lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=CNc1ccc(C(=O)O)cc1O
InChIKey: SXPILDKUHXARLZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of C-terminal FLAG-tagged human KDM5A expressed in Sf9 cells pre-incubated for 4 hrs before substrate addition and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 181.15, ALogP 0.66, HBA 3, HBD 3, PSA 86.63, QED 0.47
Compound (SMILES): O=C(NCCNc1cccc2ccccc12)C1CCN(Cc2ccccc2)CC1
InChIKey: IHAVDPSKRHMHJN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using Butyrylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.53, ALogP 4.28, HBA 3, HBD 2, PSA 44.37, QED 0.59
Compound (SMILES): COc1cc(CCNC[C@H](O)COc2cccc3ccccc23)ccc1OCCCSSCCN
InChIKey: QJSQCJQXYAAGGS-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta2 adrenoceptor expressed in CHO cell membranes
Measurement: Ki = 0.073 nM (pChEMBL 10.140000343322754)
Descriptors: MW 516.73, ALogP 4.53, HBA 8, HBD 3, PSA 85.97, QED 0.18
Compound (SMILES): Cc1ccc(Cn2cc(CCC(=O)Nc3nnc(CCCCc4nnc(NC(=O)Cc5ccccc5)s4)s3)nn2)cc1
InChIKey: LQKLRUCSDCNRDH-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of N-[2-[(3',6'-dihydroxy-1-oxo-spiro[isobenzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethyl]-N'-[6-[4-[5-[[2-(2-pyridyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]pentanediamide binding to human GLS1 expressed in Escherichia coli strain BL21 (DE3)pLysS by fluorescence polarization binding assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 601.76, ALogP 4.66, HBA 11, HBD 2, PSA 140.47, QED 0.18
Compound (SMILES): Clc1ccc(C2C=C(c3cccc4ccccc34)Nc3nncn32)cc1
InChIKey: QECONAGVAZCSDA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 358.83, ALogP 5.14, HBA 4, HBD 1, PSA 42.74, QED 0.54
Compound (SMILES): OC[C@H]1CCCN1Cc1ccc(COc2cccc(OCc3ccc(F)cc3)c2)cc1
InChIKey: PQBVBVYYHUDOMV-XMMPIXPASA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GFP-tagged SK1 (unknown origin) expressed in HEK293 cells using Sph as substrate measured after 30 mins in presence of [gamma32P]ATP by Cerenkov counting analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 421.51, ALogP 4.94, HBA 4, HBD 1, PSA 41.93, QED 0.53
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2C[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@](O)(CN)C2)c(Cl)c1
InChIKey: TVOGDPWVBCCZIN-ROUUACIJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by Qpatch assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 490.39, ALogP 1.4, HBA 7, HBD 2, PSA 141.56, QED 0.65
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(Cc2ccc(Cl)nc2)c2ccccc12
InChIKey: FUHKXACWJFMNDQ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) (catalytic domain 157 to 852 residues) expressed in Escherichia coli BL21 using H3K4me1 as substrate incubated for 1 hr by horse-radish peroxidase/amplex red-based fluorescence method
Measurement: IC50 = 5903 nM (pChEMBL 5.230000019073486)
Descriptors: MW 368.82, ALogP 3.5, HBA 5, HBD 1, PSA 64.35, QED 0.43
Compound (SMILES): N#CN1CC[C@@H](N2CCN(c3ccc(N4CCOCC4)c(Cl)c3)S2(=O)=O)C1
InChIKey: BANTVDYRDKWAAI-OAHLLOKOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 411.92, ALogP 1.1, HBA 6, HBD 0, PSA 80.12, QED 0.69
Compound (SMILES): Cc1cc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)c(=O)n(C)c1C
InChIKey: JNKURFBMRFPJJU-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 492.53, ALogP 4.45, HBA 6, HBD 1, PSA 87.36, QED 0.57
Compound (SMILES): CCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3cc(C(=O)O)ccc3OC)o2)C1=O
InChIKey: XRUFVKCPMYREJZ-SXGWCWSVSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of human EAAT1 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 5 mins by liquid scintillation counting method
Measurement: IC50 = 10715.19 nM (pChEMBL 4.96999979019165)
Descriptors: MW 431.42, ALogP 3.25, HBA 8, HBD 1, PSA 123.35, QED 0.52
Compound (SMILES): OCC1(Nc2nc(-c3cn[nH]c3)nc3cnccc23)CC1
InChIKey: OCPJMPLZBZQYJM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 282.31, ALogP 1.35, HBA 6, HBD 3, PSA 99.61, QED 0.67
Compound (SMILES): COc1cccc(C(F)(F)F)c1CN1C(=O)CC[C@@H]1C(=O)NC(Cc1ccccc1)C(=O)C(N)=O
