lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C(c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O)C1C(=O)NC(=O)N1C
InChIKey: OXVFJOAEQVCXLP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 expressed in CHO cells assessed as suppression of sulprostone-induced inhibition of forskolin induced cAMP production measured after 30 mins by HTR-FRET assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 407.45, ALogP 3.62, HBA 3, HBD 2, PSA 82.27, QED 0.65
Compound (SMILES): C[C@@H](c1nc2ccc(Cl)cc2[nH]1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: WGMKPGXMULYDDV-OAGGEKHMSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of IDO1 in IFNgamma-stimulated mouse M109 cells preincubated for 2 hrs followed by IFNgamma stimulation and measured after 18 hrs by
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 407.92, ALogP 6.98, HBA 2, HBD 1, PSA 41.57, QED 0.4
Compound (SMILES): CCCCCCCCCCn1cc(-c2noc([C@@H]3CCCN3C(=N)N)n2)c2ccccc21.Cl
InChIKey: AKMMADIWBSJCSQ-FTBISJDPSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant human Sphk2 expressed in baculovirus infected Sf9 insect cells using d-erythro-sphingosine as substrate measured after 20 mins in presence of [gamma-32P]ATP by liquid scintillation counting analysis
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 436.6, ALogP 5.86, HBA 5, HBD 2, PSA 96.96, QED 0.22
Compound (SMILES): O=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cccnc6)cncc5[nH]4)c3c2)c1)C1CCCC1
InChIKey: WYWUKSHABYDIOO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 499.58, ALogP 6.36, HBA 5, HBD 3, PSA 112.24, QED 0.26
Compound (SMILES): Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)Nc1ccc(C(=O)O)cc1F
InChIKey: LCFQGSRRJKESSW-UHFFFAOYSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Antagonist activity at human FPR expressed in human Chem-1 cells assessed as inhibition of PGF2alpha-induced calcium flux preincubated for 10 mins followed by PGF2alpha stimulation and measured for 120 secs by fluo-8 AM dye based fluorescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 479.31, ALogP 6.06, HBA 3, HBD 2, PSA 79.29, QED 0.37
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2c(F)cccc2OC)[nH]1
InChIKey: PUQQLJRQMBGCFT-GGAORHGYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using compound purified by microgram-scale HPLC work-flow
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 512.67, ALogP 5.43, HBA 5, HBD 2, PSA 87.32, QED 0.35
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2OC)[nH]1
InChIKey: AECGLXAAHBEOEW-IZLXSDGUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using compound purified by microgram-scale HPLC work-flow
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 682.79, ALogP 6.96, HBA 7, HBD 3, PSA 129.31, QED 0.15
Compound (SMILES): c1cc2cc(-c3ccc4oc(C5=NCCN5)cc4c3)[nH]c2cc1C1=NCCN1
InChIKey: YGJRBLKDKDPKDV-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of recombinant human His-tagged PRMT3 expressed in Escherichia coli BL21 (DE3) using biotin-labeled SMD1 as substrate incubated for 10 mins in presence of [3H]-SAM cofactor by scintillation proximity assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 369.43, ALogP 3.28, HBA 5, HBD 3, PSA 77.71, QED 0.52
Compound (SMILES): O=C(Nc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6cccnc6)cccc5[nH]4)c3c2)c1)C1CCC1
InChIKey: GDDQFUSNJNXLDU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 485.55, ALogP 5.97, HBA 5, HBD 3, PSA 112.24, QED 0.28
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOC)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIKey: LUIWSXCBCKMYNM-KBTGXBQNSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Displacement of [125I]-pyr-1-apelin-13 from EGFP-tagged wild-type rat apelin receptor expressed in CHO cell membranes by gamma counting method
Measurement: IC50 = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 2595.92
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCCCF)[C@@H](O)[C@H]1O
InChIKey: VEXAKFSPTGBXJQ-QRIDJOKKSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 340.32, ALogP -1.5, HBA 9, HBD 4, PSA 148.41, QED 0.48
Compound (SMILES): O=C(CCN1CCC2c3ccccc3NC2C1)Oc1ccc(/C=C2\CCn3c2nc2ccccc2c3=O)cc1
InChIKey: NKGAOXISUWKUFF-ZBJSNUHESA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChe by Ellman's method
