lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CN(c2ncc(F)cc2Cl)CCN1C(=O)CCCc1cccc2ncccc12
InChIKey: QJNNTPSJZYFKIY-MRXNPFEDSA-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 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 426.92, ALogP 4.48, HBA 4, HBD 0, PSA 49.33, QED 0.6
Compound (SMILES): Cc1cc(C)cc(-c2cnc3ncn(-c4cccc(F)c4)c(=O)c3c2CN(C)C[C@@H]2CCCN2)c1
InChIKey: FZYLGUDBJJYEDL-QFIPXVFZSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHOK1 cells assessed as inhibition of NKH477-stimulated intracellular cAMP levels
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 471.58, ALogP 4.39, HBA 6, HBD 1, PSA 63.05, QED 0.45
Compound (SMILES): CC1(Oc2ccc3[nH]nc(-c4cc(N5CCN(C(=O)CCOCCOCCOCCOCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)ncn4)c3c2)CC1
InChIKey: XYGRYBJBOSXMHE-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 (970 to 2527 residues) expressed in insect cells using LRRKtide as substrate measured after 1 hr by Adapta TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 853.93, ALogP 2.57, HBA 15, HBD 3, PSA 219.74, QED 0.08
Compound (SMILES): C[C@H](CN1CCC(F)(F)C1)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: RBNLEULNMMUQNN-SNVBAGLBSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) using Boc Lys(TFA) as substrate by fluorogenic assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 404.34, ALogP 3.21, HBA 5, HBD 1, PSA 71.26, QED 0.78
Compound (SMILES): Cn1ncc2c(NC(=O)NCc3cc(C(C)(C)C)nn3-c3cccc(Cl)c3)cccc21
InChIKey: FHMOLVNGVABXAJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO-K1 cells assessed as inhibition of capsaicin-induced Ca2+ response treated with compound 6 mins prior to capsaicin addition and measured after overnight incubation by FLIPR assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 436.95, ALogP 5.03, HBA 5, HBD 2, PSA 76.77, QED 0.47
Compound (SMILES): CNc1nc(NCc2ccccc2)c2ncn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: QRQWFPMFJIPUMG-SCFUHWHPSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by PiColorLock gold reagent based colorimetric assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 544.4, ALogP 0.44, HBA 12, HBD 7, PSA 221.41, QED 0.17
Compound (SMILES): O=S(=O)(NCCNc1cc(-c2[nH]c(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)c1ccc(F)cc1
InChIKey: YNWWOGVBWJBJOC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human GST-tagged full length p38a expressed in Escherichia coli expression system using Ser/Thr 04 as substrate incubated for 1 hr in presence of ATP by Z'LYTE assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 529.6, ALogP 5.04, HBA 6, HBD 4, PSA 120, QED 0.2
Compound (SMILES): O=C(O)C[C@H](C(=O)N1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(C2=CCCC2)c1
InChIKey: KGLSWJYMOBWYKH-IBVKSMDESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 473.62, ALogP 5.05, HBA 4, HBD 2, PSA 82.53, QED 0.56
Compound (SMILES): O=c1c2cc(-c3cn[nH]c3)ccc2ncn1Cc1cccc(Oc2ccc(F)cc2)c1
InChIKey: OUPPTSCUPIJOHR-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 by transcreener assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 412.42, ALogP 4.77, HBA 5, HBD 1, PSA 72.8, QED 0.45
Compound (SMILES): CCC1CCCN(c2nc3ccc(Br)cc3c(C(=O)NCC(CCC(=O)O)c3ccccc3Cl)c2C)C1
InChIKey: ZJUNBYODVQMUCZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH generating system by LC-MS/MS analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 586.96, ALogP 6.96, HBA 4, HBD 2, PSA 82.53, QED 0.28
Compound (SMILES): C=CC(=O)Nc1ccc(O[C@@H]2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)c(C(F)(F)F)c1
InChIKey: UULNNXNBBBWXDG-SJLPKXTDSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 580.7, ALogP 7.67, HBA 8, HBD 2, PSA 89.28, QED 0.2
Compound (SMILES): COc1cc(C(=O)NCCCN2CCCC2)cc(-c2ccccc2C)n1
InChIKey: CMYQWDMQWKHNNC-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin)
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 353.47, ALogP 3.28, HBA 4, HBD 1, PSA 54.46, QED 0.78
Compound (SMILES): Cc1cc(-c2ccc3ncc(-c4cnn(C)c4)n3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: SLLWDVCXHJGGIT-HNNXBMFYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant N-terminal FLAG-tagged full-length human PI3K p110alpha/human p85alpha co- expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.5, ALogP 3.86, HBA 6, HBD 0, PSA 68.32, QED 0.51