InChIKey: JLNLCZLWFILKEW-QRWMCTBCSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of Cal1 (unknown origin)
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 491.47, ALogP 1.99, HBA 5, HBD 2, PSA 118.8, QED 0.52
Compound (SMILES): NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc(-c2ccc(N3CCOCC3)cc2)cc1
InChIKey: MHROCFGPXVNJFS-BJKOFHAPSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant FLAG-tagged EML4-ALK fusion protein (unknown origin) expressed in mouse BA/F3 cells using peptide substrate and ATP incubated for 1 hr by HTRF assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 487.61, ALogP 3.5, HBA 8, HBD 4, PSA 131.42, QED 0.4
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: FBWVJZVMRWMYHH-SWPRIFSLSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2648.05
Compound (SMILES): Cc1c(N2CCN(Cc3ccc(C(F)(F)F)nc3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: YGBNLZOPUQROQD-SANMLTNESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity against human GnRH receptor expressed in HEK293 cells co-transfected with pGL4-NFAT promoter AP1-luc assessed as inhibition of 20 nM GnRH-induced NFAT activation pre-incubated for 1 hr before GnRH stimulation and measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 664.63, ALogP 4.96, HBA 8, HBD 1, PSA 89.39, QED 0.27
Compound (SMILES): Cl.N=C(N)N1CCC[C@H]1c1nc(-c2ccc(OCc3ccc(C(F)(F)F)cc3)c(C3CC3)c2)no1
InChIKey: AHUDPASSTZLZOH-FYZYNONXSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human SphK1 expressed in Saccharomyces cerevisiae KYA1 assessed as yeast growth measured after 24 hrs
Measurement: EC50 > 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 471.48, ALogP 5.24, HBA 5, HBD 2, PSA 101.26, QED 0.38
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc([C@@H](C)O)cc1
InChIKey: SPEKXEILCYOTSL-COKGOQGVSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 NL4-3 protease I84V mutant expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing natural MA/CA cleavage site as substrate preincubated for 1 hr followed by substrate addition and measured for 60 mins by FRET assay
Measurement: Ki = 0.095 nM (pChEMBL 10.020000457763672)
Descriptors: MW 590.74, ALogP 3.24, HBA 8, HBD 3, PSA 134.63, QED 0.32
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN([C@@H]2CCc4ccccc42)C3)n(C)c1=O
InChIKey: RPKMNDYYVDIVKP-CQSZACIVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells preincubated for 30 mins followed by addition of p-tyramine as substrate measured over 45 mins by Amplex Red MAO assay
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 351.41, ALogP 0.94, HBA 7, HBD 0, PSA 65.06, QED 0.65
Compound (SMILES): CCOC(=O)CCCCCCCOc1cc2oc3cc4c(c(O)c3c(=O)c2c(CC=C(C)C)c1OC)C=CC(C)(C)O4
InChIKey: XHUUSNFDYHZTAP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 (86 to 413 residues) expressed in Escherichia coli BL21 codon-plus cells using [3H]cAMP as substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 578.7, ALogP 7.64, HBA 8, HBD 1, PSA 104.43, QED 0.1
Compound (SMILES): CCCCCCC(O)(CCCCc1ccc(OS(N)(=O)=O)cc1)c1ccc(C(C)(C)C)cc1
InChIKey: WFKUSICCHJCVGC-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human placental steroid sulfatase expressed in HEK293 cells using [3H] E1S as substrate after 2 hrs by liquid scintillation counting method
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 475.7, ALogP 6.14, HBA 4, HBD 2, PSA 89.62, QED 0.34
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1
InChIKey: HVGAMVZZOIXMIG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of ALR1 (unknown origin) using sodium d-glucoronate as substrate preincubated for 10 mins followed by substrate addition by UV-spectrophotometry analysis
Measurement: IC50 = 6430 nM (pChEMBL 5.190000057220459)
Descriptors: MW 315.37, ALogP 2.19, HBA 3, HBD 2, PSA 78.51, QED 0.84
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NC(C)=O)[C@@H](C)O
InChIKey: LOGLFZNMISBFOX-HOPCWOACSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 16971 nM (pChEMBL 4.769999980926514)
Descriptors: MW 3444.21
Compound (SMILES): O=C(O)CC1(CC(=O)c2cc(O)ccc2O)C=C(CO)CCC1
