lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: DCHRTHMIHVEUAK-VVMSXERCSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 3772.31
Compound (SMILES): Cc1noc(C)c1-c1cc(-c2c(C3CC3)n[nH]c2C)c2[nH]c(C3CC3)nc2c1
InChIKey: MHCNUSUVPSSPQA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of biotin-labelled tetra-acetylated Histone H4 peptide binding to recombinant human N-terminal TEV-cleavable hexa-histidine tagged BRD4 bromodomain1 after 60 mins by HTRF assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 373.46, ALogP 5.29, HBA 4, HBD 2, PSA 83.39, QED 0.51
Compound (SMILES): C[C@@H]1OCC2(CCN(c3nc4[nH]nc(-c5ccncc5)c4c(=O)n3C)CC2)[C@@H]1N
InChIKey: UJQCIAXBNGUOIB-BLLLJJGKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of of SHP2 in human KYSE520 cells assessed as suppression of ERK phosphorylation after 2 hrs by AlphaScreen SureFire Phospho-ERK1/2 assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 395.47, ALogP 1.05, HBA 8, HBD 2, PSA 114.95, QED 0.67
Compound (SMILES): O=C(Nc1cccc(OC[C@H]2CCCN2)n1)Nc1csc(-c2ccncc2)n1
InChIKey: KJAMWKJQNWQDRV-CQSZACIVSA-N
Target: CDK2/Cyclin-E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of recombinant CDK2/Cyclin E2 (unknown origin) expressed in baculovirus expression system using biotinylated-histone H1 as substrate measured after 60 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 396.48, ALogP 3.37, HBA 7, HBD 3, PSA 101.06, QED 0.59
Compound (SMILES): CN(Cc1cncnc1)S(=O)(=O)c1ccccc1Nc1cc(-c2ccc3ccn(C)c3c2)c2nccnc2c1
InChIKey: XTXOJIBMCDCSSE-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 in human HCT116 cell lysates assessed as reduction in glycolytic-flux induced fructose-2,6-bisphosphate formation using fructose-6-phosphate as substrate treated with cells prior to glucose stimulation followed by PFK1 and substrate addition and measured at 0.5 mins interval for 45 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 535.63, ALogP 5.14, HBA 8, HBD 1, PSA 105.9, QED 0.3
Compound (SMILES): N#Cc1c(/N=C/c2ccccc2)c(C(=O)Nc2ccc(Br)cc2)n2c1CCC2
InChIKey: GJDCXYCPFAYSCH-AFUMVMLFSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 using arachidonic acid as substrate incubated for 2 mins by ELISA method
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 433.31, ALogP 5.07, HBA 4, HBD 1, PSA 70.18, QED 0.58
Compound (SMILES): Cc1cccc(CNCC2CCN(Cc3ccccc3Cl)CC2)c1
InChIKey: JFSVPTKSONMNBC-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human DEF3-RLuc fused CXCR4 receptor expressed in HEK293T cells co-expressing DEF3-Beta-arrestin-2-mVenus assessed as inhibition of CXCL12-induced beta-arrestin2 recruitment preincubated for 60 mins followed by CXCL12 addition measured after 20 mins by BRET assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 342.91, ALogP 4.65, HBA 2, HBD 1, PSA 15.27, QED 0.82
Compound (SMILES): S=c1nc(-c2ccc(Cl)cc2)cc(-c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)[nH]1
InChIKey: XKZFZDRNMFBOTH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as decrease in prostaglandin production using arachidonic acid as substrate pretreated for 15 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 547.08, ALogP 8.56, HBA 5, HBD 1, PSA 55.73, QED 0.2
Compound (SMILES): COc1ccc(NC(=O)c2ccc3c(c2)C(=O)OC3=O)c(C(=O)O)c1
InChIKey: ONXNGHVWQQTRFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 77.3 nM (pChEMBL 7.110000133514404)
Descriptors: MW 341.28, ALogP 1.96, HBA 6, HBD 2, PSA 119, QED 0.64
Compound (SMILES): COc1cc2ccccc2cc1Cn1cnc2sc3c(c2c1=O)CCC(NCc1cccnc1)C3
InChIKey: BWKVOBSKNFNNHP-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of SIRT2 (unknown origin)
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 482.61, ALogP 4.71, HBA 7, HBD 1, PSA 69.04, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2nc(Cl)nc(Nc3ccccc3)n2)cc1
InChIKey: WILMLGPZDCLMNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 419.85, ALogP 2.56, HBA 7, HBD 4, PSA 151.99, QED 0.5
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: YVNMXPBZTCKXSZ-ZCRCKUKRSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1766.08
