lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)O)N=[N+]=[N-]
InChIKey: NNDHCRGVTNXNJW-ZWKOTPCHSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Competitive inhibition of human S1PL using varying levels of RBM13 as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 407.49, ALogP 5.62, HBA 4, HBD 3, PSA 135.75, QED 0.08
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1O)N1CCN(c2ccccn2)CC1
InChIKey: ZPZVREJFRQRDRN-XDHOZWIPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 4820 nM (pChEMBL 5.320000171661377)
Descriptors: MW 341.37, ALogP 1.36, HBA 6, HBD 3, PSA 101.29, QED 0.58
Compound (SMILES): CC(C)CN1[C@H](c2ccc(OCCN3CC(CF)C3)cc2)c2ccc3[nH]ncc3c2C[C@H]1C
InChIKey: ORDDIXHSVIQHGM-XHCCPWGMSA-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 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 450.6, ALogP 4.84, HBA 4, HBD 1, PSA 44.39, QED 0.53
Compound (SMILES): CN(C)c1ccc2c(-c3ccc(C(=O)NCCN4CCN(CCCCC5CCN(CC(=O)N6c7ccccc7NC(=O)c7ccccc76)CC5)CC4)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XRXWFCPDAPVERE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M2 expressed in CHO-K9 cell membranes measured after 3 hrs by radioligand competition binding assay
Measurement: Ki = 0.2399 nM (pChEMBL 9.619999885559082)
Descriptors: MW 931.15, ALogP 5.83, HBA 10, HBD 2, PSA 147.75, QED 0.08
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc(-n3nc(C)cc3C)cc2)[nH]1
InChIKey: YHTZNGLUOLBVJD-IZLXSDGUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using compound purified by traditional preparative HPLC work-flow
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 544.74, ALogP 5.7, HBA 6, HBD 2, PSA 95.91, QED 0.29
Compound (SMILES): Oc1ccc(CNC2CCN(Cc3ccccc3)C2)c(O)c1
InChIKey: NCCVVESLAYPODT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 2692 nM (pChEMBL 5.570000171661377)
Descriptors: MW 298.39, ALogP 2.46, HBA 4, HBD 3, PSA 55.73, QED 0.79
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#Cc3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2)[nH]1)c1ccccc1.Cl.Cl
InChIKey: IRVPRWISVYUDRG-RYYFUXLTSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 3a NS5A infected in Huh7 cells assessed as reduction in viral replication incubated 3 days and measured by bright Glo-luciferase reporter gene assay
Measurement: IC50 = 4.917 nM (pChEMBL 8.3100004196167)
Descriptors: MW 744.85, ALogP 5.01, HBA 8, HBD 4, PSA 174.64, QED 0.17
Compound (SMILES): Cc1ncnc(C2CC2)c1-c1ncc2nc(NCc3ccc(S(C)(=O)=O)nc3)c(=O)n([C@@H](C)C3CC3)c2n1
InChIKey: DAUWJIIXKUHDQV-HNNXBMFYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at GAL4 DBD-fused human RORgamma LBD expressed in pGL4.3 luc2P/GAL4UAS/hygro and pBIND transfected HEK293 cells assessed as inhibition of RORgamma driven transcriptional activity incubated for 20 to 24 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 532.63, ALogP 3.21, HBA 11, HBD 1, PSA 145.51, QED 0.36
Compound (SMILES): O=C(CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12)NS(=O)(=O)c1ccc(Br)cc1
InChIKey: ACJMZWDXPVFOLG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsome using probe substrate measured after 20 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 622.36, ALogP 5.42, HBA 7, HBD 1, PSA 93.95, QED 0.28
Compound (SMILES): CS(=O)(=O)C[C@H](O)[C@@H](N)C(=O)N1CCC(Cc2ccc(C#Cc3ccc(CO)cc3)cc2)CC1
InChIKey: RNBZGRMVKCFVJP-LOSJGSFVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP-3 by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 484.62, ALogP 1.09, HBA 6, HBD 3, PSA 120.93, QED 0.51
Compound (SMILES): CC(C)C[C@H]1CN(C2CCN(c3nc(N)n[nH]3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: JUBVZHROMXPRJA-PMACEKPBSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D7Q1