InChIKey: GDMKSYLWWXXFDP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AchE (unknown origin) using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every 20 secs for 20 times by Ellman's assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 320.34, ALogP 2.23, HBA 5, HBD 4, PSA 115.06, QED 0.36
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2nnc(-c3ccc(C(=O)O)cc3)n2)cc1
InChIKey: DQACTGPZWTYTLG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate after 60 mins by fluorescence-based HPLC analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 450.54, ALogP 4.59, HBA 7, HBD 1, PSA 107.2, QED 0.36
Compound (SMILES): CC(C)(C)c1ccnc2c(NC(=O)Cc3cc(F)cc(F)c3)cnn12
InChIKey: GZNVTRMOEFAQCI-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Agonist activity at human KCNQ2/3 expressed in HEK293 cells by FLIPR based thallium influx assay
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 344.37, ALogP 3.49, HBA 4, HBD 1, PSA 59.29, QED 0.79
Compound (SMILES): COC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NCc1ccc(Br)nc1
InChIKey: JKNDKFJAHQAXII-LJAQVGFWSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 (unknown origin) using FAM-RHKK(Ac)LM as substrate measured after 60 mins by electrophoretic mobility shift assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 581.51, ALogP 5.75, HBA 6, HBD 1, PSA 69.04, QED 0.13
Compound (SMILES): C=CCOc1ccc(C(=O)/C=C/c2cc(CC=C)c(O)cc2OC)c(O)c1
InChIKey: YLECFKGLLISFQZ-JXMROGBWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate measured after 30 mins
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 366.41, ALogP 4.3, HBA 5, HBD 2, PSA 75.99, QED 0.39
Compound (SMILES): CCNC(=O)c1ccc2c(N3CC[C@H](C(=O)N4CCn5c(nnc5C(F)(F)F)C4)[C@H](C)C3)ccnc2c1
InChIKey: MRRYTEGODNMTEV-WBVHZDCISA-N
Target: 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNU6
Assay: Inhibition of CYP8B1 in human liver microsomes using 7alpha-hydroxy-4-cholesten-3-one as substrate preincubated followed by substrate addition in presence of NADPH and measured after 45 mins by ESI-MS analysis
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 515.54, ALogP 3.1, HBA 7, HBD 1, PSA 96.25, QED 0.57
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: NZGINBVYDRBRGG-YJQBKXNVSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1523.72
Compound (SMILES): CCCN(CCC/C=C/c1ccc(O)c(OC)c1)C1CCc2nc(N)sc2C1
InChIKey: DCTJWNXQZKKVMP-FNORWQNLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat D2L dopamine receptor expressed in HEK293 cell membranes after 1 hr
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 401.58, ALogP 4.5, HBA 6, HBD 2, PSA 71.61, QED 0.61
Compound (SMILES): CCCOc1ccn2c(C(C)=O)cc(-c3nc4ccc(C(=O)OC)cn4c3Nc3ccc(OC)cc3)c2c1
InChIKey: PACKOZCINZSUIY-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 48590 nM (pChEMBL 4.309999942779541)
Descriptors: MW 512.57, ALogP 5.78, HBA 9, HBD 1, PSA 95.57, QED 0.2
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N(C)CCN(C)C)c3c2)cc1NS(C)(=O)=O
InChIKey: HBMFFMBEVLZYFB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) using lipid substrate measured after 40 mins in presence of ATP by Kinase-Glo plus reagent based luminescence assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 430.53, ALogP 2.07, HBA 8, HBD 1, PSA 100.55, QED 0.58
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H]2CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(=O)N[C@@H](Cc2ccc(NC(=N)N)cc2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
InChIKey: KIWSNXGHKVWFGF-WLPDIJGFSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1612.79
Compound (SMILES): CC#CC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](CO)c4ccccc4)c23)c1
InChIKey: UTGQBDAGXBVMDH-XMMPIXPASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged human EGFR kinase domain I858R/T790M mutant (696 to 1022 residues) using EGFR L858R/T790M substrate peptide incubated for 120 mins by kinase-Glo plus luminescent kinase assay
Measurement: IC50 = 6370 nM (pChEMBL 5.199999809265137)
Descriptors: MW 488.55, ALogP 5.66, HBA 6, HBD 3, PSA 100.28, QED 0.26
Compound (SMILES): COc1cc(-c2c(O)c(=O)oc3cc(O)cc(O)c23)ccc1O