Compound (SMILES): COc1cc(/C=C/C(=O)OC[C@H](C)CN(C)CCCOC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIKey: LIKHRVMXMRBYQT-CTDFXDFQSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in MDCK cells assessed as increase in calcein-AM accumulation incubated for 30 mins by calcein-AM dye based fluorescence assay
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 575.66, ALogP 4.11, HBA 11, HBD 0, PSA 111.22, QED 0.15
Compound (SMILES): NC(=O)c1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1
InChIKey: SRMKBWXYOWWDPG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha MAPK (unknown origin) by ELISA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 365.37, ALogP 2.73, HBA 4, HBD 3, PSA 113.76, QED 0.64
Compound (SMILES): Oc1ccc2c(c1)CCCC(c1cccc(Cl)c1F)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIKey: NKOXERWKWUIWDO-DEOSSOPVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Estrogen Receptor Coactivator Assay: It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-binding domain, (ii) Tb-labeled His6 antibody, (iii) a fluorescein-labeled PGC1α coactivator peptide (EAEEPSLLKKLLLAPANTQ), and (iv) estradiol, results in a decrease of the TR-FRET signal due to dissociation of the coactivator peptide. His6-ERα298-554 proteins were expressed as WT or D538G or Y537S mutants in E. coli and purified by affinity chromatography. The assay works in a homogeneous mix-and-read format. In a typical experiment, a 4 μL mixture of 0.5 nM His6-ERα298-554, 0.5 nM Tb-labeled His6 antibody, 250 nM PGC1a peptide, and 3 nM estradiol in 100 mM potassium phosphate, pH 7.4, 0.01% Tween-20, 0.02% NaN3, 5 mM DTT, was added to 40 nL test compound in DMSO and incubated overnight at room temperature. The TR-FRET 520:495 nm emission ratio was calculated and used to determine the IC50 value from a dose response curve fit to the 4-parameter logistic equation. The antagonist activity with respect to estrogen receptors in this test is given by the concentration which inhibits 50% of the estrogen receptor activity (or IC50) in nM.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 510.02, ALogP 7.29, HBA 3, HBD 1, PSA 32.7, QED 0.36
Compound (SMILES): CN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5cccc(C(F)(F)F)c5)c4)s3)cnc2C1=O
InChIKey: IUYXCZYVISRDNV-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin in human KHYG-1 cells pre-treated with compound for 20 mins assessed as reduction in KHYG-1 cells-mediated cell lysis of human K562 cells measured after 4 hrs by 51Cr release based gamma counting method
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 530.55, ALogP 5.28, HBA 6, HBD 1, PSA 92.26, QED 0.38
Compound (SMILES): CCCC(=O)Nc1cccc(NC(=O)COc2ccc3c(=O)ccoc3c2)c1
InChIKey: RGXKPLBORYGJAX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human ROCK2 (11 to 552 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 380.4, ALogP 3.55, HBA 5, HBD 2, PSA 97.64, QED 0.65
Compound (SMILES): CN(C)CCCn1ccnc1[C@H]1CCCN(C(=O)c2ccc3cc[nH]c3c2)C1
InChIKey: PBZVDKBZWLASJK-IBGZPJMESA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of PDK2 (unknown origin) using PDC E1 as substrate measured after 30 mins by kinase-glo assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 379.51, ALogP 3.34, HBA 4, HBD 1, PSA 57.16, QED 0.71
Compound (SMILES): Nc1ncnc2c1c(SCCO)nn2[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)O1
InChIKey: PPVHOSLXJQOZMA-XLPZGREQSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 406.45, ALogP -1.64, HBA 12, HBD 4, PSA 188.7, QED 0.39
Compound (SMILES): Cl.Cl.Cl.O=C(NCc1ncccc1F)c1csc(CCNCc2nc3ccc(F)cc3[nH]2)n1
InChIKey: BAPAEWVFYYBBAH-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 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 428.47, ALogP 2.95, HBA 6, HBD 3, PSA 95.59, QED 0.38
Compound (SMILES): COCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)OC)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1.Cl.Cl
InChIKey: YEUXFGDNARDKIP-DBJQVROASA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in PPLS-HA-GPR88 CHO cells assessed as effect on forskolin-induced cAMP accumulation after 30 mins by Eu-cAMP tracer-based TR-FRET assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 459.59, ALogP 4.39, HBA 5, HBD 1, PSA 77.68, QED 0.49
