIKey: HUWOMAVUXTXEKT-LBPRGKRZSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to recombinant TNFalpha (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of TNFR1 binding to immobilized TNF-alpha pre-incubated with TNFR1 for 20 mins followed by TNFalpha addition and measured after 120 mins by ELISA
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 308.35, ALogP 1.57, HBA 5, HBD 2, PSA 86.8, QED 0.76
Compound (SMILES): CC(C)CNc1nc(-c2ccccc2)cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12
InChIKey: QGCHHJBTBVGDDZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 10 uM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 425.54, ALogP 5.02, HBA 5, HBD 2, PSA 71.32, QED 0.44
Compound (SMILES): Cc1cccc(C)c1-c1cnc2c(c1)C[C@@]1(OCCCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5
InChIKey: HHPBPMMGXGLFBZ-GYVZUEEYSA-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 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 598.79, ALogP 7.43, HBA 5, HBD 1, PSA 54.82, QED 0.21
Compound (SMILES): CC[C@@](O)(c1cn(Cc2ccc3c(Cl)cc(C(N)=O)nc3c2)nn1)C(F)(F)F
InChIKey: ZHBUJBQRVBVCFP-MRXNPFEDSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation of human mGluR2 by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.79, ALogP 2.79, HBA 6, HBD 2, PSA 106.92, QED 0.67
Compound (SMILES): Cc1nsc(N2CC3CCC(C2)C3Nc2nc3c(-c4ccc(F)c(F)c4F)cccn3n2)n1
InChIKey: IAINSZMFDDIZGX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production after 24 hrs by Alphalisa assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 471.51, ALogP 4.3, HBA 8, HBD 1, PSA 71.24, QED 0.45
Compound (SMILES): c1cc(-c2cncc3ccc(O[C@H]4CCNC4)cc23)co1
InChIKey: LWGSEHQJZNMKIO-HNNXBMFYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of recombinant human PKCzeta using biotin-KKKKRFSFKKSFK substrate and ATP incubated for 30 mins by TR-FRET method
Measurement: IC50 = 1253 nM (pChEMBL 5.900000095367432)
Descriptors: MW 280.33, ALogP 3.24, HBA 4, HBD 1, PSA 47.29, QED 0.8
Compound (SMILES): CCN1CCN(CCCNc2ccc(Oc3nc4ccccc4c4nncn34)cc2)CC1
InChIKey: MIGHANUESSBMSI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR-TK using PTK substrate after 40 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 9510 nM (pChEMBL 5.019999980926514)
Descriptors: MW 431.54, ALogP 3.51, HBA 8, HBD 1, PSA 70.82, QED 0.43
Compound (SMILES): Oc1ccc(P(=S)(c2ccccc2)c2ccccc2)cc1
InChIKey: IYQSDWDMEOSLNL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human Gal4-fused ERalpha expressed in HEK293 cells assessed as inhibition of E2-induced transcriptional activation after 24 hrs by luciferase/beta-galactosidase reporter gene assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 310.36, ALogP 3.15, HBA 2, HBD 1, PSA 20.23, QED 0.75
Compound (SMILES): CNC(=O)c1cc(C(=O)NCC(C)C)cn(Cc2ccccc2)c1=O
InChIKey: RIMDTGWDSDEJGW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 341.41, ALogP 1.64, HBA 4, HBD 2, PSA 80.2, QED 0.84
Compound (SMILES): O=C(O)C(=O)Nc1ccc(C#Cc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: RMIKMESCOHMNMH-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 349.26, ALogP 3.01, HBA 3, HBD 2, PSA 75.63, QED 0.65
Compound (SMILES): N#Cc1ccc(C#Cc2ccc(NC(=O)C(=O)O)cc2)cc1
InChIKey: DREKYVXEUFPNQZ-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 290.28, ALogP 1.98, HBA 3, HBD 2, PSA 90.19, QED 0.62
Compound (SMILES): CCOc1ccc(C(=O)N2C[C@@H](C)N(C(=O)c3ccc(OC)cc3F)[C@H](C)C2)c(F)c1
InChIKey: JDUKAXKCVNDLKI-HUUCEWRRSA-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 432.47, ALogP 3.75, HBA 4, HBD 0, PSA 59.08, QED 0.72
Compound (SMILES): O=C(NCCCN1CCC(Cc2ccccc2)CC1)c1cccc(CO[N+](=O)[O-])c1
InChIKey: UPXHVNAONRPPQC-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 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 411.5, ALogP 3.47, HBA 5, HBD 1, PSA 84.71, QED 0.37
Compound (SMILES): CC(C)n1c(=O)n(Cc2cc3cc(Cl)ccc3n2CCCS(C)(=O)=O)c2cnccc21
InChIKey: LTNYPXWVDPKAEJ-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of GFP-fused RSV 224 fusion protein infected in human HeLa cells assessed as reduction in viral replication after 3 days by laser microscopic analysis
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 460.99, ALogP 3.87, HBA 7, HBD 0, PSA 78.89, QED 0.42
Compound (SMILES): Cc1c(COc2ccc3cc(CNCCN)ccc3c2)cccc1-c1ccccc1
InChIKey: BKCADTKXOKIYMI-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.53, ALogP 5.44, HBA 3, HBD 2, PSA 47.28, QED 0.39