InChIKey: KVBROECPKLFFEL-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as reduction in uric acid production using xanthine as substrate after 10 mins by HPLC analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 316.26, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.54
Compound (SMILES): Cc1ccc(CSc2nc3nc(C)cc(Nc4ccc(N5CCN(C)CC5)cc4)n3n2)cc1
InChIKey: METKWJOWLKDUBQ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21(DE) using H3K4me2 substrate by amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 25780 nM (pChEMBL 4.590000152587891)
Descriptors: MW 459.62, ALogP 4.53, HBA 8, HBD 1, PSA 61.59, QED 0.43
Compound (SMILES): COc1ccc(C2c3ccsc3CCN2C(=O)Nc2ccc(F)c(C(N)=O)c2)cc1
InChIKey: OMQYIPQXWHTTIR-UHFFFAOYSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Antagonist activity at human luteinizing hormone receptor assessed as reduction in agonist-induced cAMP production preincubated for 20 mins followed by agonist solution addition after 60 mins by cell based TR-FRET assay
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 425.49, ALogP 4.17, HBA 4, HBD 2, PSA 84.66, QED 0.66
Compound (SMILES): C=CC(=O)N1CCN2c3c(cnc4cc(-c5c(O)cccc5F)c(Cl)cc34)OC[C@H]2C1
InChIKey: JTOFAQWGXSZNJH-CYBMUJFWSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP bound biotinylated human C-terminal Avi/His6-tagged KRAS G12C mutant (1 to 166 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in SOS1-mediated GDP/GTP nucleotide exchange by preventing recognition between KRAS G12C mutant and Ras binding domain of N-terminal Avi/GST-tagged Raf-1 (51 to 149 residues) preincubated for 4 hrs followed by SOS1 and GTPgammaS addition by FRET assay
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 439.87, ALogP 4, HBA 5, HBD 1, PSA 65.9, QED 0.61
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4CCO)CCCC5)n3)cc2F)cn1
InChIKey: IGNYKIASWMDUSB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 438.53, ALogP 4.25, HBA 8, HBD 2, PSA 80.79, QED 0.47
Compound (SMILES): OC(c1cccs1)c1cc2ccccc2nc1Cl
InChIKey: GCSPPESXDKZVCM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR-TK in human HeLa cells overexpressing EGFR incubated for 18 to 24 hrs by kinase assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 275.76, ALogP 4.03, HBA 3, HBD 1, PSA 33.12, QED 0.72
Compound (SMILES): COc1cccc(-c2nc(NCc3ccc(/C=C/C(=O)NO)cc3)cc3c2[nH]c2ccccc23)c1
InChIKey: SITDVMGRGUKXIB-BUHFOSPRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys (Ac)-AMC as substrate incubated for 60 mins and measured after 30 mins by fluorescence assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 464.53, ALogP 5.52, HBA 5, HBD 4, PSA 99.27, QED 0.14
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)NCC(=O)O
InChIKey: LIJCYMPNABJGLM-LREOWRDNSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 307.22, ALogP 0.11, HBA 7, HBD 4, PSA 173.79, QED 0.19
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5cccc(O)c5)cc4)c12)CCC3
InChIKey: MTVRKGBLAYSWAX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged KDR cytoplasmic domain (789 to 1356 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 399.45, ALogP 3.38, HBA 6, HBD 3, PSA 106.06, QED 0.49
Compound (SMILES): CS(=O)(=O)c1cc(Cl)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1
InChIKey: OSGUHHXXRHWXPS-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of FITC-labelled DEEEIDVVSVE from N-terminal SUMO-fused 6His-tagged WDR5 (unknown origin) (22 to 334 residues) expressed in Escherichia coli BL21(DE3) shaken for 2 mins and incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 440.72, ALogP 3.01, HBA 5, HBD 2, PSA 100.54, QED 0.76
Compound (SMILES): Cc1ccc(CNC(=O)[C@@H]2COCCCCCCOc3c(cnn3C)C(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N2)cc1
InChIKey: UUMRRQQFYWWIJF-DQEYMECFSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human hepatic cell derived 20s constitutive proteasome beta5 chymotrypsin-like activity using Suc-WLA-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 598.75, ALogP 2.15, HBA 8, HBD 4, PSA 152.68, QED 0.4
Compound (SMILES): [2H]C([2H])(N)c1ccc(S(=O)(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)s1
InChIKey: YSJCFXZRFFIJTM-ZWGOZCLVSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 20 mins by luminescence based assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 386.52, ALogP 1.82, HBA 6, HBD 1, PSA 97.54, QED 0.85