Assay: Inhibition of recombinant full-length C-terminal his-tagged mouse CHIT1 expressed in CHO-K1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N',N"-triacetylchitotrioside as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 433, ALogP 3.37, HBA 6, HBD 2, PSA 83.3, QED 0.73
Compound (SMILES): O=C(Nc1cncc(-c2cc3c(-c4cc5cnccc5[nH]4)n[nH]c3cn2)c1)C1CCCCC1
InChIKey: QEILVBBRNIFRDL-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 437.51, ALogP 5.08, HBA 5, HBD 3, PSA 112.24, QED 0.36
Compound (SMILES): O=C(CCN1CCCc2ccccc21)Nc1cccnn1
InChIKey: BFXWIESZWHPGNR-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 = 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 282.35, ALogP 2.26, HBA 4, HBD 1, PSA 58.12, QED 0.93
Compound (SMILES): CC(=O)Nc1ccc(Oc2cccc3ccccc23)c(Cl)c1
InChIKey: WQLXPOZIXPXNJJ-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Agonist activity at recombinant full-length human ERRalpha expressed in MG63 cells assessed as transcriptional activation incubated for 18 hrs by dual-Glo luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.77, ALogP 5.24, HBA 2, HBD 1, PSA 38.33, QED 0.72
Compound (SMILES): O=C(Nc1c[nH]nc1-c1c(OC(F)F)ccc(Cl)c1F)c1cnn2cccnc12
InChIKey: IZDWBWBZAMWGPQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (812 to 1132 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 422.75, ALogP 3.77, HBA 6, HBD 2, PSA 97.2, QED 0.51
Compound (SMILES): COc1ccc2nn(CC(=O)N[C@@H](C)c3ccc(Cl)c(F)c3)c(=O)n2n1
InChIKey: SERVBVWAGPGPGH-VIFPVBQESA-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 379.78, ALogP 1.57, HBA 7, HBD 1, PSA 90.52, QED 0.73
Compound (SMILES): CC(=O)N(Cc1cc2c(nc1C=O)N(C(=O)Nc1cc(OC(C)C)c(C#N)cn1)CCC2)C(C)C
InChIKey: ONOWRSVLYIIVOM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant non-phosphorylated FGFR4 kinase domain (442 to 753) (unknown origin) expressed in Sf9 insect cells using 5-Fluo-Ahx-KKKKEEIYFFFG-NH2 peptide as substrate in presence of ATP measured after 60 mins by caliper microfluidic mobility shift assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 478.55, ALogP 3.69, HBA 7, HBD 1, PSA 128.52, QED 0.6
Compound (SMILES): N#Cc1cccnc1N1CCN(c2nc(Nc3cccc(C(F)(F)F)c3)nc(Nc3ccc(F)c(Cl)c3)n2)CC1
InChIKey: ZEFOPDDDFZWYRD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate incubated for 5 mins followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 3603 nM (pChEMBL 5.440000057220459)
Descriptors: MW 569.95, ALogP 5.76, HBA 9, HBD 2, PSA 105.89, QED 0.28
Compound (SMILES): CCOc1ccc2occc2c1[C@H]1C[C@@H]1CN.Cl
InChIKey: GHJYHQVUKYWAKG-XQKZEKTMSA-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 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 231.29, ALogP 2.89, HBA 3, HBD 1, PSA 48.39, QED 0.88
Compound (SMILES): CN1CCc2sc(-c3ccc4c(Cl)cc(C(N)=O)n4n3)cc2C1
InChIKey: HBRTYDFEGSWVMX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP-2 (unknown origin)
Measurement: IC50 = 363.35 nM (pChEMBL 6.440000057220459)
Descriptors: MW 346.84, ALogP 2.8, HBA 5, HBD 1, PSA 63.63, QED 0.78
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)CSCC(=O)NCCCCNC(=O)CSC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: RKEWOZGNPDOLSR-FEJFBVIRSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Activation of human NPFF2R overexpressing CHO cells assessed as inhibition of forskolin-stimulated cAMP degradation incubated for 30 mins in presence of IBMX and 10% FBS by fluorescence based assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 3730.27
Compound (SMILES): C=CC(=O)N(C(=O)C=C)c1ncnc2c1c(-c1ccc3ccccc3c1)nn2C(C)(C)C
InChIKey: GBJJSEKFTDIZAD-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 in human HeLa cells assessed as reduction in proteasomal turnover of p97-dependent reporter substrate UbG76V-GFP incubated for 120 mins by luciferase reporter gene assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 425.49, ALogP 4.63, HBA 6, HBD 0, PSA 80.98, QED 0.45