Measurement: IC50 = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 518.62, ALogP 4.92, HBA 7, HBD 1, PSA 76.46, QED 0.3
Compound (SMILES): O=C(O)CC1CC(=O)N1C(=O)NCc1ccccc1
InChIKey: XTNLRPMBRFOVIZ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at alphaVbeta3 in human SK-MEL-24 cells assessed as reduction in cell adhesion to fibronectin pre-incubated for 30 mins before fibronectin and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 262.26, ALogP 0.97, HBA 3, HBD 2, PSA 86.71, QED 0.79
Compound (SMILES): CC1(C)C(=O)Nc2nc(-n3nc(Cc4c(F)ccc(F)c4F)c4ccccc43)nc(N)c21
InChIKey: NXIBFDKAAHJUKJ-UHFFFAOYSA-N
Target: Soluble guanylate cyclase alpha1/beta1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q02153
Assay: Activation of human sGC subunit alpha1/beta1 expressed in CHO cells assessed as cGMP production by CASA assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 438.41, ALogP 3.64, HBA 6, HBD 2, PSA 98.72, QED 0.48
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NO)cc1)OCc1ccccc1
InChIKey: YHJQUVBJZRCTFG-QGZVFWFLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 5 min followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: Ki = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 419.46, ALogP 2.09, HBA 6, HBD 3, PSA 125.04, QED 0.49
Compound (SMILES): COc1cc2nccc(Oc3ccc(C(=O)Nc4ccccn4)cc3)c2cc1NC(=O)C#CCCN1CCOCC1
InChIKey: KPZGJWPPVXZLDN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length N-terminal His6-tagged BTK expressed in baculovirus infected Sf9 cells using fluorescein labeled Blk/Lyntide substrate preincubated with enzyme for 60 mins followed by further incubation with substrate and ATP for 120 mins by IMAP assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 551.6, ALogP 4.35, HBA 8, HBD 2, PSA 114.91, QED 0.31
Compound (SMILES): Cc1oc([C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)nc1C(C)(C)O
InChIKey: BCWFFIRXHYZBQY-GDBMZVCRSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of orexin A-induced intracellular Ca2+ release by FLIPR assay
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 409.49, ALogP 3.2, HBA 7, HBD 1, PSA 97.28, QED 0.71
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc3[nH]c(C(=O)c4cc5cc(O)ccc5o4)cc3c2)no1
InChIKey: XDLPFNWFWDSNMJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 D835Y mutant EAIYAAPFAKKK peptide as substrate in presence of 33P-gamma ATP by hotspot kinase assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 458.47, ALogP 5.78, HBA 6, HBD 4, PSA 133.39, QED 0.25
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)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)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: RHMALYOXPBRJBG-NWDBMMEWSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing beta-arrestin2-RGFP protein assessed as induction of beta-arrestin2 activation incubated for 15 mins by BRET assay
Measurement: EC50 = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 1381.61
Compound (SMILES): C[C@H](NC(=O)Cn1nc2cccc(N3CCNCC3)n2c1=O)c1ccc(OC(F)(F)F)cc1
InChIKey: YJQAFSSYEUQZMD-AWEZNQCLSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 464.45, ALogP 1.68, HBA 8, HBD 2, PSA 92.9, QED 0.58
Compound (SMILES): CCNC(=S)NNC(=O)CSc1nc2ccccc2c(=O)n1CCc1ccccn1
InChIKey: PJTFRIRBVFGSRR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as reduction in PGF2alpha production using arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 2 mins by colorimetric analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 442.57, ALogP 1.64, HBA 7, HBD 3, PSA 100.94, QED 0.22
Compound (SMILES): COc1cc(C(=O)N/N=C/c2ccc(OC(=O)N(C)C)cc2)ccc1O
InChIKey: PALIUEBDNXQUME-YBFXNURJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 4 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.37, ALogP 2.23, HBA 6, HBD 2, PSA 100.46, QED 0.63
Compound (SMILES): Br.N=C(N)[Se]Cc1ccc(CN2C(=O)C(=O)c3cc(Br)ccc32)cc1
InChIKey: DJMMWIXOYIFBPE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of ALDH2 (unknown origin) assessed as NADH formation using acetaldehyde as substrate
Measurement: IC50 = 939 nM (pChEMBL 6.03000020980835)
Descriptors: MW 451.18
Compound (SMILES): Cc1cc(F)cnc1N1CCN(C(=O)CCCc2cccc3ncccc23)CC1
InChIKey: OCECXOHPPIBWHP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 392.48, ALogP 3.75, HBA 4, HBD 0, PSA 49.33, QED 0.66
Compound (SMILES): NC(=O)c1cc(Cl)c2ccc(-c3ccc(CN4CCCC4)cc3)nn12