Compound (SMILES): O=C(Nc1cncc2ccccc12)N1C[C@H]2CN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@H]2C1
InChIKey: GOWSCYFNGMCICJ-ZRZAMGCNSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH1 incubated for 60 mins
Measurement: IC50 = 1348 nM (pChEMBL 5.869999885559082)
Descriptors: MW 499.01, ALogP 6.28, HBA 4, HBD 1, PSA 57.7, QED 0.35
Compound (SMILES): CCCC[C@@H](Nc1nc(N)nc2cccnc12)C(=O)O
InChIKey: CUISRYABPLGJHM-SECBINFHSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 in human cryopreserved PBMC assessed as inhibition of IL-12p40 production measured after 24 hrs
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 275.31, ALogP 1.66, HBA 6, HBD 3, PSA 114.02, QED 0.73
Compound (SMILES): CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1ccccn1.Cl
InChIKey: KXNKIKXTGRMLEY-YCBFMBTMSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) by TR-FRET assay
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 495.58, ALogP 4.94, HBA 6, HBD 2, PSA 91.76, QED 0.27
Compound (SMILES): Nc1nc(N2CCC3(CCC[C@H]3N)CC2)cnc1Sc1cccc(NC(=O)c2c(O)nc3n(c2=O)CCCC3)c1Cl
InChIKey: QZVSNMBRLYUYQI-GOSISDBHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of [IRSl_pY1172(dPEG8)pY1222] peptide-activated SHP2 (unknown origin) using DiFMUP as substrate preincubated for 30 to 60 mins followed by substrate addition and measured after 30 mins by fluorescence method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 597.14, ALogP 3.81, HBA 11, HBD 4, PSA 165.28, QED 0.34
Compound (SMILES): C=C(C)c1cn(-c2c(F)ccc(OC)c2Cl)c(=O)c2cc(F)c(-n3nc(CO)n(CC)c3=O)cc12
InChIKey: BJTDLDPTJSRNTH-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH (30 to 390 residues) expressed in Escherichia coli using dihydroorotate as substrate and CoQ10 as co-substrate by DCIP dye based spectrophotometry analysis
Measurement: IC50 = 0.267 nM (pChEMBL 9.569999694824219)
Descriptors: MW 502.91, ALogP 3.82, HBA 8, HBD 1, PSA 91.28, QED 0.43
Compound (SMILES): Nc1cc([C@H](CCN[C@@H]2CC[C@@H](c3ccccc3)c3ccccc32)c2ccccc2)c2nn[nH]c2n1
InChIKey: KNLSTYRRJSRYCQ-QHWMMSMNSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant human MPO incubated for 10 mins in presence of 120 mM NaCl by aminophenyl fluorescein based assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 474.61, ALogP 5.71, HBA 5, HBD 3, PSA 92.51, QED 0.28
Compound (SMILES): CC(C)(O)COc1ccc(C(F)(F)F)cc1C(=O)Nc1cc(C(C)(C)C)nn1C[C@H]1CCCO1
InChIKey: WJXPTMNMVUOPSY-MRXNPFEDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 expressed in CHO cell membrane incubated for 3 hrs by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 483.53, ALogP 4.78, HBA 6, HBD 2, PSA 85.61, QED 0.59
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cc(C(=O)N[C@@H]3CCc4ccccc43)no2)cc1O
InChIKey: IXWUILRSNIQHDM-QGZVFWFLSA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Affinity On-target Cellular interaction (NanoBRET assay (HEK293T cells)) EUB0000731a MLLT3
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 391.43, ALogP 3.17, HBA 5, HBD 2, PSA 95.67, QED 0.71
Compound (SMILES): Br.N=C(N)[Se]Cc1ccc(CN2C(=O)C(=O)c3cc(Cl)cc(Cl)c32)cc1
InChIKey: CCILORANKRCLJP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 (unknown origin) assessed as NADH formation using propionaldehyde as substrate
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 441.18
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(C)(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: VAUPBPMHCJAZEO-ANVYOYFISA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 1197.46
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCCCN)C(C)C)CSSC[C@@H]2NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)C3CCC(=O)N3)[C@@H](C)O)CSSC[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC1=O
InChIKey: NAIHDUVGMVAQOH-IDFYMFIFSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Displacement of europium-labeled Eu(A)-mINSL5 from human RXFP4 expressed in CHO-K1 cells
Measurement: Ki = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 5058.9
Compound (SMILES): CC(C)(C)n1nc(-c2ccccc2)c2c(NC(=O)CCl)ncnc21
InChIKey: NKCQTELDEIJZRQ-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of His6-tagged p97 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in ATPase activity measured after 60 mins by biomol green reagent based assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 343.82, ALogP 3.43, HBA 5, HBD 1, PSA 72.7, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nc(CN3CCCCC3)c(-c3cccc([N+](=O)[O-])c3)s2)cc1