Compound (SMILES): O=C(NCc1ncccc1Cl)c1ccc2c(c1)C1(CCS(=O)(=O)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1
InChIKey: LMGSSYZDNYAASB-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as inhibition of LHRH-induced response preincubated for 20 mins followed by LHRH addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 604.13, ALogP 4.24, HBA 6, HBD 1, PSA 113.51, QED 0.45
Compound (SMILES): C[C@@H](Nc1ccn2ncc(Nc3c(N4CC[C@H](O)C4)c(=O)c3=O)c2n1)c1cc(F)ccc1F
InChIKey: VGNCTJVAUAZQDJ-YPMHNXCESA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of Trk-B (unknown origin)
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 454.44, ALogP 2.09, HBA 9, HBD 3, PSA 111.86, QED 0.38
Compound (SMILES): O=C(Nc1cccc(Oc2ccccc2)c1)N1CCOc2ccc(-c3ccncc3)cc2C1
InChIKey: WYIJQVYRDZGFGZ-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQN9
Assay: Agonist activity at mouse GPR142 expressed in CHO cells measured for 3 mins by Fluo-4M dye based FLIPR assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 437.5, ALogP 5.97, HBA 4, HBD 1, PSA 63.69, QED 0.43
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCCC(Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: AYHWTHWMLDRSHF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 561.76, ALogP 5.11, HBA 9, HBD 2, PSA 117.43, QED 0.27
Compound (SMILES): C[C@H](NC(=O)Cn1nc2c(N3CCNCC3)nccn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: XWOLJZNSTOKHPS-LBPRGKRZSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 433.88, ALogP 0.97, HBA 8, HBD 2, PSA 96.56, QED 0.62
Compound (SMILES): Cc1cc(Nc2ccc(C#N)c(C(F)(F)F)c2)nc(-c2ccccc2)n1
InChIKey: QEIAGRQNNBXJJY-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells co-expressing GFP preincubated for 15 mins followed by pheophorbideA addition and measured after 2 hrs by flow cytometric analysis
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 354.34, ALogP 5.09, HBA 4, HBD 1, PSA 61.6, QED 0.71
Compound (SMILES): CC1(C)CNc2nc(nc(-c3cccc(C(F)(F)F)n3)n2)Nc2cc(cc(C(F)(F)F)c2)OCCCO1
InChIKey: FYQLXIVNWHIVQK-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 = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 528.46, ALogP 5.7, HBA 8, HBD 2, PSA 94.08, QED 0.39
Compound (SMILES): CN1CCN(c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)CC(C)(C)C)c6)cc45)cc23)CC1
InChIKey: MXMFWQYXHULLJI-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 522.66, ALogP 5.29, HBA 6, HBD 3, PSA 105.83, QED 0.29
Compound (SMILES): CC(=O)N(C)[C@H]1CCN(C(=O)c2ccc(NC(C)(C)CCO)nc2)C1
InChIKey: KPVHQUACMWDXFV-HNNXBMFYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of human vanin-1 in whole blood
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 348.45, ALogP 1.35, HBA 5, HBD 2, PSA 85.77, QED 0.81
Compound (SMILES): CN(Cc1c(-c2cc(Cl)cc(Cl)c2)cnc2ncn(-c3cccc(O)c3)c(=O)c12)C[C@@H]1CCCN1
InChIKey: JEFFJUZFKOBANW-IBGZPJMESA-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 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 510.43, ALogP 4.64, HBA 7, HBD 2, PSA 83.28, QED 0.39
Compound (SMILES): COCCc1cccc(Oc2ccc(-c3ccc(C(C)NC(C)=O)cc3)cc2)c1
InChIKey: OPGCTLYHJTWVTF-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human N-terminal His6-tagged ACC2 expressed in baculovirus infected Sf9 insect cells using acetyl-CoA as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins Rapidfire-Mass spectrometry
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 389.5, ALogP 5.53, HBA 3, HBD 1, PSA 47.56, QED 0.55
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(CCC(=O)O)n[nH]2)cc1
