lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Sc1nnc(-c2ccccc2)n1/N=C/c1ccc(OC2CCCC2)cc1
InChIKey: FDCKMUJQLXVHET-KGENOOAVSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P42582
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 364.47, ALogP 4.44, HBA 6, HBD 1, PSA 52.3, QED 0.54
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](OC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](CC[C@@H]5[C@@H]6C[C@](C)(O)CC[C@]6(C(=O)O)CC[C@]54C)[C@@]3(C)CC[C@@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
InChIKey: UUQYRTHJYODWPW-FHDFEWCESA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 33700 nM (pChEMBL 4.46999979019165)
Descriptors: MW 959.13, ALogP 0.72, HBA 18, HBD 10, PSA 301.05, QED 0.13
Compound (SMILES): COc1cccc(C2=CC(=O)C(=O)c3c(-c4ccccc4)cn(S(=O)(=O)c4ccccc4)c32)c1
InChIKey: ULYGWUQAEJKCHQ-UHFFFAOYSA-N
Target: ELAV-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15717
Assay: Binding affinity to human full length recombinant His-tagged HuR expressed in Escherichia coli Rosetta DH5alpha assessed as inhibition of interaction with single-strand Bi-AU RNA probe by AlphaScreen assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 469.52, ALogP 4.6, HBA 6, HBD 0, PSA 82.44, QED 0.4
Compound (SMILES): Cc1cc(C)c(CS[C@H](CC(=O)NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)c2ccccc2)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C)C(=O)O)c(C)c1
InChIKey: QATDCWRDHIUWKU-COACWVQXSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 1231.48
Compound (SMILES): c1cnc2[nH]cc(Cc3c[nH]c4ncccc34)c2c1
InChIKey: VJFBBBNMUHWQPP-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at Gi coupled human GPR84 expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 15 mins in presence of [3H]-cAMP by radiometric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 248.29, ALogP 3.03, HBA 2, HBD 2, PSA 57.36, QED 0.57
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccccc2)cc1)c1ccc2c(c1)OCCCO2
InChIKey: DEXXGSYWCUBDIW-LFVJCYFKSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6R0
Assay: Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B using holo-ACP/acetyl-CoA as substrate assessed as incorporation of [3H] signal in final product preincubated with holo-ACP for 1 hr followed by acetyl-CoA addition measured after 25 mins by liquid scintillation counting method
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 372.42, ALogP 4.28, HBA 4, HBD 1, PSA 59.92, QED 0.55
Compound (SMILES): O=C(Nc1cccc(O)c1)c1cnc2[nH]cc(-c3ccc(O)cc3)c2c1
InChIKey: DPSFKKBIIZTWDA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1 (unknown origin) using KKGRSRSRSRSRSR as substrate after 40 mins in presence of [gamma-33P]ATP by microbeta scintillation counting
Measurement: EC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 345.36, ALogP 3.89, HBA 4, HBD 4, PSA 98.24, QED 0.45
Compound (SMILES): CN[C@@H](C)Cc1cc(C#N)cc(OCc2ccc3c(C)cc(N)nc3c2)c1
InChIKey: PUGNZMCPLRURSU-HNNXBMFYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS expressed in Escherichia coli assessed as reduction in nitric oxide production using L-arginine as substrate measured for 5 mins in presence of calmodulin/10 uM H4B by hemoglobin capture assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 360.46, ALogP 3.73, HBA 5, HBD 2, PSA 83.96, QED 0.7
Compound (SMILES): Cc1ccc(-n2nc(C)c3c(F)cc(-c4ccc([C@H]5C[C@@H]5C(=O)O)cc4)cc32)cc1
InChIKey: ZMCNELJSMCAETB-RTWAWAEBSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO-FlpIn cells after 15 mins by DMR assay
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 400.45, ALogP 5.64, HBA 3, HBD 1, PSA 55.12, QED 0.48
Compound (SMILES): CCN(Cc1ccsc1)C(=O)COc1ccc(C)cc1
InChIKey: XAUHAKVAWXRCDG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium level after 15 mins by Fluo-3-AM dye-based fluorescence assay
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 289.4, ALogP 3.48, HBA 3, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): CC(C)CC(NC(=O)/C(=C/c1ccccc1)CN1CCN(c2cccc(Cl)c2)CC1)C(=O)O
InChIKey: RTPJJADTUHPMFC-LTGZKZEYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at recombinant human KOR expressed in HEK293T cells assessed as inhibition of forskolin-stimulated cAMP level preincubated for 15 to 20 mins followed by forskolin addition by GloSensor assay
Measurement: IC50 = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 470.01, ALogP 4.16, HBA 4, HBD 2, PSA 72.88, QED 0.54