InChIKey: FKBZKZYPVUMLNM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP-2 (unknown origin)
Measurement: IC50 = 1118.78 nM (pChEMBL 5.949999809265137)
Descriptors: MW 354.84, ALogP 3.35, HBA 4, HBD 1, PSA 63.63, QED 0.78
Compound (SMILES): Cc1cc2c(Nc3ccccc3S(=O)(=O)C(C)C)nc(Nc3cc(C)c(C4CCN(C)CC4)cc3OC(C)C)nc2[nH]1
InChIKey: FAPJXRFDCACRNM-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of Tel fused InsR (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 2 to 3 days by Bright-Glo luciferase assay
Measurement: IC50 = 3933 nM (pChEMBL 5.409999847412109)
Descriptors: MW 590.79, ALogP 6.84, HBA 8, HBD 3, PSA 112.24, QED 0.19
Compound (SMILES): O=C1C=CC2(C=C1)OCC(=O)N2c1nc(-c2cccc3ccccc23)nn1-c1ccccc1
InChIKey: NSWXPDNYWQZXRX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of MAPK10 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.46, ALogP 3.84, HBA 6, HBD 0, PSA 77.32, QED 0.49
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4COC4)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: QHMWSARDRXHJRH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) using biotinylated TK peptide as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 11.32 nM (pChEMBL 7.949999809265137)
Descriptors: MW 541.66, ALogP 4.54, HBA 9, HBD 2, PSA 96.78, QED 0.27
Compound (SMILES): CN(c1ccccc1)c1cc[n+](Cc2ccccc2)c2cc(Cl)ccc12.[Br-]
InChIKey: KRBZLQWSZXWRBW-UHFFFAOYSA-M
Target: Choline/ethanolamine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y259
Assay: Binding affinity to human CKbeta assessed as dissociation constant by spectroflurometry
Measurement: Kd = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 359.88, ALogP 5.6, HBA 1, HBD 0, PSA 7.12, QED 0.43
Compound (SMILES): Cc1cc(-c2ncnc3[nH]ccc23)ccc1CNC(=O)c1ccc(C(C)(C)C)cc1
InChIKey: KGJGITMOPYWSNC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as reduction in BTK phosphorylation measured after 30 mins by phosphotyrosine detection method
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 398.51, ALogP 5.16, HBA 3, HBD 2, PSA 70.67, QED 0.5
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)C(Cc3ccccc3)NC(=O)c3ccccc3)cccc12
InChIKey: GIXYSOPAEGHVQN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94782
Assay: Inhibition of USP1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 529.66, ALogP 4.9, HBA 4, HBD 3, PSA 104.37, QED 0.3
Compound (SMILES): O=C(Nc1ccc(N2CCC(O)CC2)nc1)c1n[nH]c2ccc(-c3cncc(CN4CCCCC4)c3)cc12
InChIKey: HYSPWTPOQIWRHX-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 511.63, ALogP 4.22, HBA 7, HBD 3, PSA 110.27, QED 0.36
Compound (SMILES): Cc1cc([C@H]2CC[C@H](c3nnc4n3-c3ccc(Br)cc3CCC4)CC2)no1
InChIKey: UPNVUOYNFOUGKU-SHTZXODSSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of human V1a receptor expressed in human 1321N1 cells assessed as decrease in Arg8-vasopressin-stimulated calcium flux by fluorometric calcium assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 427.35, ALogP 5.26, HBA 5, HBD 0, PSA 56.74, QED 0.56
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cn2c1-c1cccc(S(C)(=O)=O)c1
InChIKey: TYLDIOXQNAOHRU-LBPRGKRZSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110delta/p85alpha (unknown origin) expressed in baculovirus infected Sf9 cells using PIP2 as substrate in presence of ATP incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 451.49, ALogP 2.96, HBA 9, HBD 2, PSA 139.06, QED 0.47
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCOc2cccc3cccnc23)CC1
InChIKey: GQUKVOGAZWDTMK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human D2 receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by Microbeta2 scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 459.92, ALogP 4.64, HBA 4, HBD 1, PSA 54.46, QED 0.52
Compound (SMILES): CCc1nccc2cc(Nc3n[nH]c4cccnc34)ccc12
InChIKey: LWNMUAQSSXQMHE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor/Gqi5 in presence of EC20 glutamate by calcium mobilization assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 289.34, ALogP 3.81, HBA 4, HBD 2, PSA 66.49, QED 0.6
Compound (SMILES): Cc1ccc(Oc2ccc(Nc3ncnc4cc(OCCCN5CCOCC5)c(NC(=O)c5cc([N+](=O)[O-])ccc5F)cc34)cc2Cl)cn1
InChIKey: KESYYPPAVUQGCO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST tagged EGFR L858R mutant (669 to 1210 residues) expressed in insect expression system using peptide as substrate incubated for 2 hrs followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 666 nM (pChEMBL 6.179999828338623)