Compound (SMILES): O=c1[nH]c2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2c(=O)n1O
InChIKey: FZTXCIKDFJNCBZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H activity expressed in Escherichia coli using 32P-labeled template 31Trna RNA and DNA oligonucleotide 21P
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 383.39, ALogP 1.88, HBA 6, HBD 3, PSA 121.26, QED 0.47
Compound (SMILES): COc1cc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2)cc(OC)c1
InChIKey: XHFLERACJVOSQW-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 443.51, ALogP 3.69, HBA 7, HBD 2, PSA 104.29, QED 0.47
Compound (SMILES): O=S(=O)(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(F)cc2)CC1)c1ccccc1F
InChIKey: OMUYNFBVOFFLNH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 581.05, ALogP 5.36, HBA 7, HBD 1, PSA 93.01, QED 0.29
Compound (SMILES): CSC1=C(SC)C(=O)c2ccccc2C1=O
InChIKey: YNEAIJHYQCGCSC-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of recombinant Cdc25A (unknown origin) using OMFP as substrate measured every 30 sec for 10 mins by fluorometric assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 250.34, ALogP 3, HBA 4, HBD 0, PSA 34.14, QED 0.81
Compound (SMILES): O=C(NCc1ccncc1)c1cc(C(=O)c2c(Cl)cccc2Cl)c[nH]1
InChIKey: JGRNTCLTZVZXPT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant N-terminal GST-tagged full length human p38alpha expressed in Escherichia coli cells assessed as substrate phosphorylation using Ulight-MBP peptide as substrate incubated for 1 hr by LANCE assay
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 374.23, ALogP 3.88, HBA 3, HBD 2, PSA 74.85, QED 0.67
Compound (SMILES): CC(=O)N[C@H](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](C(=O)N[C@@H](Cc1ccc(OCCN)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)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)C(C)(C)S)[C@@H](C)O)C(C)(C)S
InChIKey: PPGWQXMYJWDRCX-XYUIJCRBSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1711
Compound (SMILES): CC1=C(C(=O)OC(C)C(F)(F)F)C(c2ccco2)NC(=O)N1
InChIKey: OWZMMDJVUCZIRN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human recombinant A2B receptor expressed in human HEK293 cell membranes incubated for 30 mins by radioligand binding competition assay
Measurement: Ki = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 318.25, ALogP 2.4, HBA 4, HBD 2, PSA 80.57, QED 0.84
Compound (SMILES): O=C(NCc1ncccc1F)c1csc(CCNCc2ccc3[nH]cnc3c2)n1
InChIKey: KYPLYDIUXWOHIS-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 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 410.48, ALogP 2.82, HBA 6, HBD 3, PSA 95.59, QED 0.39
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C
InChIKey: GQPJFYDKFXUVEI-JOCAZGLTSA-N
Target: Dickkopf-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94907
Assay: Inhibition of biotin-labeled human recombinant DKK1 assessed as reduction in DKK1 interaction with LRP-6/Fc incubated overnight by chemiluminescence based Alpha-screen assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 4400.86
Compound (SMILES): CC(C)NC(C(=O)N[C@](Cc1ccccc1)(c1ccc(F)cc1)c1cc(F)cc(C(F)(F)F)c1)C(O)(C(F)(F)F)C(F)(F)F
InChIKey: QGOZSBZTMVPIIJ-XSWBTSGESA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma assessed as reduction in [3H]-CE/HDL transfer incubated for 2.5 hrs by topcount scintillation counting assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 642.51, ALogP 6.81, HBA 3, HBD 3, PSA 61.36, QED 0.23
Compound (SMILES): COc1cc(OCc2ccc(C(F)(F)F)cc2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: YFVRQNHFSHUUAP-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation preincubated for 5 mins followed by gamma-thrombin addition and measured in presence of recombinant hirudin
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 475.45, ALogP 5.82, HBA 8, HBD 0, PSA 71.02, QED 0.31
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1ccccc1C(=O)O)c(=O)n2C