Compound (SMILES): Clc1ccccc1-c1ncccc1CC(c1cccnc1)c1cccnc1Cl
InChIKey: XYAPGPIGTTXTDZ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 (unknown origin)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 406.32, ALogP 6.22, HBA 3, HBD 0, PSA 38.67, QED 0.37
Compound (SMILES): CCCCCCCCCCCCCC[C@@H]1OC[C@@H](N)[C@@H]1OC
InChIKey: GQNXWXAJNIMWSD-QYZOEREBSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant N-terminal GST-tagged human SphK1 (1 to 384 residues) expressed in baculovirus expression system using sphingosine as substrate after 1 hr in presence of ATP by off-chip mobility shift assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 313.53, ALogP 4.82, HBA 3, HBD 1, PSA 44.48, QED 0.47
Compound (SMILES): Cc1csc2c(-n3nc(Nc4ccc(OCCN5CCCC5)cc4)nc3N)nc(Cl)nc12
InChIKey: GTXOGZFFTJTKAX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl in human HeLa cells assessed as reduction in AKT phosphorylation at Ser 473 residues pre-incubated for 1 hr before preclustered anti-Axl antibody stimulation by Western blot analysis
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 470.99, ALogP 4.03, HBA 10, HBD 2, PSA 107.01, QED 0.39
Compound (SMILES): CC(C)C[C@@H](N)Cc1nc(-c2ccc(Cl)cc2)c[nH]1
InChIKey: KWHWTZDVUUPSGW-CYBMUJFWSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of 50% inactivated recombinant human Nav1.8 expressed in HEK293 cells coexpressing Nav beta1 subunit at holding potential of -120 mV by manual patch electrophysiology method
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 277.8, ALogP 3.65, HBA 2, HBD 2, PSA 54.7, QED 0.88
Compound (SMILES): C[C@@H]1CN(S(=O)(=O)c2ccccc2C(F)(F)F)[C@@H](C)CN1C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)C(=O)CC[C@@H]32)C1
InChIKey: IYHGEKFCMCXIEF-YKKHOLSUSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17-beta-HSD3 (unknown origin) expressed in human LNCaP cells using [14C]-4-androstene-3,17-dione as substrate assessed as reduction of [14C]-testosterone level after 1 hr by TLC method
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 624.81, ALogP 6.13, HBA 5, HBD 1, PSA 77.92, QED 0.44
Compound (SMILES): O=C1c2ccccc2NC(c2ccccc2F)N1c1ccc(OCCn2ccnc2)cc1
InChIKey: GOYQSZDDVHPFEI-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of atrovastatin-PEG3-FITC binding to PDEdelta (unknown origin) incubated for 60 mins by fluorescence anisotropy assay
Measurement: Kd = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 428.47, ALogP 4.87, HBA 5, HBD 1, PSA 59.39, QED 0.48
Compound (SMILES): O=c1[nH]c2[nH]ncc2c2nc(-c3ccccc3Cl)nn12
InChIKey: CTYVBUQAEICXOF-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) by SAR analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 286.68, ALogP 1.61, HBA 5, HBD 2, PSA 91.73, QED 0.56
Compound (SMILES): O=C1CCCN1C(c1ccccc1Cl)c1c(O)ccc2ccccc12
InChIKey: YBFGCQVDGZDAOC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin) using PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 351.83, ALogP 4.91, HBA 2, HBD 1, PSA 40.54, QED 0.73
Compound (SMILES): COc1ccn2ccnc2c1N1CCCN(Cc2csc(-c3ccccc3)n2)CC1
InChIKey: CNRBXOFDXDTGLD-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]CXCL12 from human CXCR7 expressed in CHO-K1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 419.55, ALogP 4.18, HBA 7, HBD 0, PSA 45.9, QED 0.49
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N(Cc1ccccc1)c1ccc(Oc2ccccc2)cc1
InChIKey: FPLYEVBCFYRVQY-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human GRalpha expressed in HEK293 cells assessed as inhibition of dexamethasone-induced response after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 433.5, ALogP 6.01, HBA 3, HBD 0, PSA 46.61, QED 0.36
Compound (SMILES): O=C(O)c1ccc(/C=C/C(=O)c2ccc[nH]2)cc1
InChIKey: XBLGNDCWHVJPFW-VMPITWQZSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 bound to yeast microsomal membrane using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 241.25, ALogP 2.61, HBA 2, HBD 2, PSA 70.16, QED 0.64
Compound (SMILES): Cl.NC[C@H]1OB(O)c2c3c(cc(Cl)c21)OCCO3
InChIKey: KESLJBNLRWXDQV-OGFXRTJISA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFV1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorporation in to Escherichia coli tRNA after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 255.47