Descriptors: MW 688.12, ALogP 6.92, HBA 11, HBD 2, PSA 153.87, QED 0.08
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnc4n3CCC4)c(Cl)cn2)C1
InChIKey: OHJQYFCYYWSDGL-UONOGXRCSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 in human MCF7 cells assessed as reduction in RNA Polymerase 2 CTD phosphorylation at Ser2 residues measured after 6 hrs by immunofluorescence assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 401.9, ALogP 3.18, HBA 5, HBD 2, PSA 88.91, QED 0.82
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCCCC2)ccc1OC(=O)N(c1ccccc1)c1ccccc1
InChIKey: FRTYPMGQTQZTSS-FBMGVBCBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 456.54, ALogP 6.06, HBA 4, HBD 0, PSA 59.08, QED 0.42
Compound (SMILES): N#Cc1cccc([C@H](CC(=O)O)C(=O)N2CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)c1
InChIKey: LKLFMSIRSSIJBV-VGSWGCGISA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of integrin alphavbeta5 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 432.52, ALogP 3.35, HBA 5, HBD 2, PSA 106.32, QED 0.69
Compound (SMILES): Cc1c(-c2ccccc2)nc2ccc(C(C)(C)C)cc2c1C(=O)Nc1ccc(C(=O)O)cc1F
InChIKey: OCYFYABJSPCSCT-UHFFFAOYSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: In Vitro Test of Inhibition of Human FP Receptor Activity (B-1B): For the characterization of test substances in respect of FP antagonism, the PGF2α-induced calcium flux in recombinant FP-expressing CHO cells which additionally express the Ca2+ sensor protein GCaMP6 was used.3000 cells in 25 μl of full medium [DMEM F12, 10% FCS, 1.35 mM sodium pyruvate, 20 mM HEPES, 4 mM GlutaMAX, 2% sodium bicarbonate, 1% Pen/Strep, 1% 100× non-essential amino acids] are sown per well of a 384 multititer plate (from Greiner, TC plate, black with clear base) and incubated at 37° C., 5% CO2 for 24 hours. Prior to the measurement, the medium is replaced by 30 μl of buffer [calcium-free Tyrode (130 mM NaCl, 5 mM KCl, 20 mM HEPES, 1 mM MgCl2, 4.8 mM NaHCO3, pH 7.4), 2 mM CaCl2, 0.01% BSA] and incubated at 37° C., 5% CO2 for 30 minutes. The test substance is prepared in DMSO in various concentrations as a dose-response curve (starting concentration 10 mM, dilution factor 3.16) and prediluted 1:50 with calcium-free Tyrode/2 mM CaCl2/0.01% BSA. 10 μl of the prediluted substance solution are added to the cells and incubated at 37° C., 5% CO2 for 10 minutes. The FP receptor is activated by adding 20 μl of 3 nM (final concentration) PGF2α in calcium-free Tyrode/2 mM CaCl2, and the calcium flux is determined by measuring the fluorescence at ex. 470 nm/em. 525 nm in a fluorescence measuring instrument (FLIPR Tetra, MolecularDevices) for 120 seconds.
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 456.52, ALogP 6.6, HBA 3, HBD 2, PSA 79.29, QED 0.36
Compound (SMILES): Fc1ccccc1-c1nccc2[nH]c(-c3n[nH]c4cnc(-c5cncc(CN6CCCC6)c5)cc34)cc12
InChIKey: DSGKKKTWVMQQSA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 489.56, ALogP 5.97, HBA 5, HBD 2, PSA 86.38, QED 0.31
Compound (SMILES): CC[C@@H]1c2nncn2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1Cc1ccco1
InChIKey: YLWCWWXFUDMWQL-JOCHJYFZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by alpha-screen assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 543.63, ALogP 3.7, HBA 11, HBD 2, PSA 126.47, QED 0.34
Compound (SMILES): OC[C@H]1O[C@@H](c2cc(Cc3cc4ccccc4s3)c(Cl)cc2O)[C@H](O)[C@@H](O)C1(F)F
InChIKey: URGFAONHCWSEQV-FUMNGEBKSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as reduction in [14C]-methyl-alpha -D-glucopyranoside accumulation
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 456.89, ALogP 3.64, HBA 6, HBD 4, PSA 90.15, QED 0.48
Compound (SMILES): C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(NC3(C)CN(CCCF)C3)cn2)N1CC(F)(F)F
InChIKey: HVUZKCRFWNESKY-MWTRTKDXSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone ES2 green reagent from human GST-tagged ERalpha LBD (282 to 595 residues) expressed in baculovirus infected insect cells incubated for 1 hrs by TR-FRET Lanthascreen assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 490.55, ALogP 4.7, HBA 5, HBD 2, PSA 60.08, QED 0.47
Compound (SMILES): Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1CNc1ccc(C(=O)O)cc1F