InChIKey: LECYHDYRKLUMSL-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin) using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition measured at 60 secs interval for 20 mins by fluorometic method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.5, ALogP 0.59, HBA 9, HBD 2, PSA 128.38, QED 0.54
Compound (SMILES): Cn1cc(Nc2nc(N[C@H]3CC[C@H](N4CCOCC4)CC3)c3cc(C#N)ccc3n2)cn1
InChIKey: DSWXOCUROUTAFL-UAPYVXQJSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) in presence of 5 mM ATP by enzymatic assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 432.53, ALogP 3.03, HBA 9, HBD 2, PSA 103.92, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(=CC#Cc3cccc(C)n3)CC2)cc1
InChIKey: MSTJOBPAXRNQDB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 using 3-[2-(N,N-diethylamino)ethyl]-7-methoxy-4-methylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 366.49, ALogP 3.46, HBA 3, HBD 0, PSA 50.27, QED 0.77
Compound (SMILES): NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCN(C(=O)CCCCCC#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)C[C@H](NC(=O)c3cc4cc(C(F)(F)P(=O)(O)O)ccc4[nH]3)C(=O)N21)C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: JKCSCHXVWPSGBG-OPKPGBGESA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to STAT3 (unknown origin) by FP assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1158.17
Compound (SMILES): CC(C(=O)Nc1c(C#N)cnn1-c1ccc(S(N)(=O)=O)cc1)N1CCOCC1
InChIKey: RGZLKFJQBVSTME-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as reduction in PGF2alpha formation using arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition for 30 secs and measured after 1 hr by microplate reader based enzyme immunoassay
Measurement: IC50 = 122.8 nM (pChEMBL 6.909999847412109)
Descriptors: MW 404.45, ALogP 0.05, HBA 8, HBD 2, PSA 143.34, QED 0.72
Compound (SMILES): CN(C)C(=O)c1ccc(N(Cc2cnc(Br)s2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: VJSMYBWGSKJUEL-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of PDHK4 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 476.35, ALogP 3.87, HBA 6, HBD 2, PSA 93.97, QED 0.58
Compound (SMILES): COc1cccc2[nH]c(CCNCCc3nc(C(=O)NCc4ncccc4F)co3)nc12
InChIKey: DRBGOCRNJJFVMV-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 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 438.46, ALogP 2.4, HBA 7, HBD 3, PSA 117.96, QED 0.33
Compound (SMILES): N=C(N)c1ccc(NCc2nc(-c3ccccc3)c[nH]2)cc1OCC(=O)NC1CC1
InChIKey: IIDYPORARLHDCE-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of recombinant bovine enterokinase activated N-terminal His-tagged recombinant human KLK1 (19 to 262 residues) expressed in baculovirus infected Sf9 insect cells using 3',6'-bis(prolylphenylalanylarginylamino)3H-spiro(2-benzofuran-1,9'-xanthen)-3-one;TFA as substrate measured at 30 secs interval for 5 mins by fluorescence intensity assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 404.47, ALogP 2.63, HBA 5, HBD 5, PSA 128.91, QED 0.28
Compound (SMILES): COc1cccc(C(C)(C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)NC(C)(C)CO)cc(N3CCCCC3)c2)c1
InChIKey: LVPSHGRBVZDDGH-JHOUSYSJSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured every min for 8 to 15 mins by FRET assay
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 630.83, ALogP 4.41, HBA 7, HBD 5, PSA 123.16, QED 0.18
Compound (SMILES): CN(O)C(=O)CS(=O)(=O)C(c1ccccc1)P(=O)(O)O
InChIKey: RLGGVWUVXOODIC-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli
UniProt: W8T2T2
Assay: Inhibition of recombinant Escherichia coli IspC expressed in Escherichia coli M15 using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 323.26, ALogP 0.13, HBA 5, HBD 3, PSA 132.21, QED 0.4
Compound (SMILES): Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NN2CCCC2)cc1.O=C(O)C(F)(F)F
InChIKey: BYSYBYOBMFBYFA-UEIGIMKUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based micro plate reader analysis
Measurement: IC50 = 8599 nM (pChEMBL 5.070000171661377)
Descriptors: MW 402.54, ALogP 3.95, HBA 3, HBD 3, PSA 60.16, QED 0.39
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)C1c1ccc(Cl)cc1
InChIKey: RMFBDGDNDXDJJH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR1 expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 341.79, ALogP 4.14, HBA 3, HBD 1, PSA 57.61, QED 0.91