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Cl)cc2sc(-c3ccccc3)nc12
InChIKey: UWEWQZDPYNXLHB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as inhibition of prostaglandin-E2-induced increase in intracellular calcium level preincubated for 60 secs followed by prostaglandin-E2 addition measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 383.86, ALogP 4.87, HBA 5, HBD 1, PSA 68.01, QED 0.55
Compound (SMILES): Nc1ncc(-c2cn3c4c(nc3c(N3CCOCC3)n2)CCN(CC2CC2)C4)cn1
InChIKey: JMKRKSWEAVZZPK-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full-length human p110alpha (1 to 1068 end residues)/N-terminal GST-tagged p85alpha (1 to 724 end residues) expressed in baculovirus expression system
Measurement: IC50 = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 406.49, ALogP 1.37, HBA 9, HBD 1, PSA 97.7, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)ncn1
InChIKey: AAYKOZXUTNQLTC-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of CRAF Y340E/Y341E mutant (unknown origin) using human MEK1 K97R mutant as substrate pretreated for 30 mins followed by substrate addition measured after 40 mins by alphascreen assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 442.44, ALogP 4.56, HBA 5, HBD 1, PSA 67.35, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(-c3ccccc3)c3nc[nH]c3n2)cc1
InChIKey: GETVVUWUPLHXBE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant human CDK1/Cyclin B expressed in baculovirus infected Sf9 cells using PKTPKKAKKL-NH2 as substrate
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 366.41, ALogP 2.41, HBA 6, HBD 3, PSA 126.65, QED 0.51
Compound (SMILES): COc1ccccc1CCNc1nc(CCc2ccccc2)nc2sc(C(=O)O)c(C)c12
InChIKey: MGQFGJWDCWESSU-UHFFFAOYSA-N
Target: UDP-N-acetylbacillosamine N-acetyltransferase (SINGLE PROTEIN), Campylobacter jejuni subsp. jejuni serotype O:2 (strain ATCC 700819 /NCTC 11168)
UniProt: Q0P9D1
Assay: Inhibition of Campylobacter jejuni NCTC 11168 PglD acetyltransferase expressed in Escherichia coli BL-21(DE3) strain (Stratagene) assessed as release of CoASH preincubated for 30 mins followed by addition of 300 uM AcCoA and 500 uM UDP-4-aminosugar as substrate by Ellman's method
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 447.56, ALogP 5.15, HBA 6, HBD 2, PSA 84.34, QED 0.37
Compound (SMILES): COC(=O)[C@H]1[C@](C)([C@@H](CC(=O)O)C(=O)OC)CC[C@H]2C(=O)O[C@H](c3ccoc3)C[C@]12C
InChIKey: PWOAPAYAZIUOOU-PFECHYNCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa-type opioid receptor expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation after 30 mins in presence of forskolin by luminescence-based HitHunter cAMP assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.46, ALogP 2.74, HBA 8, HBD 1, PSA 129.34, QED 0.53
Compound (SMILES): N#C/C=C/c1cccc(B(O)O)c1
InChIKey: YDSLGHLJEJPWNC-DUXPYHPUSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of full length human C-terminal 6-His-tagged ATXbeta using FS-3 as substrate preincubated for 20 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 172.98
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: NVDDHEWWKUGGIU-NYAGLIPESA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 (172 to 833 residues) assessed as reduction in H2O2 production using H3K4me2 (1 to 20 residues) peptide as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by peroxidase coupled enzyme assay
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 2185.6
Compound (SMILES): COc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CCC(NCc1ccncc1)C3
InChIKey: CCWKZCSYTRMKET-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 482.61, ALogP 4.71, HBA 7, HBD 1, PSA 69.04, QED 0.38
Compound (SMILES): O=c1c(/C=N/c2cccc(Cl)c2O)coc2ccccc12
InChIKey: VXJYLCKPBQNVHL-QGMBQPNBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using p-tyramine as substrate pretreated for 15 mins followed by substrate addition after 20 mins by Amplex red reagent based fluorimetric method
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 299.71, ALogP 3.9, HBA 4, HBD 1, PSA 62.8, QED 0.73
Compound (SMILES): O=C(O)c1cccc(Cn2cc(C3c4ccccc4C=Cc4ccccc43)c(=S)[nH]c2=O)n1
InChIKey: ZDAQQAXLIJTKNA-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human P2Y2R expressed in human Jurkat cells assessed as inhibition of UTP-activated intracellular calcium mobilization by fluo-3AM dye based fluorescence assay