InChIKey: XYXZUMVOWFXLHT-UHFFFAOYSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Antagonist activity at human FPR expressed in human Chem-1 cells assessed as inhibition of PGF2alpha-induced calcium flux preincubated for 10 mins followed by PGF2alpha stimulation and measured for 120 secs by fluo-8 AM dye based fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 465.32, ALogP 6.42, HBA 3, HBD 2, PSA 62.22, QED 0.36
Compound (SMILES): C=CC(=O)Nc1ccc(-c2cc(Nc3cnn(CCOC)c3)ncn2)cc1
InChIKey: MVKOIQROLYNKGI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 cytoplasmic domain (809 to 1153+9 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 364.41, ALogP 2.85, HBA 7, HBD 2, PSA 93.96, QED 0.6
Compound (SMILES): CC#CC(=O)Nc1cc2c(Oc3ccc(C(=O)Nc4ccccn4)cc3)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: LECJZCIWDXDFRT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length N-terminal His6-tagged BTK expressed in baculovirus infected Sf9 cells using fluorescein labeled Blk/Lyntide substrate preincubated with enzyme for 60 mins followed by further incubation with substrate and ATP for 120 mins by IMAP assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 578.67, ALogP 4.65, HBA 8, HBD 2, PSA 108.92, QED 0.21
Compound (SMILES): Cc1cc2nc(NC3CC3)c(N3CCN(Cc4ccc(F)cc4F)CC3)nc2cn1
InChIKey: VDNIRGKXRYOTKD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 410.47, ALogP 3.51, HBA 6, HBD 1, PSA 57.18, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)NC2CCCCCC2)c(OCc2ccc(F)cc2)n1
InChIKey: NRGJIFHBRFCUIQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2R expressed in CHO cell membranes incubated for 90 mins
Measurement: Ki = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 356.44, ALogP 4.56, HBA 3, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): C/C(=N\NC(=O)c1ccc(S(N)(=O)=O)cc1)c1cc2ccccc2oc1=O
InChIKey: VFJNXTKKJJKNJE-RGVLZGJSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 385.4, ALogP 1.59, HBA 6, HBD 2, PSA 131.83, QED 0.4
Compound (SMILES): O=P([O-])(O)C(O)(Cn1cc(-c2ccccc2)nn1)P(=O)([O-])O.[Na+].[Na+]
InChIKey: RJMGSQFETWJFFU-UHFFFAOYSA-L
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of GGPPS in human MDA-MB-231 cells assessed as reduction in cell growth incubated for 72 hrs by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.18, ALogP -0.05, HBA 6, HBD 5, PSA 166, QED 0.46
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)CCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(C)(C)S)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)C(C)(C)C
InChIKey: OBVAHXXYLZOMTI-WWOYFABJSA-N
Target: Na(+)/H(+) exchange regulatory cofactor NHE-RF1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14745
Assay: Binding affinity to NHERF1 PDZ1 domain (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr by fluorescence polarization based competition assay
Measurement: Kd = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 2063.43
Compound (SMILES): O=c1cc(OCCCCn2cc(Cn3nnc4ccccc43)nn2)c2ccccc2o1
InChIKey: NQCKUNDDSPHQOB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 416.44, ALogP 3.04, HBA 9, HBD 0, PSA 100.86, QED 0.28
Compound (SMILES): N#CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1
InChIKey: WEIUVZVWLANUJJ-MRXNPFEDSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substrate addition by fluorimetric assay
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 307.35, ALogP 1.67, HBA 3, HBD 2, PSA 81.99, QED 0.8
Compound (SMILES): C[C@]1(c2ccc(F)cc2)CN(C(=O)C2CCN(C(=O)CC#N)CC2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: JACZDQDBHYAEIU-JYFHCDHNSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 599.55, ALogP 5.17, HBA 4, HBD 1, PSA 84.64, QED 0.48
Compound (SMILES): C[C@H](NC(=O)Cn1nc2ccc(F)cn2c1=O)c1ccc(C(F)(F)F)cc1
InChIKey: IFVIVIVBFKRVMH-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 382.32, ALogP 2.53, HBA 5, HBD 1, PSA 68.4, QED 0.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: IXOPOHMKXQKGHD-JGEDPTSESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK-1R expressed in HEK293 cells assessed as stimulation of ERK phosphorylation incubated for 5 mins
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 4277.67
Compound (SMILES): N[C@@H](COP(=O)(O)OCCOC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)C(=O)O