InChIKey: LMMMWACLXDXUMW-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Binding affinity to recombinant FXR-LBD (unknown origin) expressed in Escherichia coli BL21 (DE3) gold cells by isothermal titration calorimetry
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 272.35, ALogP 3.39, HBA 2, HBD 2, PSA 65.98, QED 0.9
Compound (SMILES): COc1ccc(CN(C(C)=O)c2cc(C)cc(C)c2)cc1
InChIKey: NLUGICIWJUOHTJ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from wild-type human TSPO expressed in HEK293 cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 500.3 nM (pChEMBL 6.300000190734863)
Descriptors: MW 283.37, ALogP 3.87, HBA 2, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): CN(CCN(C)Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12)Cc1coc2ccccc2c1=O
InChIKey: CGZGREJALKBYGX-UHFFFAOYSA-N
Target: Tumor necrosis factor ligand superfamily member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: O14788
Assay: Binding affinity to GST-fused human RANKL extracellular domain (Lys159 to Asp317 residues) expressed in Escherichia coli BL21(DE3) pLysS by fluorescence spectrophotometric assay
Measurement: Kd = 5240 nM (pChEMBL 5.28000020980835)
Descriptors: MW 515.64, ALogP 4.55, HBA 7, HBD 0, PSA 75.76, QED 0.29
Compound (SMILES): CCc1ccc2c(c1)C(C1=C[C@H](C)N(C)CC1)=Nc1ccccc1N2
InChIKey: YVZHKKQVYYSSEE-HNNXBMFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 167.5 nM (pChEMBL 6.78000020980835)
Descriptors: MW 331.46, ALogP 5.08, HBA 3, HBD 1, PSA 27.63, QED 0.83
Compound (SMILES): O=c1[nH]nc(-c2ccc(Cl)c(C(F)(F)F)c2)s1
InChIKey: SHHFCUIERCCSHO-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Biochemical Notum Enzymatic Activity Assay: An Echo liquid handler was used to acoustically dispense 500 nL of compounds into dry Greiner 384-well plates (catalog #781076), followed by 25 μL of 2 μM trisodium 8-octanoyloxypyrene-1,3,6-trisulfonate (OPTS, Sigma #74875) solution in 50 mM Tris, 5 mM CaCl2), 0.5 mM MgCl2, pH 7.4 assay buffer, and 25 μL of 2.38 nM notum carboxyesterase enzyme solution in the same buffer to every well in the assay plate. After 1 hour incubation at room temperature, fluorescence was measured on a PheraSTAR FSX microplate reader with an excitation wavelength of 485 nm and emission wavelength of 520 nm.
Measurement: IC50 = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 280.66, ALogP 3.17, HBA 3, HBD 1, PSA 45.75, QED 0.87
Compound (SMILES): O=C(O)c1coc2cc(N3CCC(F)(COCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)ccc12
InChIKey: OGZGFXCIQUYWBL-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in HEK293 cells measured after 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 559.42, ALogP 7.5, HBA 6, HBD 1, PSA 88.94, QED 0.24
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC1CC1
InChIKey: RTZCOIZFSLQMHI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 1 min followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 613.79, ALogP 5.2, HBA 9, HBD 4, PSA 130.16, QED 0.14
Compound (SMILES): C=CC(=O)Nc1ccccc1C(=O)Nc1n[nH]c2cc(-c3cc(OC(F)(F)F)ccc3F)ccc12
InChIKey: RSCCAVRRZAJCLF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin)
Measurement: IC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 484.41, ALogP 5.64, HBA 4, HBD 3, PSA 96.11, QED 0.24
Compound (SMILES): O=C(N[C@H]1CCN(C2CCC2)C[C@@H]1C(=O)NC1(c2ncccn2)CC1)c1cc(-c2ccc(F)cc2F)on1
InChIKey: QKLGYSXKZLVSCF-FPOVZHCZSA-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 -40 mV holding potential by Q-patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.56, ALogP 3.19, HBA 7, HBD 2, PSA 113.25, QED 0.49
Compound (SMILES): CCc1ccc(S(=O)(=O)Nc2cc(-n3c(C)nc4ccccc4c3=O)ccc2F)s1