Measurement: Kd = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 453.52, ALogP 4.71, HBA 5, HBD 2, PSA 87.98, QED 0.38
Compound (SMILES): N[C@@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)cc1
InChIKey: DPPIOMVVZPSRDW-ISKFKSNPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of full length recombinant human MMP13 expressed in mouse NSO cells using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition measured immediately by fluorescence assay
Measurement: IC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 510.69, ALogP 3.77, HBA 6, HBD 3, PSA 117.94, QED 0.33
Compound (SMILES): COc1ccc(C(=O)Nc2cnc(SCc3c(F)cccc3F)n2-c2ccc(F)cc2)cc1OC
InChIKey: ZDMRPMLGRMWFNM-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay
Measurement: EC50 >= 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 499.51, ALogP 5.85, HBA 6, HBD 1, PSA 65.38, QED 0.31
Compound (SMILES): Cc1ccc(-c2nc3c4cn[nH]c4[nH]c(=O)n3n2)cc1
InChIKey: FMFKDDRKBJTCEB-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) by SAR analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 266.26, ALogP 1.27, HBA 5, HBD 2, PSA 91.73, QED 0.54
Compound (SMILES): O=CN(O)C(CCc1cccnc1)CS(=O)(=O)N1CCN(c2ccc(Cl)cn2)CC1
InChIKey: GTZJPVAOIBKDEE-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 453.95, ALogP 1.43, HBA 7, HBD 1, PSA 106.94, QED 0.35
Compound (SMILES): O=C1/C(=C/c2ccccc2F)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WVHLCFNQDOEASH-PMDSDZCYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membranes by microbeta scintillation counting analysis
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 447.51, ALogP 3.36, HBA 5, HBD 2, PSA 70, QED 0.71
Compound (SMILES): Nc1nc(Nc2ccc(C(=O)NCCCCCNC(=S)Nc3ccc4c(c3)C(=O)OC43c4ccc(O)cc4Oc4cc(O)ccc43)cc2)nn1C(=O)c1c(F)cccc1F
InChIKey: MCZNKWBJCKCHSA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to wild type JAK2 JH2 domain (unknown origin) by competitive fluorescence polarization assay
Measurement: Kd = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 832.85, ALogP 6.44, HBA 13, HBD 7, PSA 214.98, QED 0.04
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(C(CC)(CC)c2ccc(C#CC(O)(CC)CC)c(C)c2)cn1CC
InChIKey: SEDZRSKEYZKUDF-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of Fluormone VDR Red binding to human VDR LBD expressed in insect cells assessed as binding ability by fluorescence polarization assay
Measurement: IC50 = 56.48 nM (pChEMBL 7.25)
Descriptors: MW 507.76, ALogP 5.9, HBA 4, HBD 2, PSA 57.5, QED 0.33
Compound (SMILES): NC1=NC2(CCCCC2)N(c2cccc(C(F)(F)F)c2)C(N)=N1
InChIKey: SEHKQTRGCDMNNM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR using dihydrofolate as substrate after 180 secs by spectrophotometric analysis
Measurement: Ki = 13170 nM (pChEMBL 4.880000114440918)
Descriptors: MW 325.34, ALogP 2.82, HBA 5, HBD 2, PSA 80, QED 0.83
Compound (SMILES): CC(=O)N[C@H]1CSCc2cc3cc(c2)CSC[C@H](NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSC3
InChIKey: LUSQSQGAIDVUNP-DMIGJDTBSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using fluorogenic H-Pro-Phe-Arg-AMC peptide as substrate preincubated for 15 mins followed by substrate addition measured by fluorescence-based assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 1702.02
Compound (SMILES): CCCCNc1nc(N)nc(C)c1CCCN1CCCC1
InChIKey: DFMSORJNUNCLLC-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as induction of NF-kappaB/AP-1 promoter activity by measuring increase in secreted alkaline phosphatase level by spectrophotometric method
Measurement: EC50 = 562 nM (pChEMBL 6.25)
Descriptors: MW 291.44, ALogP 2.61, HBA 5, HBD 2, PSA 67.07, QED 0.72
Compound (SMILES): Cc1cccc(-c2nc3ccccc3c(C(=O)N[C@@H](C)c3ccccc3)c2CN2CCC(N3CCCCC3)CC2)c1
InChIKey: ACHODVGTADPIHB-MHZLTWQESA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in HEK293 cells assessed as inhibition of GSK634775A-induced calcium influx preincubated for 10 mins followed by GSK634775A addition by Fura-4 dye based FLIPR assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 546.76, ALogP 7.15, HBA 4, HBD 1, PSA 48.47, QED 0.27
Compound (SMILES): COc1ccc(F)c(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)CC2)c1
InChIKey: BDPNHWBEGPIVNU-BTYIYWSLSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHOA12 cells assessed as induction of Ca2+ mobilization by FLIPR assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 509.5, ALogP 5.1, HBA 6, HBD 1, PSA 74.6, QED 0.52