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCC(=O)NO)c3ncnc(C)c3c2)cc1NS(C)(=O)=O
InChIKey: UWMSXXROJNXEEQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant C-terminal His/FLAG-tagged HDAC1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 503.58, ALogP 3.22, HBA 9, HBD 3, PSA 152.63, QED 0.19
Compound (SMILES): Cl.Cn1cc(S(=O)(=O)N2CCN(C3(CNC(=O)c4ccc(F)cc4Cl)CCC(F)(F)CC3)CC2)nn1
InChIKey: FCTHJCBXNIEIDX-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycine addition measured after 3 hrs by scintillation proximity assay
Measurement: IC50 = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 534.99, ALogP 2.29, HBA 7, HBD 1, PSA 100.43, QED 0.61
Compound (SMILES): COc1cccc(-c2ccccc2Oc2cc(=O)n(O)c(=O)n2C)c1
InChIKey: NHCMYPOUNJBRBL-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 full length recombinant HIV1 reverse transcriptase assessed as reduction in nonspecific internal cleavage using HTS1 substrate
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 340.34, ALogP 2.25, HBA 7, HBD 1, PSA 82.69, QED 0.74
Compound (SMILES): Cc1cnc(Nc2cc(F)c(N3CCOCC3)c(F)c2)nc1-c1cc2c(o1)CCN(S(C)(=O)=O)C2
InChIKey: IKRKIGMNIAIYNJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using TK-substrate-biotin as substrate preincubated for 5 mins followed by substrate addition and measured by 30 mins by HTRF assay
Measurement: IC50 = 195.1 nM (pChEMBL 6.710000038146973)
Descriptors: MW 505.55, ALogP 3.22, HBA 8, HBD 1, PSA 100.8, QED 0.56
Compound (SMILES): CN(C)CCCNc1nc(/C=C/c2cccs2)nc2ccc(Cl)cc12
InChIKey: VDKLCEYLXXDCLA-VQHVLOKHSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 372.93, ALogP 4.88, HBA 5, HBD 1, PSA 41.05, QED 0.6
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: BIFVNBXUTVXPMR-CJVIYUEVSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as suppression of TFPI-mediated inhibition of extrinsic tenase complex by measuring factor 10a activation using S-2222 substrate in presence of FVIIa, lipidated TF, phospholipid vesicles by micro-plate reader based assay
Measurement: EC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 3544.15
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(F)c(C(=O)NC)cc3OCCO)nc2N1C1CCCC1
InChIKey: FTVMYIRRFFYFIH-GOSISDBHSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant full length human His-tagged PLK1 expressed in baculovirus expression system using ser/thr 16 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 9.97 nM (pChEMBL 8)
Descriptors: MW 486.55, ALogP 2.59, HBA 8, HBD 3, PSA 119.92, QED 0.52
Compound (SMILES): COc1cc(-c2cn(C)c3cc(C(=O)NS(=O)(=O)C4CC4)ccc23)cnc1OCC(C)C
InChIKey: CUXAPKNXWSOMEJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells after 600 secs at -60 mV holding potential by ion works barracuda population patch clamp method
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 457.55, ALogP 3.51, HBA 7, HBD 1, PSA 99.52, QED 0.56
Compound (SMILES): COc1cc(CCn2cnc3ccc(S(=O)(=O)N4CCCC4)cc3c2=O)cc(OC)c1
InChIKey: CMYPBEGQXFPIIC-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in recombinant HEK293 Tet-on cells assessed as inhibition of alpha-beta-methylene-ATP induced calcium release by fluo-4 dye based assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 443.53, ALogP 2.44, HBA 7, HBD 0, PSA 90.73, QED 0.56
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(N)=O)C(C)C)[C@@H](C)O)C(C)C
InChIKey: BLHFJSVEWSYORM-WQRPVWSNSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 3457.07
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(CC(=O)Nc5cccnc5)cc4)c12)CCC3
InChIKey: AIVHXNWKDSIIBA-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 384.44, ALogP 3.07, HBA 6, HBD 2, PSA 98.72, QED 0.56
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCc2cccc(F)c2F)C3)n(C)c1=O
InChIKey: HTJKDXYAUTYQGL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells preincubated for 30 mins followed by addition of p-tyramine as substrate measured over 45 mins by Amplex Red MAO assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 375.38, ALogP 0.77, HBA 7, HBD 0, PSA 65.06, QED 0.68