InChIKey: ZZXYRMGFBJERKK-DEOSSOPVSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr by p-NPP substrate based microplate reader analysis
Measurement: EC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 559.51, ALogP 4.08, HBA 9, HBD 3, PSA 163.84, QED 0.13
Compound (SMILES): O=C(NCCCN1CCCC1)c1cncc(-c2ccccc2OC2CN(CCc3ccc(Cl)c(Cl)c3)C2)c1
InChIKey: XSFRDUUWMRTQCG-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) expressed in in human U2OS cells assessed as reduction in monomethylated p53 levels incubated for 24 hrs by immunofluorescence assay
Measurement: EC50 > 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 553.53, ALogP 5.58, HBA 5, HBD 1, PSA 57.7, QED 0.31
Compound (SMILES): CC(C)(O)CNc1nc(Nc2cccc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: CVVDHJNPIMDNOF-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R172K mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-ketoglutarate and NADPH as substrate preincubated with enzyme for 15 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 119.1 nM (pChEMBL 6.920000076293945)
Descriptors: MW 472.39, ALogP 4.9, HBA 7, HBD 3, PSA 95.85, QED 0.44
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2-c1ccc(F)c(Cl)c1
InChIKey: ATRDTBIVIKQMFW-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin) assessed as reduction in L-kynurenine formation using L-tryptophan as substrate incubated for 30 mins microplate spectrophotometry analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 327.7, ALogP 2.84, HBA 5, HBD 0, PSA 64.85, QED 0.54
Compound (SMILES): COc1cc(NC(=O)Cc2ccccc2Cl)ccc1-c1cn[nH]c1
InChIKey: PDWFMHXAWIQAEE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH peptide substrate by caliper assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 341.8, ALogP 3.92, HBA 3, HBD 2, PSA 67.01, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(C#Cc4ccc(C5CC5)s4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: JEUPHUWQEREYNE-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human A673 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 658.8, ALogP 6.36, HBA 8, HBD 2, PSA 128.17, QED 0.18
Compound (SMILES): COc1ccc(-n2c(CC(C)C)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1
InChIKey: KBAXOGFMEONMFW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Positive allosteric modulator activity at human dopamine D1 receptor expressed in CHO-K1 cells assessed as potentiation of dopamine-induced beta-arrestin2 recruitment by measuring dopamine EC50 at 50 uM incubated for 90 mins by PathHunter assay (Rvb = 1.4 uM)
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 389.46, ALogP 3.44, HBA 6, HBD 0, PSA 66.12, QED 0.5
Compound (SMILES): O=C(CCN1CCCc2ccccc21)NC1CCCC1
InChIKey: KQRIXGFCTRCLAY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from muscarinic M3 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 272.39, ALogP 2.89, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCN(Cc3ccccc3)CC2)ccc1OC(=O)N(C)C
InChIKey: YPFUXEHNZQELSW-ZRDIBKRKSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 423.51, ALogP 3.11, HBA 5, HBD 0, PSA 62.32, QED 0.67
Compound (SMILES): Cc1ncc(NC(=O)c2n[nH]c3ccc(-c4cnc(C)n4C)cc23)s1
InChIKey: QATFVFAMADWCBK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 352.42, ALogP 3.29, HBA 6, HBD 2, PSA 88.49, QED 0.59
Compound (SMILES): CCN1CC2(CCN(CCc3cccc(F)c3)CC2)O[C@H](C)C1=O
InChIKey: MNYSMGPLHSJGLY-OAHLLOKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHOK1 cells assessed as stimulation of cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 334.44, ALogP 2.47, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)CCNC(=O)Nc2ccccc2)cc1
InChIKey: JWGFBEXNOWIWRP-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 722.8 nM (pChEMBL 6.139999866485596)
Descriptors: MW 398.47, ALogP 0.9, HBA 5, HBD 4, PSA 147.46, QED 0.55
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccc3c(C)cc(=O)oc3c2)cc(OC)c1OC
InChIKey: YOMXYNPRGZMSET-VMPITWQZSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 647 nM (pChEMBL 6.190000057220459)
Descriptors: MW 395.41, ALogP 3.78, HBA 6, HBD 1, PSA 87, QED 0.5
Compound (SMILES): O=S(=O)(N[C@@H]1CCN(CCCc2noc3ccccc23)C1)c1cccc2ccccc12
InChIKey: PUHAZBKUVIJPMC-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from recombinant human 5HT7 receptor expressed in CHOK1 cell membranes measured after 120 mins by microbeta counting method