Compound (SMILES): CCC(=O)N1CCC(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1
InChIKey: DCHXCJQULXFMFS-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of Alexafluor488 labeled 4-(4-(1-(4-(1-(6-(4-(6-amino-3-imino-4,5-disulfo-3H-xanthen-9-yl)-3-carboxybenzamido)hexyl)-1H-1,2,3-triazol-4-yl)butyl)piperidin-4-yl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoic acid from human P2Y14 expressed in CHO cells measured after 30 mins by FACScalibur flow cytometry analysis
Measurement: IC50 = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 531.57, ALogP 8.01, HBA 2, HBD 1, PSA 57.61, QED 0.28
Compound (SMILES): CCCCCC(=O)N[C@H](C(=O)NCc1ccc(NC(=N)N)cc1)c1ccc(OCc2c(Cl)cccc2Cl)cc1.O=C(O)C(F)(F)F
InChIKey: QXLNBDFHCGFQLQ-YCBFMBTMSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Nle-Lys-Arg-Arg-Ser-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition and measured for 15 mins by FRET assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 570.52, ALogP 5.93, HBA 4, HBD 5, PSA 129.33, QED 0.1
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3CCN(S(=O)(=O)C4CC4)C[C@@H]3C(=O)NCCN(C)C)cc2c1
InChIKey: PKTCAWOZYIDOCG-ICSRJNTNSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [His[125I]]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 475.62, ALogP 1.07, HBA 5, HBD 3, PSA 114.61, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(C3CCN(S(C)(=O)=O)CC3)c12
InChIKey: BWWLIVPJMINJGC-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED ( 1 to 441 residues) (unknown origin) pre-incubated for 15 mins before biotin-H3K27me3 (19 to 33 residues) addition and further incubated for 30 mins by AlphaScreen.based EED-H3K27me3 peptide competition binding assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 523.61, ALogP 1.96, HBA 9, HBD 1, PSA 122.97, QED 0.52
Compound (SMILES): CC[C@H](NS(=O)(=O)c1ccc(-c2sc(CC(C)(C)C(=O)O)nc2CC2CCC2)c(Cl)c1)C(F)(F)F
InChIKey: VHUBIAFBCJTTBS-SFHVURJKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to RORgammat (unknown origin) assessed as dissociation constant by thermal shift binding assay
Measurement: Kd = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 553.07, ALogP 6.08, HBA 5, HBD 2, PSA 96.36, QED 0.37
Compound (SMILES): COc1cccc(Cn2cnc3sc(-c4ccnc(F)c4)cc3c2=O)c1
InChIKey: BWAHNKDMKSDWGQ-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 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 367.4, ALogP 3.72, HBA 6, HBD 0, PSA 57.01, QED 0.52
Compound (SMILES): COCCNC(=O)[C@H](C)Cn1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4Cl)c3)cc2c1=O
InChIKey: WMBOBYRMXBIEBZ-MRXNPFEDSA-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 PIP2:3PS peptide as substrate preincubated for 15 mins followed by ATP addition at Km concentration and further incubated for 150 mins by ADP-Glo assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 604.06, ALogP 3.46, HBA 9, HBD 2, PSA 141.51, QED 0.25
Compound (SMILES): CC(C)N(C(=O)c1cccc(OC(F)(F)F)c1)c1ccc(C(=O)NO)cc1
InChIKey: JTLGBSYAFABUCJ-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 382.34, ALogP 3.76, HBA 4, HBD 2, PSA 78.87, QED 0.61
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C[C@H]4OCc1cn(-c2ccc3c(c2)OCO3)nn1
InChIKey: QGEFTPIFAVQDNW-YARKDQTMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: IC50 = 7573 nM (pChEMBL 5.119999885559082)
Descriptors: MW 549.71, ALogP 6.25, HBA 8, HBD 0, PSA 84.7, QED 0.39
Compound (SMILES): CCN1CCc2nc(-c3cccc(OCC(=O)NC(C)C)c3)nc(Nc3ccc(-c4cn[nH]c4)cc3)c2C1
InChIKey: WKIUMPLZUHUCOC-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GLUT1 in human wild-type DLD1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 1578 nM (pChEMBL 5.800000190734863)
Descriptors: MW 511.63, ALogP 4.56, HBA 7, HBD 3, PSA 108.06, QED 0.3
Compound (SMILES): CC(C)Nc1cc(Nc2ccc3ncsc3c2)ncc1C(=O)NCCC(C)(C)O
InChIKey: NHLXRGNIXZDNBK-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human PBMC assessed as inhibition of LTA-induced IL-6 production preincubated for 30 mins followed by LTA-stimulation and measured after 5 hrs by ELISA
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 413.55, ALogP 4.15, HBA 7, HBD 4, PSA 99.17, QED 0.44
Compound (SMILES): COc1cc(Cn2cnc3sc(-c4ccnc(N)c4)cc3c2=O)cc(OC)c1
InChIKey: BSGMJKJCSAXOMH-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.46, ALogP 3.17, HBA 8, HBD 1, PSA 92.26, QED 0.56