InChIKey: HBOLQRQDGVAUHB-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Mus musculus
UniProt: Q91WN4
Assay: Inhibition of mouse liver mitochondrial KMO using kynurenine as substrate by measuring the 3-HK formation preincubated for 5 mins followed by substrate addition and measured after 40 mins by LC-MS/MS analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 472.59, ALogP 4.81, HBA 7, HBD 1, PSA 105.44, QED 0.39
Compound (SMILES): CCOC(=O)c1cnc(N)n2nc(-c3ccc(O)c(O)c3)nc12
InChIKey: RLWCDORLWHHVNI-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human N-terminal GST-tagged CK1delta (1 to 294 residues) using casein as substrate measured after 60 mins in presence of ATP by Kinase-Glo reagent-based luminescence assay
Measurement: IC50 = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 315.29, ALogP 0.96, HBA 9, HBD 3, PSA 135.86, QED 0.48
Compound (SMILES): CCn1cc(NC(=O)NCc2ccc(F)cc2)c2cc(-c3nc(CN(CCO)CCO)cs3)ccc21
InChIKey: WNJCSMCNGNQFOO-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 1 min for 30 mins by fluorescence microplate reader assay
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 511.62, ALogP 4.03, HBA 7, HBD 4, PSA 102.65, QED 0.24
Compound (SMILES): COc1cc(-c2cnc3c(N4CCCC(CNC(=O)c5ccccc5)C4)snc3c2)ccc1N
InChIKey: OVHSWFUBEGZDAV-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of tracer 222 binding to GAK (unknown origin) incubated for 1 hr by Lanthascreen TR-FRET assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 473.6, ALogP 4.6, HBA 7, HBD 2, PSA 93.37, QED 0.4
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCC)NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](C)CNC(=O)[C@@H](C)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O
InChIKey: DVLZKZHOEQOLOQ-HYZQQMERSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 endogenously expressed in human OVCAR-5 cells assessed as increase in IBMX-induced cAMP accumulation pretreated with IBMX for 40 mins followed by compound addition and measured after 30 mins by HTRF assay
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 4165.95
Compound (SMILES): COc1ccc(C(=O)N(CC(C)(C)C#N)c2ccccn2)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1
InChIKey: KNOIONNTORPZTC-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells incubated for 60 mins by FLIPR based Ca2+ mobilization assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 610.76, ALogP 6.55, HBA 7, HBD 1, PSA 115.99, QED 0.23
Compound (SMILES): COCCOc1cc(NC(=O)N2CCCc3cc(CN4C[C@@H](C)N[C@@H](C)C4)c(C=O)nc32)ncc1C#N
InChIKey: IKPPEZYAZCCZLQ-HDICACEKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel in presence of dofetilide by competition binding assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 507.6, ALogP 2.35, HBA 9, HBD 2, PSA 132.71, QED 0.41
Compound (SMILES): C[C@@]1(O)CCC[C@H]1n1c(=O)ccc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIKey: DVAPMYJVUZJNDK-DNVCBOLYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 2.19 nM (pChEMBL 8.65999984741211)
Descriptors: MW 421.52, ALogP 1.1, HBA 8, HBD 2, PSA 117.42, QED 0.76
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC1(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O)CCCC1
InChIKey: TVUHBXXKWBTKSB-XNRQVXKYSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1223.5
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OC1CCN(Cc2ccccc2)CC1
InChIKey: PRPWHGXEZKOGPD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human N-terminal His6-tagged GSK3beta H350L mutant expressed in baculovirus infected Sf21 cells using prephosphorylated polypeptide as substrate incubated for 1 min followed by substrate addition and measured after 30 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 491.62, ALogP 3.96, HBA 7, HBD 2, PSA 96.45, QED 0.5
Compound (SMILES): Cc1ccc(-c2nc(CC(=O)N(C)Cc3c(F)cccc3Cl)cs2)o1
InChIKey: IYXLRFQGWHHIPC-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay
Measurement: Ki = 11748.98 nM (pChEMBL 4.929999828338623)
Descriptors: MW 378.86, ALogP 4.71, HBA 4, HBD 0, PSA 46.34, QED 0.65
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC(=O)CNC(CC(C)C)C(=O)O