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(CC(=O)CCCCC(=O)Nc3ccn([C@@H]4O[C@H](CO)[C@@H](O)[C@@H]4O)c(=O)n3)cccn12
InChIKey: BAUDQRVYCZEXFS-HRKRDTLYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Inhibition of TSPO (unknown origin)
Measurement: IC50 = 2.13 nM (pChEMBL 8.670000076293945)
Descriptors: MW 737.25, ALogP 3.32, HBA 12, HBD 4, PSA 188.59, QED 0.12
Compound (SMILES): CNc1nc2c(c(-c3ccc4oc(N)nc4c3)nn2C(C)C)c(=O)[nH]1
InChIKey: BSEBEVLEWXFPEJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 30 mins by TR-FRET assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 339.36, ALogP 2.13, HBA 8, HBD 3, PSA 127.65, QED 0.52
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O
InChIKey: AUCIVYOSGVUBPU-XGTXAPRTSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1615.86
Compound (SMILES): COc1cc(C(=O)NCCCCC/C=[N+](\[O-])C(C)(C)C)cc(OC)c1OC
InChIKey: MZYJIEFDXWTJKL-UUYOSTAYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 5 mins followed by substrate addition measured every minute for 5 mins by Ellman's method
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 380.49, ALogP 3.38, HBA 5, HBD 1, PSA 82.86, QED 0.22
Compound (SMILES): Cc1cc(-c2cnn3c(NCC4CCOCC4)cc(NC4CCCC4)nc23)ccc1C(=O)NC1CC1
InChIKey: JLBGFOGAYWWIBO-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of full length recombinant N-terminal GST-tagged and sumo-tagged human TTK (1 to 275 residues) expressed in Escherichia coli pre-incubated for 5 mins before ATP addition by indirect ELISA
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 488.64, ALogP 4.79, HBA 7, HBD 3, PSA 92.58, QED 0.42
Compound (SMILES): CCCc1ccc(C2=NO[C@@H](C[C@](C)(C(=O)NO)S(C)(=O)=O)C2)cc1
InChIKey: OOWYDDJPFMNDQG-RHSMWYFYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Binding affinity to Pseudomonas aeruginosa PAO1 NB52019 LpxC after 60 to 420 secs by SPR method
Measurement: Kd = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 368.46, ALogP 1.83, HBA 6, HBD 2, PSA 105.06, QED 0.56
Compound (SMILES): O=C(NCc1ccccc1F)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: VCBXBSRLEDSINM-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 32330 nM (pChEMBL 4.489999771118164)
Descriptors: MW 409.49, ALogP 3.42, HBA 5, HBD 3, PSA 82.7, QED 0.39
Compound (SMILES): O=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1O)c1ccc(C(F)(F)F)cc1
InChIKey: KAUUBTVVHHYSEN-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase class 2 (SINGLE PROTEIN), Synechocystis sp. (strain PCC 6803 / Kazusa)
UniProt: Q55664
Assay: Inhibition of recombinant Synechocystis sp. PCC 6803 FBA2 expressed in Escherichia coli BL21 (DE3) using FBP as substrate measured over 5 mins
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 385.32, ALogP 3.45, HBA 5, HBD 3, PSA 104.5, QED 0.32
Compound (SMILES): O=C(Cn1c2c(c3cc(F)ccc31)CCn1nccc1-2)NCc1ccc(-c2c(F)cccc2F)cn1
InChIKey: CFUNSXZSXDNVHZ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant full length human TRKA expressed in U2OS cells using Poly(Glu:Tyr) as substrate after 30 mins by scintillation counting assay
Measurement: IC50 <= 0.9 nM (pChEMBL 9.045999526977539)
Descriptors: MW 487.49, ALogP 4.86, HBA 5, HBD 1, PSA 64.74, QED 0.39
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)NCc3ccc(-c4ccc(F)cc4)cc3)c2)ncn1
InChIKey: HMIHZJCIMAEHRN-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 428.47, ALogP 4.46, HBA 5, HBD 2, PSA 90.13, QED 0.45
Compound (SMILES): NC(=O)c1ncc(-c2ccnc(NC(=O)C3CC3)c2)[nH]1
InChIKey: SRQBECQDCCTULV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) by ADP-Glo assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 271.28, ALogP 0.92, HBA 4, HBD 3, PSA 113.76, QED 0.77
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCOCCOCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: QWAXIXJFJWHJOJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured for 3 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 663.86, ALogP 7.08, HBA 8, HBD 1, PSA 90.74, QED 0.11
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: CUVOTSQEZSGWBZ-LPCSYZHESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured over 2 mins by UV-Vis spectrophotometric analysis based Ellman's method