Compound (SMILES): O=C(O)c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)N1CCC(c2ccccc2)CC1
InChIKey: DKAFNDOLNOUISL-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal His6-tagged human Bfl-1 (1 to 151 residues), expressed in Escherichia coli Rosetta2 DE3 by fluorescent labeled FAM-Bid peptide based fluorescence polarization assay
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 496.65, ALogP 5.26, HBA 4, HBD 2, PSA 86.71, QED 0.39
Compound (SMILES): COc1cnc(C(=O)Nc2ccc(F)c([C@]34CN(c5ncc(F)cn5)C[C@H]3CSC(N)=N4)c2)cn1
InChIKey: VQSRKMNBWMHJKY-YTEVENLXSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human Cathepsin D by FRET assay
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 498.52, ALogP 2.2, HBA 10, HBD 2, PSA 131.51, QED 0.54
Compound (SMILES): COc1n[nH]c2ncc(-c3nnc(-c4c(F)ccc(NS(=O)(=O)c5cccc(Cl)c5)c4F)o3)cc12
InChIKey: NJASJKWXPXABRA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of N-terminal GST-tagged recombinant human full-length ZAK expressed in baculovirus infected Sf9 insect cells using MBP as substrate after 30 mins by ADP-Glo assay
Measurement: IC50 = 63.3 nM (pChEMBL 7.199999809265137)
Descriptors: MW 518.89, ALogP 4.42, HBA 8, HBD 2, PSA 135.89, QED 0.34
Compound (SMILES): CCn1cncc1-c1c[nH]c2ccc(I)c(F)c12
InChIKey: KBQLQDPQEMFGCB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] raclopride from human recombinant D2L receptor expressed in HEK293 cells measured after 1 hr by microbeta scintillation counting method
Measurement: Ki = 7080 nM (pChEMBL 5.150000095367432)
Descriptors: MW 355.15, ALogP 3.8, HBA 2, HBD 1, PSA 33.61, QED 0.7
Compound (SMILES): C[C@@H]1C(=O)N(C)c2ccc(-c3nc(C(=O)N4CCN(C)CC4)nn3-c3ccccc3)cc2N1C1CCCC1
InChIKey: YKCONZYYDHIFDM-HXUWFJFHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Fluorescence Polarization Assay: Expression and purification of the BRD4(I) recognition domain: colonies of newly transformed plasmid DNA from E. coli BL21(DE3)-condon plus-RIL cells were cultivated in 50 mL of Terrific Broth medium containing 50 μg/mL kanamycin and 34 μg/mL chloramphenicol at 37° C. overnight (starting culture). The starting culture was then diluted 100-fold in 1 L of fresh TB medium and the cells were grown at 37° C. to an optical density of about 0.8 at  and then the temperature was lowered to 16° C. When the system was equilibrated at 16° C., the optical density at  was approximately 1.2, and protein expression was induced with 0.2 mmol of isopropyl-β-D-thiogalactopyranoside (IPTG) overnight at 16° C. Bacteria were harvested by centrifugation (4000×g, 20 minutes, 4° C.) and stored as a pellet at −80° C. The cells expressing His 6-tagged protein was resuspend in lysis buffer [50 mmol 4-hydroxyethylpiperazineethanesulfonic acid (HEPES), 25° C., pH 7.5, 500 mmol NaCl, 10 mmol imidazole, 5% glycerol and freshly added 0.5 mmol of tris(2-carboxyethyl)phosphine hydrochloride (TCEP) and 1 mmol of phenylmethanesulfonyl fluoride (PMSF)] and lysed at 4° C. using JN 3000PLUS high pressure homogenizer (JNBIO-Guangzhou, China). The lysate was clarified by centrifugation (12,000×g for 1 hour at 4° C.) and applied to a nickel-nitriloacetate agarose column. The column was washed once with 50 mL of wash buffer containing 30 mmol of imidazole. The protein was eluted using imidazole in an elution buffer in a stepwise elution (100-250 mmol imidazole in 50 mmol HEPES, 25° C., pH 7.5, 500 mmol NaCl, 5% glycerol). All fractions were collected and monitored by SDS-polyacrylamide gel electrophoresis (Bio-Rad Criterion TM Precast Gels, 4-12% Bis-Tris, 1.0 mm, from Bio-Rad, CA). After 1 mmol of dithiothreitol (DTT) was added, the eluted proteins were treated with tobacco plaque virus (TEV) protease overnight at 4° C. to remove the His6 tag. The protein was concentrated and further purified by size exclusion chromatography on a Superdex 75 16/60 HiLoad gel filtration column. The samples were monitored by SDS-polyacrylamide gel electrophoresis and concentrated to 8-10 mg/mL with gel filtration buffer, 10 mmol Hepes pH 7.5, 500 mM NaCl, 1 mmol DTT, and used for protein binding assays and crystallization.