InChIKey: BGYGJQSXOPRLEV-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of Leishmania major DHFR in promastigote stage Leishmania major using dihydrofolic acid as substrate in presence of NADPH measured after 5 days by spectrophotometric method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 447.49, ALogP 1.24, HBA 10, HBD 4, PSA 171.91, QED 0.29
Compound (SMILES): N[C@H]1CN[C@@](CCCCB(O)O)(C(=O)O)C1
InChIKey: SHQWTXRBVVLSOY-VXNVDRBHSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human Arg1 by TOGA assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 230.07
Compound (SMILES): CC(=O)N1C[C@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CC[C@@H]1C
InChIKey: LYLFTAOXPWVPLR-WMLDXEAASA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of recombinant full length BTK (unknown origin) baculovirus infected Sf9 cells using biotinylated EQEDEPEGDYFEWLE-NH2 peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 120 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 555.54, ALogP 4.9, HBA 7, HBD 2, PSA 118.51, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc(C(=O)CC3CCC3)nn2-c2ccc(Cl)cc2)cc1
InChIKey: OCICGVFLZUPXRH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at recombinant human nAChRalpha7 expressed in HEK293 Flip-In cells co-expressing RIC3 assessed as increase in intra cellular calcium level after 10 mins by fluorescence relative to control
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 429.93, ALogP 4.21, HBA 5, HBD 1, PSA 95.05, QED 0.59
Compound (SMILES): Cc1c(OCc2cccc(-c3cccc(C(=O)O)c3)c2)cc2c(c1C)C(=O)C(C1CCCC1)C2
InChIKey: GASRLPRUSRJGRY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGlu2 receptor expressed in HEK293 cells coexpressing GIRK assessed as thallium influx in presence of EC20 glutamate by CODA-RET assay
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 454.57, ALogP 6.79, HBA 3, HBD 1, PSA 63.6, QED 0.45
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C(OC(=O)c4ccccc4F)C(C)(C)C)cc3F)c2cc1OC
InChIKey: KGNYMYBCJZRMLP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr) 4:1 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 3.13 nM (pChEMBL 8.5)
Descriptors: MW 550.56, ALogP 6.53, HBA 7, HBD 1, PSA 95.98, QED 0.25
Compound (SMILES): O=C(Nc1ccc(OC(CO)CO)nc1)c1n[nH]c2ccc(-c3cncc(CN4CCCCC4)c3)cc12
InChIKey: JRKXYICQDHOPTH-UHFFFAOYSA-N
Target: Proto-oncogene Wnt-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04628
Assay: Wnt activity assay: Reporter cell lines were generated by stably transducing cells of cancer cell lines (e.g., colon cancer) with a lentiviral construct that include a Wnt-responsive promoter driving expression of the firefly luciferase gene.Lentiviral constructs were made in which the SP5 promoter, a promoter having eight TCF/LEF binding sites derived from the SP5 promoter, was linked upstream of the firefly luciferase gene. The lentiviral constructs included a hygromycin resistance gene as a selectable marker. The SP5 promoter construct was used to transduce SW480 cells, a colon cancer cell line having a mutated APC gene that generates a truncated APC protein, leading to de-regulated accumulation of β-catenin. A control cell line was generated using another lentiviral construct containing the luciferase gene under the control of the SV40 promoter which does not require β-catenin for activation.Cultured SW480 cells bearing a reporter construct were distributed at approximately 10,000 cells per well into 384 well multiwell plates. Compounds were then added to the wells in half-log dilutions using a three micromolar top concentration. A series of control wells for each cell type received only buffer and compound solvent. Twenty-four hours after the addition of compound, reporter activity for luciferases was assayed, for example, by addition of the BrightGlo luminescence reagent (Promega) and the Victor3 plate reader (Perkin Elmer). Readings were normalized to DMSO only treated cells, and normalized activities were then used for the IC50 calculations.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 502.58, ALogP 2.99, HBA 8, HBD 4, PSA 136.49, QED 0.27
Compound (SMILES): O=S1(=O)N(c2ccccc2)C[C@H](O)[C@]12CCN(Cc1ccc(Cl)c(Cl)c1)C2
InChIKey: JNVNZYPKNHVNMU-RBUKOAKNSA-N
Target: Dedicator of cytokinesis protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7D0
Assay: Inhibition of N-terminal GFP tagged human DOCK5 (1212-1642 residues) expressed in HEK293T cells assessed as reduction in exchange activity incubated for 1 hr by Western blot analysis based Rac-GTP pull-down assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 427.35, ALogP 3.15, HBA 4, HBD 1, PSA 60.85, QED 0.82