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 511.71, ALogP 6.03, HBA 4, HBD 4, PSA 95.83, QED 0.16
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(=O)Nc2nc3cc(O)c(O)cc3s2)cc1
InChIKey: SGUZQPCWMPFLFO-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of N-terminal hexa-histidine tagged Zika virus NS2B/NS3 protease expressed in Escherichia coli BL21-Gold (DE3) using fluorogenic AMC-substituted peptide boc-GRR-7-amino-4-methylcoumarin measured every 30 secs for 10 mins by fluorometric assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 393.45, ALogP 1.93, HBA 7, HBD 4, PSA 128.62, QED 0.49
Compound (SMILES): N#CCC(=O)Nc1csc(-c2ccc(Cl)c(Cl)c2)c1
InChIKey: BNLWAFFDFNDXKZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Activation of full length human 6His-tagged c-Abl expressed in baculovirus expression system using abltide as substrate after 2 hrs by IMAP assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 311.19, ALogP 4.57, HBA 3, HBD 1, PSA 52.89, QED 0.9
Compound (SMILES): NC(=O)c1ccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)cc1
InChIKey: FIMCLWAOGAFPBL-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of AAK1 (unknown origin) using Fos-Nfluc, Cfluc-kinase and rabbit reticulate lysate system after 1 hr by split luciferase assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 320.35, ALogP 2.68, HBA 3, HBD 3, PSA 100.87, QED 0.69
Compound (SMILES): Cc1nc2ccccc2nc1-c1cc2nc(N3CC[C@@H](F)C3)cc(N(C)C3CCOCC3)n2n1.Cl
InChIKey: VTTLFONIYQXDIV-UNTBIKODSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human N-terminal FLAG-tagged PDE10A (1 to 90 residues) expressed in using African green monkey COS7 cells using [3H]cAMP or [3H]cGMP as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by liquid scintillation counting method
Measurement: IC50 = 0.061 nM (pChEMBL 10.210000038146973)
Descriptors: MW 461.55, ALogP 3.81, HBA 8, HBD 0, PSA 71.68, QED 0.46
Compound (SMILES): COc1ccc2[nH]cc(C3CCN(CCN4C(=O)CC(c5c[nH]c6ccc(OC)cc56)C4=O)CC3)c2c1
InChIKey: SACBHZXWVASVNF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-imipramine from human serotonin transporter expressed in HEK293 cells membranes incubated for 30 mins by microbeta scintillation counting analysis
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 500.6, ALogP 4.39, HBA 5, HBD 2, PSA 90.66, QED 0.37
Compound (SMILES): CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)CC1c1ccc(OS(N)(=O)=O)cc1
InChIKey: SJRBAZVUQDKBBC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 3818.1 nM (pChEMBL 5.420000076293945)
Descriptors: MW 404.4, ALogP 1.87, HBA 7, HBD 1, PSA 145.2, QED 0.59
Compound (SMILES): O=C(NO)C(c1ccc(-c2ncc(C(F)(F)F)cn2)cc1)c1ccccc1F
InChIKey: LMGDHGQJJLEAPQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from recombinant human ERG after 60 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.32, ALogP 3.94, HBA 4, HBD 2, PSA 75.11, QED 0.4
Compound (SMILES): C[C@H]1CN(Cc2c(Cl)cccc2Cl)C[C@@]1(CC(=O)O)C(=O)NC1CCN(CC2CCC(F)(F)CC2)CC1
InChIKey: NDYGUVWYIVLZCY-HFJWLAOPSA-N
Target: CX3C chemokine receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49238
Assay: Antagonist activity at CX3CR1 (unknown origin) expressed in mouse B300 cells assessed as inhibition of fractalkine-induced chemotaxis incubated for 30 mins and measured after 3.5 hrs by Cell Titer assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 560.51, ALogP 5.31, HBA 4, HBD 2, PSA 72.88, QED 0.45
Compound (SMILES): CC(C)(CC(=O)O)NC(=O)CC(C)(C)Nc1nc(-c2ccncc2)nc2cnccc12
InChIKey: WCQPMDZTXCNBCS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 422.49, ALogP 3.04, HBA 7, HBD 3, PSA 129.99, QED 0.5
Compound (SMILES): COC(=O)c1sccc1S(=O)(=O)Nc1ccc2nc3n(c(=O)c2c1)CCc1c-3[nH]c2ccccc12
InChIKey: QHRULMJXLCIOFX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 506.57, ALogP 3.75, HBA 8, HBD 2, PSA 123.15, QED 0.36
Compound (SMILES): Cc1c2c(c(C)n1-c1cccc(Cl)c1)C(=O)N(CN1CCN(S(C)(=O)=O)CC1)C2=O
InChIKey: SLHDJQISKMIKNQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) assessed as suppression of PGG2 conversion to PGH2 incubated fro 2 mins by TMPD based colorimetric assay