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 513.65, ALogP 3.44, HBA 7, HBD 0, PSA 77.81, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc(-c3ccccc3)o2)cc1
InChIKey: YNDMOZRUHWZUQF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect cells microsomes assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometry analysis
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 301.33, ALogP 2.05, HBA 5, HBD 1, PSA 99.08, QED 0.8
Compound (SMILES): COc1ncc(-c2cc(OCCCNc3ncc(C(=O)NO)cn3)c3ncnc(C)c3c2)cc1F
InChIKey: UGRBZFIRSKXWCF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using PIP2 as substrate incubated for 1 hr by kinase-glo assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 479.47, ALogP 2.94, HBA 10, HBD 3, PSA 144.27, QED 0.19
Compound (SMILES): CC1(c2ccc(S(N)(=O)=O)cc2)NC(=O)N(CC(=O)c2ncc(F)cc2F)C1=O
InChIKey: BUOHXORXSNZWMD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1/ HEK293 cells at -80 mV holding potential by IonWorks patch-clamp assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 424.39, ALogP 0.66, HBA 6, HBD 2, PSA 139.53, QED 0.53
Compound (SMILES): O=C(Nc1nnc(-c2ccncc2)s1)c1ccc(O)nc1
InChIKey: KFLMJFQTRRKNRR-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UH17
Assay: Inhibition of recombinant APOBEC3B (unknown origin) expressed in HEK293 cells assessed as reduction in cytosine deaminase activity using 5'-6-FAM and 3'-TAMRA quench molecule tagged cytosine-containing single-stranded DNA substrate incubated for 2 hrs by fluorescence-based assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 299.31, ALogP 1.95, HBA 7, HBD 2, PSA 100.89, QED 0.77
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](C[C@H]2CCCc3ccccc32)C(=O)[C@@]2(C)CO2)cc1
InChIKey: KEJWJZGSUUQLSD-QXSQOYFQSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of 20S immunoproteasome beta 2 in human Raji cell lysates after 1 hr by competitive ABPP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 634.77, ALogP 1.91, HBA 8, HBD 3, PSA 138.6, QED 0.27
Compound (SMILES): CC1CCN(C(=O)c2nsc3cc(Nc4n[nH]c5cccnc45)ccc23)CC1
InChIKey: NBKFNJQYYWWKFT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization preincubated for 142 secs followed by EC20 glutamate addition and subsequent EC80 glutamate addition after 147 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 392.49, ALogP 4.18, HBA 6, HBD 2, PSA 86.8, QED 0.55
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccc(C(=O)NO)cc2)cc1
InChIKey: FMOQHLZNJFXULZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human HDAC6 expressed in baculovirus infected Sf9 cells using FAM-RHKK-Ac as substrate incubated for 5 hrs by electrophoretic mobility shift assay
Measurement: IC50 = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 312.37, ALogP 3.36, HBA 3, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): CC1(C)C(N)=Nc2cc(OCCCCN3Cc4ccc(OCc5cn(CC(=O)N6CCC(CCN7CCCC7)CC6)nn5)cc4C3)c(OCC3CC3)cc21
InChIKey: FOBGCBSESHUBEI-UHFFFAOYSA-N
Target: Spindlin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y657
Assay: Binding affinity to recombinant human His-tagged SPIN1 (49 to 262 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 738.98, ALogP 5.83, HBA 11, HBD 1, PSA 123.57, QED 0.17
Compound (SMILES): COc1cc(N(C)CCN(C)C)c(NC(=O)/C=C\C(C)C)cc1Nc1ncc(C#N)c(-c2cn(C)c3ccccc23)n1
InChIKey: SLCATURWTVTNDM-SEYXRHQNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) using substrate-biotin by ELISA-based mobility shift assay
Measurement: IC50 = 985 nM (pChEMBL 6.010000228881836)
Descriptors: MW 566.71, ALogP 5.41, HBA 9, HBD 2, PSA 111.34, QED 0.23
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: SXHXXPLASGSQEQ-MEGUTAEXSA-N
Target: Frizzled-7 (SINGLE PROTEIN), Homo sapiens
UniProt: O75084
Assay: Binding affinity to recombinant human Frizzled-7 (Gln33 to Leu185 residues)/human IgG1 chimeric protein expressed in CHO cells by SPR assay
Measurement: Kd = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 3197.61
Compound (SMILES): C=CC(=O)Nc1ccc(Cn2nc(-c3cc(N4CCOCC4)n(C)n3)c3c(N)ncnc32)cc1
InChIKey: ZWYWIKFELWHONH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 catalytic domain (809 to 1153+9 residues) expressed in baculovirus expression system using TK-biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 604.7 nM (pChEMBL 6.21999979019165)