Compound (SMILES): COc1cn(-c2ccc(OC3CCN(C4CCCC4)CC3)cc2)ccc1=O
InChIKey: CZAWVRAIDMVXDB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells preincubated for 5 mins followed by forskolin-stimulation and measured after 5 hrs by CRE-driven luciferase reporter gene assay
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 368.48, ALogP 3.63, HBA 5, HBD 0, PSA 43.7, QED 0.81
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O)C(C)C
InChIKey: DLSWIYLPEUIQAV-VMBHQQOKSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins in presence of 0% HSA
Measurement: EC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 4113.64
Compound (SMILES): Cn1cnc2c1c(=O)n(CCCOc1ccc(-c3nnn[nH]3)cc1)c(=O)n2C
InChIKey: TVHKYXQBTBACSL-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A expressed in Sf9 cells using cAMP as substrate after 3 hrs by IMAP TR-FRET assay
Measurement: IC50 = 6.29 nM (pChEMBL 8.199999809265137)
Descriptors: MW 382.38, ALogP 0.08, HBA 10, HBD 1, PSA 125.51, QED 0.47
Compound (SMILES): CCOc1cc([C@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(=O)OCCOCCOCCOCCOCCOC)c3C2=O)ccc1OC
InChIKey: CEMCFBVPQLOBQK-SANMLTNESA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of N-terminal GST tagged full length human PDE4B2 expressed in baculovirus infected Sf9 cell expression system using cAMP as substrate incubated for 60 mins by time-resolved fluorescence competitive immunoassay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 696.77, ALogP 2.74, HBA 13, HBD 1, PSA 174.46, QED 0.13
Compound (SMILES): Cc1nc(-c2ccc(Cl)c(S(=O)(=O)N3CCC[C@@H](C(=O)N4CCc5ccccc54)C3)c2)no1
InChIKey: NMLBFEKQKOLHGU-GOSISDBHSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 486.98, ALogP 3.69, HBA 6, HBD 0, PSA 96.61, QED 0.56
Compound (SMILES): c1ccc(-c2ccc3c(c2)CC(CN2CCNCC2)O3)cc1
InChIKey: ALJTZVUWUVANKY-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-Histamine from human histamine 4 receptor transfected in HEK293T cells incubated for 16 hrs by liquid scintillation counter analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 294.4, ALogP 2.56, HBA 3, HBD 1, PSA 24.5, QED 0.94
Compound (SMILES): CCCCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCC1CCCN(Cc2ccccc2)C1
InChIKey: IXOCBGQTUBYBTN-AZKKKJBWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholineiodide as substrate measured for 5 mins by Ellman's method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 460.67, ALogP 4.89, HBA 3, HBD 3, PSA 60.16, QED 0.34
Compound (SMILES): C=CS(=O)(=O)N1CCC(Cn2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIKey: UMBQMXKPOPXJJD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 490.59, ALogP 4.05, HBA 8, HBD 1, PSA 116.23, QED 0.42
Compound (SMILES): O=S(=O)(NCCCNc1cc(-c2[nH]c(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)c1c(Cl)cccc1Cl
InChIKey: FNAMMCDYRDJZKY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human GST-tagged full length p38a expressed in Escherichia coli expression system using Ser/Thr 04 as substrate incubated for 1 hr in presence of ATP by Z'LYTE assay
Measurement: IC50 = 8250 nM (pChEMBL 5.079999923706055)
Descriptors: MW 594.52, ALogP 6.6, HBA 6, HBD 4, PSA 120, QED 0.14
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)CSc1nc(N)c(C#N)c(-c2ccc(Cl)cc2)n1
InChIKey: RHKHXSMWHHAZLL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B using 5'-cGMP as substrate measured after 90 mins by colorimetric assay
Measurement: IC50 = 24140 nM (pChEMBL 4.619999885559082)
Descriptors: MW 512.45, ALogP 6.31, HBA 8, HBD 1, PSA 105.55, QED 0.18
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc3c4cccnc4nn3c2)cc1
InChIKey: RWKMMCBPUKNIGN-UHFFFAOYSA-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-TN-5B1-4 insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by horse-radish peroxidase/Amplex Red coupled fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.37, ALogP 2.35, HBA 6, HBD 0, PSA 77.22, QED 0.57
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(S(=O)(=O)Oc3cccc(C#N)c3)cc2)c1
InChIKey: ZDBXAGLBYMESDU-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced intracellular calcium influx preincubated for 20 mins followed by ATP addition measured at 0.4 secs interval for 60 times by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 392.44, ALogP 3.89, HBA 5, HBD 1, PSA 96.26, QED 0.66