Measurement: Ki = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 435.55, ALogP 3.97, HBA 5, HBD 1, PSA 75.44, QED 0.48
Compound (SMILES): NS(=O)(=O)c1cccc(-c2nnc(-c3ccc(Cl)cc3Cl)o2)c1
InChIKey: PILVRGRTYTVVBH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 by stopped flow CO2 hydrase assay
Measurement: Ki = 76.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 370.22, ALogP 3.36, HBA 5, HBD 1, PSA 99.08, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1cn(CC(=O)O)nn1
InChIKey: JHFYKDZQIOBPCJ-XPMXXILHSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at full length human ERbeta receptor assessed as transcriptional activity incubated for 22 to 24 hrs by cell based luciferase reporter gene assay
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 397.48, ALogP 2.81, HBA 6, HBD 3, PSA 108.47, QED 0.73
Compound (SMILES): Cc1cn(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)C7CCC7)c6)nc45)nc23)cn1
InChIKey: OLSKPEIDLLWXSL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1305 nM (pChEMBL 5.880000114440918)
Descriptors: MW 490.53, ALogP 4.19, HBA 8, HBD 3, PSA 142.95, QED 0.33
Compound (SMILES): CC(c1ccc(N2CCN(C)CC2)cc1)c1ccc2c(c1)Nc1ccccc1S2
InChIKey: DUFWSQSTMSZBDW-UHFFFAOYSA-N
Target: Bifunctional arginine demethylase and lysyl-hydroxylase JMJD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NYC1
Assay: Inhibition of JMJD6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.58, ALogP 5.8, HBA 4, HBD 1, PSA 18.51, QED 0.47
Compound (SMILES): O=c1ccoc2ccc(OCCCN3CCCCCC3)cc12
InChIKey: OSWCICCXKIXGDJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 301.39, ALogP 3.44, HBA 4, HBD 0, PSA 42.68, QED 0.79
Compound (SMILES): Cl.O=C(NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1)C1CCCO1
InChIKey: YKJUQJMTBNPUMO-CNANLMALSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in CHO-K1 cells assessed as inhibition of [3H]-dopamine reuptake measured after 60 mins by Microscintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 356.83, ALogP 2.05, HBA 4, HBD 2, PSA 59.59, QED 0.87
Compound (SMILES): O=C(NCCCNc1c2c(nc3ccccc13)CCCC2)c1sc(-c2ccnc(NC(=O)C3CCC3)c2)nc1OCC1CC1
InChIKey: HZTZFAQVGYSTHZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human N-terminal His6-tagged GSK-3beta H350L mutant expressed in baculovirus infected Sf21 cells using GSM as substrate incubated for 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 = 80.7 nM (pChEMBL 7.090000152587891)
Descriptors: MW 610.78, ALogP 6.39, HBA 8, HBD 3, PSA 118.13, QED 0.16
Compound (SMILES): O=S(=O)(N[C@@H]1CCN(CCCc2noc3ccccc23)C1)c1cc2ccc(F)cc2s1
InChIKey: XZFPTXVCUYVBAT-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from recombinant human 5HT7 receptor expressed in CHOK1 cell membranes measured after 120 mins by microbeta counting method
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 459.57, ALogP 4.17, HBA 6, HBD 1, PSA 75.44, QED 0.45
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4cccc(-c5ccncc5)c4)c3n2)cn1
InChIKey: HEAGNKNMQVIVMM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human CLK1 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 103.8 nM (pChEMBL 6.980000019073486)
Descriptors: MW 352.4, ALogP 4.96, HBA 5, HBD 0, PSA 56.74, QED 0.46
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cccnc3Br)oc12
InChIKey: MTJIUNYQSRNJJL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 using 7-ethoxyresorufin as substrate after 50 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 965.5 nM (pChEMBL 6.010000228881836)
Descriptors: MW 442.26, ALogP 4.8, HBA 6, HBD 0, PSA 70.79, QED 0.33
Compound (SMILES): Cc1ccc(C(=O)CC2CC(=O)N(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1
InChIKey: PQVXNOUEEGFMNE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5LOX expressed in baculovirus infected Sf insect cells using linoleic acid as substrate preincubated for 5 mins followed by substrate addition
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 386.43, ALogP 1.79, HBA 5, HBD 1, PSA 114.61, QED 0.62
Compound (SMILES): CN1CCN(c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCCC7)c6)nc45)cc23)CC1
InChIKey: JIHAVYQXHOYGFX-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 507.65, ALogP 4.3, HBA 7, HBD 2, PSA 92.86, QED 0.37
Compound (SMILES): O=C(NC1CC2CCC(C1)N2Cc1ccc(Cl)cc1)c1ccc2ccccc2c1