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3cc(Cl)ccc3O)cc12
InChIKey: GCDSDVNITVBCDW-VWLOTQADSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant human FGFR2 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 470.96, ALogP 6.1, HBA 5, HBD 4, PSA 94.06, QED 0.24
Compound (SMILES): O=C(Nc1c(F)c(F)c(-c2ccccc2)c(F)c1F)c1nsnc1O
InChIKey: UCKLLJALHASQDA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human N-terminal truncated GST-tagged DHFR (31 to 395 residues) expressed in Escherichia coli BL21(DE3) pyrD using DHO as substrate preincubated for 5 mins followed by substrate addition measured for 5 mins by DCIP oxidation based CoQ10 enzyme coupled assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 369.3, ALogP 3.72, HBA 5, HBD 2, PSA 75.11, QED 0.55
Compound (SMILES): CCN(CC)Cc1cc(/C=N/N=C(\N)CC(O)c2cc3c(F)cc(F)cc3c3cc(C(F)(F)F)ccc23)ccc1O
InChIKey: HDAMEVDBYIWDRS-NOPDUFPGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 572.58, ALogP 6.65, HBA 5, HBD 3, PSA 94.44, QED 0.07
Compound (SMILES): COC(=O)[C@H](NC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1)C(C)C
InChIKey: GKJKWWVLEBLMIO-AREMUKBSSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of fluorescein isothiocyanate labeled geldanamycin binding to recombinant Hsp90alpha (unknown origin) after 1 hr by fluorescence polarization assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 551.64, ALogP 4.3, HBA 9, HBD 3, PSA 134.36, QED 0.33
Compound (SMILES): CC(C)Oc1ccc(CN)cc1Cl.Cl
InChIKey: HYTYWCMPSPFKER-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Binding affinity to CK2alpha (unknown origin) by ITC
Measurement: Kd = 300000 nM (pChEMBL 3.5199999809265137)
Descriptors: MW 199.68, ALogP 2.59, HBA 2, HBD 1, PSA 35.25, QED 0.81
Compound (SMILES): Cl.Cn1c(N2CCN[C@@H](c3ccc(Cl)cc3)C2)nc(-c2ccncn2)cc1=O
InChIKey: BFRWYKYWODBUAR-UNTBIKODSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using prephosphorylated GS-1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric method
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 382.86, ALogP 2.04, HBA 7, HBD 1, PSA 75.94, QED 0.75
Compound (SMILES): Nc1nc(-c2ccccc2)cn2cc(-c3ccccc3)nc12
InChIKey: MEPWSJGTTGQZFL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 286.34, ALogP 3.65, HBA 4, HBD 1, PSA 56.21, QED 0.61
Compound (SMILES): NC(=O)c1ccc(N[C@H]2CCCNC2)c2cc(-c3ccc(Cl)cc3)[nH]c12
InChIKey: WXDMZOUNYQLVLK-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as abrogation of camptothecin-induced G2/M phase arrest
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 368.87, ALogP 3.75, HBA 3, HBD 4, PSA 82.94, QED 0.57
Compound (SMILES): O=C(CC1(c2ccc(F)cc2)C2CC3CC1CC(O)(C3)C2)N1CC(O)C1
InChIKey: PCEMDDIOGANAQL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human microsomes using [3H]cortisone as substrate preincubated for 10 mins followed by substrate addition measured after 4 hrs by SPA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 359.44, ALogP 2.23, HBA 3, HBD 2, PSA 60.77, QED 0.87
Compound (SMILES): OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: NEZJDVYDSZTRFS-RMPHRYRLSA-N
Target: Taste receptor type 2 member 16 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV7
Assay: Activation of full-length human TAS2R16 expressed in HEK293T/Galpha16-gustducin 44 cells assessed as effect on calcium flux by measuring deltaF/F0 ratio in presence of (E)-4-(2,2,3-trimethylcyclopent-3-enyl)but-2-enoic acid by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 256.25, ALogP -1.13, HBA 6, HBD 4, PSA 99.38, QED 0.55
Compound (SMILES): O=C(O)CN1CCC2(CC1)CCN(c1ccc(-c3nc4cc(C(F)(F)F)ccc4[nH]3)cn1)CC2
InChIKey: XIUWSSYSWOESDN-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in yeast membrane fraction assessed as inhibition of triglyceride formation using diolein/oleoyl-CoA as substrate measured after 1 hr by 7-diethylamino-3-(4'-maleimidylphenyl)-4-methylcoumarin based fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.5, ALogP 4.41, HBA 5, HBD 2, PSA 85.35, QED 0.58
Compound (SMILES): O=c1cc(CSc2nnc(-c3ccccc3Cl)n2/N=C/c2ccc(O)c(O)c2)occ1O
InChIKey: LSUYWNYJKFODSM-NUGSKGIGSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity assessed as reduction in dopachrome formation using L-DOPA as substrate preincubated for 20 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 470.89, ALogP 3.84, HBA 10, HBD 3, PSA 133.97, QED 0.22