Compound (SMILES): Cc1cc(-c2ccn3nc(N)nc3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: IBRQJCOMQXDQQV-LBPRGKRZSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant N-terminal FLAG-tagged full-length human PI3K p110alpha/human p85alpha co- expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.42, ALogP 3.04, HBA 5, HBD 1, PSA 76.52, QED 0.79
Compound (SMILES): C[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: CBGCUWGGVHTBIM-ZACQAIPSSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma/LPS-stimulated human whole blood preincubated for 4 hrs followed by IFNgamma/LPS stimulation and incubated for 18 hrs by Rapid-fire mass spectrometry analysis
Measurement: IC50 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 446.98, ALogP 5.67, HBA 3, HBD 1, PSA 59.06, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(C#Cc4ccc(Cl)s4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: ADWCKXIAWARNSR-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 653.18, ALogP 6.14, HBA 8, HBD 2, PSA 128.17, QED 0.19
Compound (SMILES): CO[C@]12CCC3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5c4[C@]3(CCN1C)[C@@H]2O5
InChIKey: URIIOJFHFRUBEG-LEBBCELKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Wistar rat brain membranes measured after 45 mins by scintillation counting method
Measurement: Ki = 0.4352 nM (pChEMBL 9.359999656677246)
Descriptors: MW 385.5, ALogP 2.61, HBA 5, HBD 2, PSA 62.16, QED 0.82
Compound (SMILES): COc1cccc(O)c1C(=O)NCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: BUYXRPOASRGKHF-QFIPXVFZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length FLAG-tagged HDAC1 expressed in HEK293F cells using BML-KI104 as substrate in presence of SAHA as inhibitor preincubated for 3 hrs followed by addition of substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 555.66, ALogP 5.47, HBA 7, HBD 4, PSA 129.23, QED 0.16
Compound (SMILES): O=C(c1ccc(-c2cccs2)cc1)c1sc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)nc1-c1ccccc1
InChIKey: SIPLAMOJHJSNEZ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Correction activity at CFTR F508del mutant (unknown origin) expressed in CFBE41o- cells coexpressing HS-YFP preincubated for 24 hrs followed by forskolin and genistein addition for 30 mins by fluorescence based assay
Measurement: EC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 550.66, ALogP 7.17, HBA 7, HBD 1, PSA 77.52, QED 0.22
Compound (SMILES): CCCCCn1c(-c2ccccc2)nc2c(NCc3ccccc3)ccnc21
InChIKey: ROGJFGQDSRBAMG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using cAMP as substrate incubated for 20 mins measured by Kinase Glo reagent based microplate reader assay
Measurement: IC50 = 16940 nM (pChEMBL 4.769999980926514)
Descriptors: MW 370.5, ALogP 5.9, HBA 4, HBD 1, PSA 42.74, QED 0.39
Compound (SMILES): O=C(Cc1ccc(-c2ccc(O)cc2)cc1)NC[C@@H](O)[C@@H](O)[C@@H]1O[C@](C(=O)[O-])(n2cc(CC3CCCCC3)nn2)C[C@H](O)[C@H]1NC(=O)CO.[Na+]
InChIKey: MYOIBOONZIMVLA-RXHLSFCXSA-M
Target: B-cell receptor CD22 (SINGLE PROTEIN), Homo sapiens
UniProt: P20273
Assay: Binding affinity to recombinant human CD22d1-3-Fc expressed in 293T cells by surface plasmon resonance assay
Measurement: Kd = 766 nM (pChEMBL 6.119999885559082)
Descriptors: MW 681.74, ALogP 0.22, HBA 12, HBD 8, PSA 236.59, QED 0.12
Compound (SMILES): O=C(CCN1CCCc2ccccc21)N1CCC(O)C1
InChIKey: USGWWFWAYIOOFO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from muscarinic M4 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 274.36, ALogP 1.42, HBA 3, HBD 1, PSA 43.78, QED 0.91
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: NPEJVWKBLYRDOM-DBQPWCSESA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1259.53
Compound (SMILES): CC[C@H]1OC2(CCN(CCc3ccccc3)CC2)CN(C)C1=O
InChIKey: QKSGTKTUVCNJNZ-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by whole cell patch clamp assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 316.45, ALogP 2.33, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cccc(OC)c5c4CCN3C[C@H]2CC[C@H]1O
InChIKey: WMMZYEBFJWWUJX-YCSGKXEJSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of N-terminal His/GST-tagged human p300 HAT (965 to 1810 residues) expressed in Sf9 insect cells using H3 peptide as substrate in presence of Ac-CoA measured after 60 mins