InChIKey: YSRMSDOOKMXUGR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from rat cerebral cortex 5HT2A receptor measured after 20 mins by liquid scintillation counter method
Measurement: Ki = 396.7 nM (pChEMBL 6.400000095367432)
Descriptors: MW 404.94, ALogP 5.42, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc(-c3cccnc3)nc2)[nH]1
InChIKey: JBUCEVSQWHDZGD-VPUSJEBWSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using compound purified by traditional preparative HPLC work-flow
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 528.7, ALogP 5.35, HBA 6, HBD 2, PSA 103.87, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN2CCN(C(=O)OCc3ccccc3)CC2)cc1
InChIKey: FQXVMJZBEVQKDZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 by stopped-flow CO2 hydration assay
Measurement: Ki = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 446.53, ALogP 0.9, HBA 6, HBD 2, PSA 122.04, QED 0.65
Compound (SMILES): Nc1nc(-c2ccccn2)nn1C(=O)c1ccc2ccccc2c1
InChIKey: LOMJHEAYYYPWDO-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using Mes-dArg-Phe-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 315.34, ALogP 2.76, HBA 6, HBD 1, PSA 86.69, QED 0.61
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN[C@@H]([C@@H](N)Cc1ccc(O)cc1)C(F)(F)F)C(=O)O
InChIKey: OETDPZYJAJJPFK-HZLPDVBGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins by luminescence-based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 609.65, ALogP 1.24, HBA 7, HBD 7, PSA 182.88, QED 0.15
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2cc3c(-c4cc5cccnc5[nH]4)n[nH]c3cn2)c1
InChIKey: SXCBRBXVWCRZHO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 6212 nM (pChEMBL 5.210000038146973)
Descriptors: MW 411.47, ALogP 4.55, HBA 5, HBD 3, PSA 112.24, QED 0.39
Compound (SMILES): CCC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1.Cl
InChIKey: XBSKGSWBOBJPLU-JDOFTSHGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in CHO-K1 cells assessed as inhibition of [3H]-dopamine reuptake measured after 60 mins by Microscintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 331.24, ALogP 2.8, HBA 3, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nnc(N3CCN(c4ccccn4)CC3)o2)cc1
InChIKey: CFFQCZLSZQGOOU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 352.35, ALogP 2.37, HBA 8, HBD 0, PSA 101.43, QED 0.52
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(CCCNC(=N)N)C(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: YDZQPKRRPVPMCL-NETOACFBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse MC3R assessed as antagonist potency by alphascreen cAMP assay
Measurement: Kd > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 977.14, ALogP -1.27, HBA 10, HBD 9, PSA 311.42, QED 0.06
Compound (SMILES): CC(C)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cccnc6)cccc5[nH]4)c3c2)c1
InChIKey: BVGYLTDBERXWRD-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 962 nM (pChEMBL 6.019999980926514)
Descriptors: MW 444.54, ALogP 6.66, HBA 4, HBD 3, PSA 82.28, QED 0.28
Compound (SMILES): Br.N=C(N)SCc1ccc(CN2C(=O)C(=O)c3cc(F)cc(Br)c32)cc1
InChIKey: SJVIFAHEYOYBDV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, dimeric NADP-preferring (SINGLE PROTEIN), Homo sapiens
UniProt: P30838
Assay: Inhibition of ALDH3A1 (unknown origin) assessed as NADH formation using 4-nitrobenzaldehyde as substrate
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 422.28, ALogP 3.44, HBA 4, HBD 2, PSA 87.25, QED 0.45
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccnc6)cncc5[nH]4)c3c2)c1
InChIKey: MFQCDYCDOQRRPM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 488.56, ALogP 5.61, HBA 6, HBD 3, PSA 125.13, QED 0.28
Compound (SMILES): Nc1cc(F)c(S(=O)(=O)N2CCC(O)CC2)cc1C(=O)Nc1ccc(F)c(C(F)F)c1
InChIKey: MHCNWGDMXZHYMZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human liver microsome CYP2C19 using S-mephenytoin as substrate incubated for 20 mins by LC-MS/MS with HPLC analysis
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 461.44, ALogP 2.88, HBA 5, HBD 3, PSA 112.73, QED 0.47
Compound (SMILES): Nc1c(C(=O)O)c(-c2ccc(Cl)cc2)cn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: BEJIOUQDWXUSQY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 75.2 nM (pChEMBL 7.119999885559082)
Descriptors: MW 391.84, ALogP 2.73, HBA 5, HBD 3, PSA 128.41, QED 0.63