Descriptors: MW 459.51, ALogP 1.82, HBA 10, HBD 2, PSA 129.01, QED 0.42
Compound (SMILES): O=C(O)[C@H]1CC[C@H](C(=O)N2CC[C@@]3(S(=O)(=O)Cc4ccccc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIKey: RTRLDILTCFOVAH-URNDPJOWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at full length human RORgammat expressed in human Jurkat cells assessed as inhibition of constitutive receptor activity incubated for 18 hrs by Gal4-Luc reporter gene assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 649.63, ALogP 6.22, HBA 4, HBD 1, PSA 91.75, QED 0.38
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: OAYZXUAPKJPCLV-YQHIUKHBSA-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 2902.5
Compound (SMILES): CCN1C(=O)/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2cc(Br)ccc21
InChIKey: BSELOHYAXLXXSM-HKWRFOASSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 423.29, ALogP 2.28, HBA 5, HBD 2, PSA 104.86, QED 0.74
Compound (SMILES): CC(C)N1C(=O)COc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc21
InChIKey: MTCZJEUUIKJSRL-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 PI3Kdelta (1 to 1044 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 475.93, ALogP 4.48, HBA 5, HBD 1, PSA 88.6, QED 0.55
Compound (SMILES): O=C(c1ccncc1)N1N=CCC1c1ccccc1
InChIKey: NCNSWABPPPVHPQ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human GST/His-tagged RIP1 (1 to 375 residues) expressed in baculovirus expression system assessed as reduction in autophosphorylation measured after 4 hrs in presence of ATP by ADP-Glo luminescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 251.29, ALogP 2.65, HBA 3, HBD 0, PSA 45.56, QED 0.82
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2ccccc2)cc1
InChIKey: RMGQJCNBTIGHCZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at His6-tagged PPARgamma LBD (unknown origin) assessed as inhibition of rosiglitazone-induced N-terminal biotinylated co-activator SRC1 box2 peptide recruitment measured after 30 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 500.86, ALogP 6.31, HBA 4, HBD 2, PSA 92.43, QED 0.32
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5ccc(Cl)cc5)cc4)c12)CCC3
InChIKey: GIPUWLAVXNUVMY-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 417.9, ALogP 4.33, HBA 5, HBD 2, PSA 85.83, QED 0.52
Compound (SMILES): CCN(CCCCNC(=O)c1ccc2ccccc2c1)CC1CC1c1cc(F)ccc1OC.Cl
InChIKey: ASOSBTLEHILKFM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D2 receptor stably expressed in fibroblast cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 407.4 nM (pChEMBL 6.389999866485596)
Descriptors: MW 448.58, ALogP 5.62, HBA 3, HBD 1, PSA 41.57, QED 0.39
Compound (SMILES): Cl.O=C(O)[C@@H]1CCCN(CCO/N=C/c2ccccc2-c2ccc(F)cc2Cl)C1
InChIKey: IGUIGEACDONWFB-JTZMYIMFSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Binding affinity to mouse GAT-1 expressed in HEK293 cells after 4 hrs in presence of NO711 by LC-ESI-MS/ms analysis
Measurement: Ki = 2.818 nM (pChEMBL 8.550000190734863)
Descriptors: MW 404.87, ALogP 4.29, HBA 4, HBD 1, PSA 62.13, QED 0.42
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](CCCCN)NC(=O)[C@H](CCCCN)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(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: LNKYBMFEQAFYSR-RINPZEBESA-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 = 5436 nM (pChEMBL 5.260000228881836)
Descriptors: MW 3749.54
Compound (SMILES): Cc1cc(/C=C/C(C)(C)C(=O)NC(C)(C)C(=O)N2CCNCC2)ccc1Cc1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)cc1C(C)C
InChIKey: SLHOFWQXEWMLHS-GFRMSTONSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHOK1 cells assessed as reduction in sodium-dependent glucose uptake after 30 mins in presence of [14C]-methyl-alpha -D-glucopyranoside by microbeta counting method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 667.84, ALogP 2.3, HBA 9, HBD 7, PSA 171.82, QED 0.2
Compound (SMILES): CC(=O)NCCN(Cc1ccccc1)C(=O)c1nn(C)c2c1COc1ccc(I)cc1-2
InChIKey: CDHOHVGLWSAVQU-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR transfected in human HEK293T cells o-expressing pGL3/hBSEP/luc incubated for 24 hrs by Steady-Glo reagent based luciferase reporter gene assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 530.37, ALogP 3.36, HBA 5, HBD 1, PSA 76.46, QED 0.5