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 384.48, ALogP 2.66, HBA 5, HBD 2, PSA 74.79, QED 0.78
Compound (SMILES): CC(=O)Nc1cc(Nc2ccc(F)cc2)c2cc(C(=O)O)[nH]c2c1
InChIKey: OAJMIUWEPANPOP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 = 5280 nM (pChEMBL 5.28000020980835)
Descriptors: MW 327.32, ALogP 3.71, HBA 3, HBD 4, PSA 94.22, QED 0.59
Compound (SMILES): CC[C@H](N)C(=O)N[C@H]1CCN[C@@](CCCCB(O)O)(C(=O)O)C1
InChIKey: GLXALFMDGKVLJP-COPLHBTASA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant arginase 1 expressed in Escherichia coli using thioarginine by Ellman's assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 329.21
Compound (SMILES): CCC(=O)NCCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: GKKQGWIYMDXHHO-LNLSOMNWSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK299 from Y1 receptor in human SK-N-MC cells by radioligand binding assay
Measurement: Ki = 0.07413 nM (pChEMBL 10.130000114440918)
Descriptors: MW 629.76, ALogP 2.64, HBA 5, HBD 7, PSA 187.04, QED 0.07
Compound (SMILES): CC(C)(O)c1nc(-c2cccc(-c3ncc(-c4cnc(-c5ccccn5)nc4)[nH]3)c2)no1
InChIKey: ABRROMORCKFOQF-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of HPGDS (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 3203 nM (pChEMBL 5.489999771118164)
Descriptors: MW 425.45, ALogP 3.87, HBA 8, HBD 2, PSA 126.5, QED 0.43
Compound (SMILES): COCCCCC[C@@H]1CCc2cc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)ccc2C1
InChIKey: ZJPSQGKCYKMKSJ-VOQZNFBZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]-SIP from human recombinant S1P1 expressed in CHO cell membranes measured after 45 mins by TopCount scintillation counting method
Measurement: IC50 = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 425.51, ALogP 4.07, HBA 4, HBD 3, PSA 102.01, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1C/C=C\C[C@@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)O
InChIKey: OIEVKRWAKSOSSP-KPXSHXKBSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]Tyr3-neurotensin from human recombinant NTS1 stably expressed in CHO-K1 cell membranes incubated for 60 mins by gamma counter analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 716.88, ALogP -0.58, HBA 10, HBD 10, PSA 281.09, QED 0.07
Compound (SMILES): Cc1cc(OCc2cccc(F)c2)ccc1CN[C@@H](C)C(N)=O
InChIKey: MQWKHQMEIHCHGU-ZDUSSCGKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in Sf9 cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition for 60 mins by Luminex assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.38, ALogP 2.68, HBA 3, HBD 2, PSA 64.35, QED 0.83
Compound (SMILES): CCCOc1ccc2c(c1)C(=O)/C(=C/c1ccc(O)c(OC)c1)C2
InChIKey: RROSMFJBEQZCDW-OQLLNIDSSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase preincubated for 10 mins followed by 4-MUO addition and measured at 60 sec interval for 40 mins by multi plate micro plate reader
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 324.38, ALogP 4.01, HBA 4, HBD 1, PSA 55.76, QED 0.84
Compound (SMILES): CN(C)C(CNC(=O)CCC(=O)c1ccc(F)cc1F)c1ccsc1
InChIKey: FTXXSGOASSCJPW-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in CHO-K1 cells co-expressing beta-arrestin assessed as reduction in compound-1 induced response pre-incubated for 15 mins before compound-1 addition
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 366.43, ALogP 3.41, HBA 4, HBD 1, PSA 49.41, QED 0.73
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)cc1
InChIKey: RSEGOHMKRVRWOE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) using biotin-labelled KKKVLTQMGSPSIRCSpSVS substrate in presence of [gamma33P] ATP measured after 40 min
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 417.47, ALogP 5.45, HBA 4, HBD 2, PSA 83.56, QED 0.4
Compound (SMILES): CCCOc1ccc2c(c1[C@H]1C[C@@H]1CN)CCO2.Cl
InChIKey: UWVLPYSRFUDFMR-IYJPBCIQSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 247.34, ALogP 2.47, HBA 3, HBD 1, PSA 44.48, QED 0.87
Compound (SMILES): C[C@H]1CN(CC[C@H]2CC[C@H](N3C(=O)c4ccccc4C3=O)CC2)CCc2ccc(Cl)cc21
InChIKey: ADVQAEICXAHZOY-IPJJNNNSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from recombinant human D2L receptor expressed in CHO cells
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 451.01, ALogP 5.55, HBA 3, HBD 0, PSA 40.62, QED 0.57
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2ccccc2F)c(-c2cn(C)c(=O)c3cncn23)c1