Measurement: IC50 = 44100 nM (pChEMBL 4.360000133514404)
Descriptors: MW 450.95, ALogP 1.88, HBA 6, HBD 0, PSA 82.93, QED 0.66
Compound (SMILES): CCc1sc2ncnc(O[C@H](Cc3ccccc3)C(=O)O)c2c1-c1cccc2[nH]ccc12
InChIKey: QQOCVHHHMLXXBY-LJQANCHMSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from TEV-fused His-tagged human Mcl-1 expressed in Escherichia coliBL21(DE3) pLysS cells after 2 hrs by fluorescence polarization assay
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 443.53, ALogP 5.48, HBA 5, HBD 2, PSA 88.1, QED 0.35
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1nc(Nc2ccccc2P(C)(C)=O)c2cc[nH]c2n1
InChIKey: MADATSXKDQVKSH-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant N-terminal GST-tagged human FAK (327 to 1052 residues) expressed in baculovirus expression system using TK as substrate incubated for 50 mins in presence of ATP and measured after 1 hr by HTRF assay
Measurement: IC50 = 51.1 nM (pChEMBL 7.289999961853027)
Descriptors: MW 492.52, ALogP 4.54, HBA 8, HBD 3, PSA 104.4, QED 0.32
Compound (SMILES): O=C(C1CCC1)N1CCSC(c2ccco2)CC1
InChIKey: DZBACNPZNZMWPD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3) by PrOF NMR assay
Measurement: Kd = 330000 nM (pChEMBL 3.4800000190734863)
Descriptors: MW 265.38, ALogP 3.09, HBA 3, HBD 0, PSA 33.45, QED 0.82
Compound (SMILES): CC(C)=CC[C@H]1C[C@@]23C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(C(=O)c4ccc(C(C)C)c(O)c4)=C2OC1(C)C)C3=O
InChIKey: GJHPGOBUAGLFBB-AMOFQGLGSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of P300 (unknown origin)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 628.89, ALogP 10.01, HBA 5, HBD 1, PSA 80.67, QED 0.13
Compound (SMILES): Nc1nc(Cl)c2ncn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: DESIWVJHLARCRX-KQYNXXCUSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of purified recombinant soluble rat CD73 expressed in Sf9 cells [3H]AMP as substrate incubated for 25 mins by scintillation counting method
Measurement: Ki = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 459.68, ALogP -0.98, HBA 11, HBD 6, PSA 223.37, QED 0.23
Compound (SMILES): COc1ccc(OC)c(CCn2cnc3ccc(-c4ccc(NC(C)=O)cc4OC)cc3c2=O)c1
InChIKey: QIUZDABWOLZPEX-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in recombinant HEK293 Tet-on cells assessed as inhibition of alpha-beta-methylene-ATP induced calcium release by fluo-4 dye based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 473.53, ALogP 4.29, HBA 7, HBD 1, PSA 91.68, QED 0.41
Compound (SMILES): Cc1cc(C(=O)Nc2ccc3[nH]cnc3c2)n(Cc2csc(N3CCCCC3)n2)c1
InChIKey: LIJUHWUSTRUFTI-UHFFFAOYSA-N
Target: Dynamin-1-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: O00429
Assay: Inhibition of DRP1 (unknown origin) using GTP as substrate incubated for 20 mins by malachite green reagent based colorimetric assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 420.54, ALogP 4.42, HBA 6, HBD 2, PSA 78.84, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc2[nH]c([C@@H](N)C(C)(C)C(N)=O)nc2c1
InChIKey: LRVZVLLBGQIXOZ-GFCCVEGCSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 expressed in HEK cells by patch-clamp electrophysiology method
Measurement: IC50 = 797 nM (pChEMBL 6.099999904632568)
Descriptors: MW 288.4, ALogP 2.37, HBA 3, HBD 3, PSA 97.79, QED 0.81
Compound (SMILES): O=C1NC(=S)N/C1=C/c1ccc(-c2ccccc2Cl)o1
InChIKey: MDWYQYJBHPWFDF-YRNVUSSQSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human GSK-3alpha S449A mutant (2 to end residues) using phospho GS2 peptide as substrate after 40 mins in presence of [gamma-33ATP] by scintillation counting method
Measurement: IC50 = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 304.76, ALogP 2.95, HBA 3, HBD 2, PSA 54.27, QED 0.66
Compound (SMILES): CC(=O)N1CCN(C(=O)C2(NC(=N)Nc3ccc(C)cc3)CCCCC2)CC1
InChIKey: NFVVPTQVHGBUAA-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant human C-terminal His6-tagged ERAP1 expressed in baculovirus infected BTA-TN-5B1-4 insect cells using L-AMC as substrate measured after 1 hr by fluorescence assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 385.51, ALogP 2.32, HBA 3, HBD 3, PSA 88.53, QED 0.55