Compound (SMILES): O=C(OC1C[N+]2(CCCc3cccc(Cl)c3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1.[Br-]
InChIKey: DTPNUAXJFJVFER-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human M2R expressed in CHOK1 cell membranes incubated for 2 hrs by microbeta scintillation counting method
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 491.05, ALogP 5.36, HBA 3, HBD 1, PSA 46.53, QED 0.34
Compound (SMILES): COc1ccc(C2=NN(C3CCN(c4nc(N)nc5[nH]cnc45)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: UBSNEJXDHUCVPQ-ZWKOTPCHSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 expressed in Escherichia coli BL21 (DE3) using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based
Measurement: Ki = 0.871 nM (pChEMBL 9.0600004196167)
Descriptors: MW 502.58, ALogP 2.75, HBA 9, HBD 2, PSA 134.85, QED 0.51
Compound (SMILES): O=C(Nc1ccncc1)c1cn(Cc2ccc(Cl)c(Cl)c2)c(=O)c2cnn(C3CCNCC3)c12
InChIKey: BMOUOZDRMBLNSI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 497.39, ALogP 4.12, HBA 7, HBD 2, PSA 93.84, QED 0.43
Compound (SMILES): O=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3Cl)c3c(F)cccc32)c(F)c1
InChIKey: LRGTWWWEYFWZTC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by NADPH addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 446.24, ALogP 6.14, HBA 3, HBD 1, PSA 59.3, QED 0.38
Compound (SMILES): COc1cc(C2CN(C(=O)c3cc(OCCN4CCN(C)CC4)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1
InChIKey: VZQKVKDEIOKDHI-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in CSF1-induced DBA/1J mouse BMMC assessed as reduction in LPS-induced IL6 production preincubated for overnight followed by LPS-stimulation and measured after 6 hrs by ELISA
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 556.71, ALogP 4.41, HBA 7, HBD 0, PSA 67.37, QED 0.35
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)c1cc(=O)n(O)c(=O)[nH]1
InChIKey: PAZRFSXTEBAQEL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase polymerase using deoxynucleotide triphosphates and 18 nucleotide DNA primer annealed to 100 nucleotide DNA template after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.29, ALogP 1.67, HBA 5, HBD 2, PSA 92.16, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(c1ccccc1)C1CCNCC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F
InChIKey: KNFOPXMLPGYACF-ZXRUWXMCSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of recombinant factor Xa (unknown origin) using Bz-Ile-Glu-Gly-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition by chromogenic assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 621.81, ALogP 4.11, HBA 8, HBD 6, PSA 171.32, QED 0.07
Compound (SMILES): COc1cc(CCC(=O)Nc2cc(-c3[nH]c(SCc4ccccc4)nc3-c3ccc(F)cc3)ccn2)cc(OC)c1OC
InChIKey: FEOKIZCTBZSOJR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Competitive inhibition of human recombinant full length GSK3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated with enzyme for 10 mins followed by substrate and 25 uM ATP addition measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 1149 nM (pChEMBL 5.940000057220459)
Descriptors: MW 598.7, ALogP 7.17, HBA 7, HBD 2, PSA 98.36, QED 0.15
Compound (SMILES): CC(O)c1ccc2c(N3CC[C@H](C(=O)N4CCn5c(nnc5C(F)(F)F)C4)[C@H](C)C3)c(Cl)cnc2c1
InChIKey: RKCBEYXLANKZJB-XIFZVWCKSA-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 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 522.96, ALogP 4.06, HBA 7, HBD 1, PSA 87.38, QED 0.56
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)N2C(=O)NC3(CCCc4ccccc43)C2=O)cc1
InChIKey: VXZHYKWBPHYYBU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR2 in rat erythrocytes assessed as reduction in sorbitol accumulation incubated for 3 hrs in presence of 28 mM glucose by gas chromatographic analysis relative to control
Measurement: IC50 = 25650 nM (pChEMBL 4.590000152587891)
Descriptors: MW 398.44, ALogP 2.36, HBA 5, HBD 1, PSA 100.62, QED 0.63
Compound (SMILES): O=C1NCCc2cc(-c3cccc(C(F)(F)F)c3)ccc21
InChIKey: UPJFPDZBZPBNMF-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human PARP10 catalytic domain assessed as reduction in MARylation of His6-tagged SRPK2 substrate after 60 mins in presence of NAD+ by chemifluorescence assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 291.27, ALogP 3.66, HBA 1, HBD 1, PSA 29.1, QED 0.85