InChIKey: BCUVMUZLTMLHIW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 1 hr by AlphaScreen assay relative to control
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 442.47, ALogP 3.39, HBA 7, HBD 1, PSA 94.7, QED 0.49
Compound (SMILES): CCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(=N)N)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(I)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)O
InChIKey: VFFKQQRMJICZKZ-YRSRKIOTSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Agonist activity at rat APJ receptor stably expressed in CHO cell membranes in presence of [35S]GTPgammaS by scintillation proximity assay
Measurement: EC50 = 3.56 nM (pChEMBL 8.449999809265137)
Descriptors: MW 2779.12
Compound (SMILES): CNC(=O)COCC(=O)NCCCCNC(=O)COCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: ASENGHRUTMGCNR-YNWXFNELSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-NLX from mouse mu opioid receptor expressed in CHO cells measured after 1.5 hrs by competitive-binding assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 657.77, ALogP -0.77, HBA 10, HBD 6, PSA 187.79, QED 0.12
Compound (SMILES): N#Cc1ccc(Nc2cc(NCCCCc3ccccc3)nc(-c3ccccc3)n2)cc1
InChIKey: ZVFWVBKBTBQVAS-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK-II cells assessed as reduction in pheophorbide A efflux measured after 2 hrs by flow cytometry
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 419.53, ALogP 6.19, HBA 5, HBD 2, PSA 73.63, QED 0.32
Compound (SMILES): Cn1nc(C(C)(C)C)cc1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC#N
InChIKey: RUJRINHGQAHHCG-HNNXBMFYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substrate addition by fluorimetric assay
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 367.45, ALogP 1.7, HBA 5, HBD 2, PSA 99.81, QED 0.76
Compound (SMILES): COc1cc(OCCN2CC(CF)C2)ccc1[C@@H]1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC1(F)CC1
InChIKey: WGPNQLJIEZDDHM-CLYVBNDRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ER-alpha level incubated for 18 to 24 hrs by Alexa fluor 488/Hoechst staining based immunofluorescence imaging analysis
Measurement: IC50 = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 496.6, ALogP 4.69, HBA 5, HBD 1, PSA 53.62, QED 0.47
Compound (SMILES): COc1ccc(-n2c(-c3sc(NC(=O)c4ccco4)nc3-c3ccccc3)nc3ccccc3c2=O)cc1
InChIKey: ZBGMKBKMVOGMLL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes incubated for 90 mins by radioligand competition assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 520.57, ALogP 6.03, HBA 8, HBD 1, PSA 99.25, QED 0.29
Compound (SMILES): COc1ccc([C@@H]2[C@H]3CSCN3C3(C(=O)c4ccccc4C3=O)[C@]23CSc2ccccc2C3=O)cc1
InChIKey: BXOSYALHTUWIFI-MBEZDYHHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate preincubated with enzyme for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 513.64, ALogP 4.96, HBA 7, HBD 0, PSA 63.68, QED 0.45
Compound (SMILES): C=CS(=O)(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)n[nH]c(=O)c32)C1
InChIKey: UFDBUQFSYVPGGK-QGZVFWFLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human His-tagged full length BTK expressed in baculovirus expression system using TK1 as substrate incubated for 60 mins by HTRF assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 492.56, ALogP 3.27, HBA 8, HBD 2, PSA 136.2, QED 0.42
Compound (SMILES): NC(=O)C(SCc1ccnc(Cl)c1)C1CCCC1
InChIKey: QXTMPSURCBYWKX-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 284.81, ALogP 3.01, HBA 3, HBD 1, PSA 55.98, QED 0.85
Compound (SMILES): C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)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(N)=O
InChIKey: RHMALYOXPBRJBG-XDHURCCUSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing Gbeta1-RGFP protein assessed as induction of G protein activation incubated for 15 mins by BRET assay
Measurement: EC50 = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 1381.61
Compound (SMILES): CN1CCN(C)c2cc(N3CCC3)nc3cc(nn23)[C@@H]2CCCCN2C(=O)c2cc(F)ccc2OCC1=O
InChIKey: AOCKQJYVQIFDFU-NRFANRHFSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P03420
Assay: Inhibition of F protein in Respiratory syncytial virus A2 infected in HepG2 cells assessed as reduction in virus-induced cytopathic effect incubated for 4 days by XTT assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 521.6, ALogP 2.73, HBA 8, HBD 0, PSA 86.52, QED 0.49