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2cc(F)ccc2CC(c2cccnc2)c2cccnc2)c1
InChIKey: VABFAANGVSTHRS-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 (unknown origin)
Measurement: IC50 = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 447.54, ALogP 5.03, HBA 4, HBD 1, PSA 71.95, QED 0.43
Compound (SMILES): N#Cc1cccc(N2CCN(C[C@@H]3C[C@H]3CNC(=O)c3ccnc4ccccc34)CC2)c1
InChIKey: KBVAEHJQNKKTNL-SFTDATJTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 425.54, ALogP 3.29, HBA 5, HBD 1, PSA 72.26, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)[C@]23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(S(=O)(=O)c2cccc(C)c2)C3)nc1
InChIKey: RCYCJBQYNKSCBS-PMERELPUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone GS Red from human glucocorticoid receptor after 4 hrs by fluorescence polarization assay
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 542.64, ALogP 4.93, HBA 6, HBD 0, PSA 85.16, QED 0.33
Compound (SMILES): COc1ccc2c(c1)c(CN1CCNCC1)cn2S(=O)(=O)c1ccc(C(C)C)cc1.Cl.Cl
InChIKey: ATOUMNWWFRSNFF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 427.57, ALogP 3.42, HBA 6, HBD 1, PSA 63.57, QED 0.65
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(I)n(C3CN4CCC3CC4)c2n1
InChIKey: YEGXHTKFBQFSNF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 465.12, ALogP 3.31, HBA 4, HBD 1, PSA 64.15, QED 0.69
Compound (SMILES): COc1ccc2c(c1)C=C(C(=O)c1cccc(O)c1O)CO2
InChIKey: LQTVYGWOQPHJKJ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GAL4-DBD fused human FXR LBD expressed in HEK293T cells assessed as inhibition of CDCA-induced receptor activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 8110 nM (pChEMBL 5.090000152587891)
Descriptors: MW 298.29, ALogP 2.77, HBA 5, HBD 2, PSA 75.99, QED 0.67
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCCF)cc1
InChIKey: NCROVRPFOAMQFC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in beta-galactosidase expressing CHOK1 cell membranes after 60 mins by scintillation spectrometry
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 569.49, ALogP 5.35, HBA 7, HBD 1, PSA 93.53, QED 0.35
Compound (SMILES): Cc1ccc(OCC(=O)N(Cc2cccs2)c2cn[nH]c2)cc1
InChIKey: ZXTLCANYJGKOOC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium level after 15 mins by Fluo-3-AM dye-based fluorescence assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 327.41, ALogP 3.39, HBA 4, HBD 1, PSA 58.22, QED 0.75
Compound (SMILES): CC(C)n1cnnc1-c1nc(C(=O)Nc2ccccn2)cs1
InChIKey: ZHXCEXPJHPAARV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin) using biotin-MBP as substrate after 20 mins by TR-FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 314.37, ALogP 2.63, HBA 7, HBD 1, PSA 85.59, QED 0.8
Compound (SMILES): O=[N+]([O-])c1ccc(NCSc2ccc(Cl)cc2)cc1
InChIKey: OWRLOGVOPJWMPD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in bacterial expression system using L-Tryptophan as substrate after 25 mins in absence of GSH and presence of tween20 by fluorescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 294.76, ALogP 4.41, HBA 4, HBD 1, PSA 55.17, QED 0.38
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3ccc(Cl)cc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
InChIKey: ANDZLYGRJHEVKY-SANMLTNESA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 589.14, ALogP 4.89, HBA 7, HBD 1, PSA 88.15, QED 0.44
Compound (SMILES): C/C(N)=N\C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: GZPQTZIUWCQXCF-QFIPXVFZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55940 from mouse brain CB1R expressed in CHOK1 cell membranes
Measurement: Ki = 671 nM (pChEMBL 6.170000076293945)
Descriptors: MW 514.44, ALogP 4.92, HBA 3, HBD 1, PSA 100.48, QED 0.39
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cc(-c2ccccc2)no1
InChIKey: SKHUYLNRLIIPSF-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of full length PHGDH (unknown origin) using 3-phosphoglycerate as substrate incubated for 60 mins in presence of PSAT1, PSPH by resazurin based diaphorase coupled assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.44, ALogP 3.18, HBA 7, HBD 2, PSA 127.08, QED 0.49
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4ccc(Cl)cc4)oc23)[C@H](O)C1