InChIKey: UFQKEYUIACWHNI-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at recombinant human NOD2 expressed in HEK293 cells assessed as inhibition of MDP-induced IL8 release measured after 24 hrs by HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 443.53, ALogP 4.26, HBA 6, HBD 1, PSA 81.06, QED 0.5
Compound (SMILES): Cc1cnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCN(C(=O)C5(C)COC5)C4)n4ccnc(N)c34)c(F)c2)cn1
InChIKey: IQEDEOHQNJZHPK-GOSISDBHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC assessed as reduction in cell surface CD69 expression preincubated for 1 hr followed by stimulation with goat anti-human IgM F(ab')2 for 18 hrs by immunostaining analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 544.59, ALogP 3.21, HBA 9, HBD 2, PSA 140.63, QED 0.39
Compound (SMILES): O=C(Nc1ccc(Br)cc1)NC(C(=O)NC1COC1)C1CCCC1
InChIKey: NLXCZFNPDXVPLX-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO-K1 cells assessed as stimulation of beta-arrestin recruitment incubated for 150 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.29, ALogP 2.64, HBA 3, HBD 3, PSA 79.46, QED 0.72
Compound (SMILES): O=C(NO)c1ccc(Nc2c3ccccc3nc3ccc(F)cc23)cc1
InChIKey: FNXJKKUKSKUSPD-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human N-terminal GST-tagged/C-terminal His-tagged HDAC4 (627 to 1084 residues) expressed in baculovirus expression system using Boc-Lys(TFA)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 347.35, ALogP 4.39, HBA 4, HBD 3, PSA 74.25, QED 0.29
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCN(C(=O)CO)C2
InChIKey: VHAGOIOZMNDCRO-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of crizotinib-resistant ALK L1196M mutant (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 546.05, ALogP 3.68, HBA 9, HBD 3, PSA 133.75, QED 0.39
Compound (SMILES): CN1CC(=O)N2C[C@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4F)c4c(N)nccn34)CC[C@H]2C1
InChIKey: HBUDLVLRHNAKJG-AEFFLSMTSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC assessed as reduction in cell surface CD69 expression preincubated for 1 hr followed by stimulation with goat anti-human IgM F(ab')2 for 18 hrs by immunostaining analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 582.56, ALogP 3.8, HBA 8, HBD 2, PSA 121.75, QED 0.35
Compound (SMILES): CCCCNNC(=O)c1ccc(CNC(=O)/C=C/c2ccccc2)cc1
InChIKey: NUJQZBBINFCTIV-SDNWHVSQSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Allosteric inhibition of HDAC3 in HEK293 cell lysates pre-incubated for 2 hrs before acetylated lysine-aminomethyl coumarin-BOC addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 494.3 nM (pChEMBL 6.309999942779541)
Descriptors: MW 351.45, ALogP 3.05, HBA 3, HBD 3, PSA 70.23, QED 0.37
Compound (SMILES): Cc1ccc(Cn2c3ccccc3c3ccnc(-c4ccccn4)c32)cc1
InChIKey: CNOMOPIYTRRYGU-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of biotinylated Bim peptide (81 to 106 residues) binding to His-tagged Mcl-1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells preincubated for 1 hr followed by biotinylated Bim peptide addition measured after 2 hrs by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.44, ALogP 5.61, HBA 3, HBD 0, PSA 30.71, QED 0.42
Compound (SMILES): Cc1cccc(Cc2cc3cc(O[C@H]4CC[C@@H](C(=O)O)CC4)ccc3n2C)c1
InChIKey: XJLXECGBLJBFCA-RVWIWJKTSA-N
Target: Long-chain-fatty-acid--CoA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33121
Assay: Inhibition of recombinant human ACSL1 assessed as reduction in acetyl-coA prodution incubated for 90 mins in presence of Coenzyme A, ATP and MgCl2 by MALDI-TOF MS analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 377.48, ALogP 5.1, HBA 3, HBD 1, PSA 51.46, QED 0.67
Compound (SMILES): CC(C)SC(=O)N1CCC(Oc2cc(N3CCc4cc([S+]([O-])CCO)ccc43)ncn2)CC1
InChIKey: LJHJMKUTVMICTB-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells co-expressing cyclic AMP response element incubated for 2 hrs by steady-glo luciferase assay