InChIKey: GDIQYNLNVFYZFH-FCKNSPPLSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) using histone H1 as substrate after 30 mins in presence of [33P]-gamma-ATP by filter binding assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 427.88, ALogP 3.81, HBA 6, HBD 3, PSA 94.14, QED 0.59
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3cc4c(C)nn(Cc5cccc(OCCOCCOCCNC(=O)CCC6=[N+]7C(=Cc8c(C)cc(C)n8[B-]7(F)F)C=C6)c5)c4s3)C[C@H]2C)nc1
InChIKey: LVVQHTDLANYFPE-JGCGQSQUSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inverse agonist activity at GAL4-fused human ERRalpha expressed in HEK293 cells assessed as inhibition of transcriptional activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 894.85
Compound (SMILES): CCCCC1NC(=O)[C@H](Cc2ccccc2)NC(=O)C(CCCC)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H]([C@@H](C)CC)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N2
InChIKey: CUDWKKLNVSEWMS-XQACUYJXSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using Suc-AAPF-MCA as substrate after 30 mins
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1514.88
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](CCCCN)C(=O)NCC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: PSSLEXJITBWQCR-AWSPCSPMSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Antagonist activity at FPR2 in human peripheral blood polymorphonuclear neutrophils assessed as inhibition of WKYMVM-peptide induced ROS production preincubated for 5 mins followed WKYMVM-peptide stimulation by isoluminol/HRP-based chemiluminescence assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 1524.97
Compound (SMILES): CCN1CCN(c2ccc(C(=O)Nc3n[nH]c4cc(-c5c(F)ccc(OC)c5F)ccc34)cc2)CC1
InChIKey: ZWLKTTFAHIPECV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA based spectrophotometric analysis
Measurement: IC50 < 4.1 nM (pChEMBL 8.38700008392334)
Descriptors: MW 491.54, ALogP 4.91, HBA 5, HBD 2, PSA 73.49, QED 0.4
Compound (SMILES): COc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2ccc(C(=O)Nc3ccc(F)cc3N)cc2)cc1
InChIKey: ZVCAKMCOQNUGDP-PMERELPUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate incubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 579.63, ALogP 4.81, HBA 5, HBD 5, PSA 138.34, QED 0.15
Compound (SMILES): [O-][S@+](Cc1cccs1)[C@H](c1ccccc1)c1ccc(Br)cc1
InChIKey: HPPPHPZJRWQZID-XMSQKQJNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of re-uptake of [3H]-dopamine at human DAT expressed in HEK293 cells preincubated for 5 mins followed by [3H]-dopamine addition measured after 1 min by liquid scintillation counting
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 391.36, ALogP 5.55, HBA 2, HBD 0, PSA 23.06, QED 0.52
Compound (SMILES): Cc1nc2ncccn2c1CN1C[C@H](c2cn(C)c3ccccc23)[C@@H](N(C)C)C1
InChIKey: LXIMYCUNHHEJNP-KNQAVFIVSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of OG(488) labeled probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 388.52, ALogP 3.06, HBA 6, HBD 0, PSA 41.6, QED 0.54
Compound (SMILES): Fc1ccc(-c2cccc3ncnn23)cc1
InChIKey: OPMZHMRFHJURFR-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of full length HIF-PHD1 (unknown origin) expressed in baculovirus infected sf9 cells using DLDLEMLAPYIPMDDDFQL/2-Oxoglutarate as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 213.22, ALogP 2.54, HBA 3, HBD 0, PSA 30.19, QED 0.62
Compound (SMILES): Cc1noc(C)c1COC1CC(=O)Nc2c1c(C)nn2-c1ncnc2nc[nH]c12
InChIKey: RWVFOICWOTZSKO-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells co-expressing Galphaq assessed as myo-[2-3H]inositol phosphate accumulation in presence of 10 uM Zn2+ measured after 75 mins by scintillation proximity assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 394.4, ALogP 2.05, HBA 9, HBD 2, PSA 136.64, QED 0.54
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: PAROXNZLJADTLW-BLSIRIBZSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using H-D-Pro-Phe-Arg-p-nitroanilide as chromogenic substrate assessed as liberation of p-nitroaniline measured every 5 mins for 60 min by multimode plate reader analysis
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1956.41
Compound (SMILES): CC(C)(C)OC(=O)N1CC[C@H](C(=O)Nc2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2[N+](=O)[O-])C1
InChIKey: CJTWTKGFQDHBMO-INIZCTEOSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP-2 expressed in Escherichia coli BL21 (DE3) using sheared DNA as substrate in presence of biotinylated NAD after 1 hr by ELISA
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 509.52, ALogP 2.84, HBA 8, HBD 2, PSA 156.64, QED 0.4
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cn2cc(-c3ccccc3)nc12)c1ccco1
InChIKey: FPMFWVZQIPUNRG-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 380.41, ALogP 4.91, HBA 5, HBD 1, PSA 72.43, QED 0.48
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)ccc2c1C(NCC1CCCCC1)c1nnnn1-c1ccc(OCc2ccccc2Br)cc1
InChIKey: PRTXKOFGIJGYMI-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of 5'--FAM-LTFEHYWAQLTS peptide binding to N-terminal domain human MDM2 (1 to 118 residues) expressed in Escherichia coli BL21(DE3) measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 649.98, ALogP 7.1, HBA 7, HBD 3, PSA 117.95, QED 0.15
Compound (SMILES): O=C(O)CC1(c2ccccc2)C2CC3CC1CC(C2)C3=O
InChIKey: XFMFXGWGPYULDE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human microsomes using [3H]cortisone as substrate preincubated for 10 mins followed by substrate addition measured after 4 hrs by SPA
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 284.36, ALogP 3.03, HBA 2, HBD 1, PSA 54.37, QED 0.93
Compound (SMILES): CCCCOC(=O)c1c(-c2ccccc2)nn2ccccc12
InChIKey: LZFNLNFVJCSUFD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) using poly (Glu4, Tyr) as substrate after 60 mins by ADP-glo kinase assay
Measurement: IC50 = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 294.35, ALogP 3.96, HBA 4, HBD 0, PSA 43.6, QED 0.53
Compound (SMILES): COC(=O)c1cccc(NC(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)c1
InChIKey: KNUYQRFVMMPPCC-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of human MDH2 after 30 mins by oxaloacetate-dependent NADH oxidation assay
Measurement: IC50 = 8920 nM (pChEMBL 5.050000190734863)
Descriptors: MW 397.52, ALogP 5.2, HBA 4, HBD 1, PSA 64.63, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc(Cl)ccc1OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: JXLRSGZBTMKOCD-XLDNGHKCSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 26S proteasome beta 5 subunit in human U266 cells using Suc-LLVY-aminoluciferin as substrate after 1 hr by Proteosome-Glo luminescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 654.21, ALogP 5.72, HBA 5, HBD 3, PSA 113.6, QED 0.13
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(/C=C/c4ccc(C)cc4C)cc3)ncc2Cl)c1
InChIKey: JKEIWZNOYUZICO-UKTHLTGXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wild type human EGFR (695 to end residues) using Poly (4:1 Glu, Tyr) as substrate after 1 hr by ADP-Glo assay
Measurement: IC50 = 996.1 nM (pChEMBL 6)
Descriptors: MW 496.01, ALogP 7.53, HBA 5, HBD 3, PSA 78.94, QED 0.17
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)/C(=N/NC(=O)c3cc(Br)ccc3O)c3ccccc32)cc1
InChIKey: SKLOWEVLEQCOIS-HPNDGRJYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [3H]-cyclopamine from SMO V404M mutant in gefitinib resistant human HCC827 cells by scintillation counting
Measurement: Ki = 50.4 nM (pChEMBL 7.300000190734863)
Descriptors: MW 507.34, ALogP 3.58, HBA 5, HBD 3, PSA 111.1, QED 0.46
Compound (SMILES): CNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)OCCC3CCCCC3)C[C@H]12
InChIKey: BYQRLRSPSRAABY-SASJIJFGSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3AR expressed in HEK293T cells pre-incubated for 10 mins before radioligand addition and measured 90 mins after radioligand addition by micro beta scintillation counting analysis relative to control
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 556.09, ALogP 3.78, HBA 10, HBD 3, PSA 122.39, QED 0.31
Compound (SMILES): CN(C/C=C/c1ccco1)Cc1coc2ccccc12.Cl
InChIKey: IUKHOKYBZNRKHO-CVDVRWGVSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 267.33, ALogP 4.17, HBA 3, HBD 0, PSA 29.52, QED 0.69
Compound (SMILES): CN1CCC(Oc2cccc(OCc3ccccc3NC(=O)c3cc4sccc4n3C)c2)CC1
InChIKey: REOMUUQHANEINM-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as substrate incubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 475.61, ALogP 5.54, HBA 6, HBD 1, PSA 55.73, QED 0.38
Compound (SMILES): O=C(c1cnc(-c2ccccc2)o1)N1CCN(C(=O)c2ccc(Cl)cc2)C(c2ccccc2Cl)C1
InChIKey: PDQNQNLHMOKLGM-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Inhibition of MLN51-induced full-length human recombinant His6-tagged eIF4A3 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 506.39, ALogP 5.99, HBA 4, HBD 0, PSA 66.65, QED 0.34