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 490.65, ALogP 3.38, HBA 8, HBD 1, PSA 101.85, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)CCNC(=O)Nc2ccc(F)cc2F)cc1
InChIKey: RYLWUJYKKSBOAJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 371.5 nM (pChEMBL 6.429999828338623)
Descriptors: MW 434.45, ALogP 1.18, HBA 5, HBD 4, PSA 147.46, QED 0.52
Compound (SMILES): CN(C)c1cccc(-c2n[nH]c(=O)o2)c1
InChIKey: SXYZAXOHZJFQTP-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Biochemical Notum Enzymatic Activity Assay: An Echo liquid handler was used to acoustically dispense 500 nL of compounds into dry Greiner 384-well plates (catalog #781076), followed by 25 μL of 2 μM trisodium 8-octanoyloxypyrene-1,3,6-trisulfonate (OPTS, Sigma #74875) solution in 50 mM Tris, 5 mM CaCl2), 0.5 mM MgCl2, pH 7.4 assay buffer, and 25 μL of 2.38 nM notum carboxyesterase enzyme solution in the same buffer to every well in the assay plate. After 1 hour incubation at room temperature, fluorescence was measured on a PheraSTAR FSX microplate reader with an excitation wavelength of 485 nm and emission wavelength of 520 nm.
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 205.22, ALogP 1.1, HBA 4, HBD 1, PSA 62.13, QED 0.8
Compound (SMILES): Br.N=C(N)[Se]Cc1ccc(CN2C(=O)C(=O)c3cc(Cl)ccc32)cc1
InChIKey: CVBHWEJEEHUROW-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.73
Compound (SMILES): C[C@@H](C(=O)NC1CCCCC1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: KELMVNINESROPO-KURKYZTESA-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 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 382.52, ALogP 5.73, HBA 2, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): NC(=O)c1c(NC(=S)NC(=O)c2ccccc2)sc2c1CCC2
InChIKey: IRRJZAVFRDACKO-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BHY3
Assay: Inhibition of GFP-fused mouse ANO1 channel expressed in HEK293A cells assessed as inhibition of ATP-induced channel current amplitude at membrane potential of +80 mV by patch clamp electrophysiology assay
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 345.45, ALogP 2.46, HBA 4, HBD 3, PSA 84.22, QED 0.75
Compound (SMILES): CCCOc1ncc2c(n1)CCN(C(=O)c1cc(C(C)C)c(O)cc1O)C2
InChIKey: CPMCCFZWBCZGOZ-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from N-terminal GRP94 (unknown origin) after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 371.44, ALogP 3, HBA 6, HBD 2, PSA 95.78, QED 0.84
Compound (SMILES): Nc1ncc(-c2ccc(C(=O)O)cc2)cc1-c1ccc(Cl)cc1
InChIKey: RVAGTSXRUDWALM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 in human GripTite 293 MSR cells assessed as reduction in TRAF2 Ser/Thr phosphorylation incubated for 1.5 hrs by ELISA
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 324.77, ALogP 4.35, HBA 3, HBD 2, PSA 76.21, QED 0.75
Compound (SMILES): COc1ccc(-c2ccc3c(c2)COC3=O)n2nc(C3(C(=O)OC4CCOCC4)CC3)nc12
InChIKey: NQBPRPFGIBBYCI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D in human PBMC assessed as reduction in lipopolysaccharide-induced TNFalpha production pre-incubated for 30 mins before LPS stimulation for 18 hrs by AlphaLISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 449.46, ALogP 2.83, HBA 9, HBD 0, PSA 101.25, QED 0.55
Compound (SMILES): CCOc1cc([C@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(=O)OCCOCCOCCOCCOCCOCCOCCOC)c3C2=O)ccc1OC
InChIKey: KODLAJVZSKZXCU-PMERELPUSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of N-terminal GST tagged full length human PDE4C1 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 784.88, ALogP 2.77, HBA 15, HBD 1, PSA 192.92, QED 0.09
Compound (SMILES): Nc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6ccncc6)nccc5[nH]4)c3c2)c1
InChIKey: LAMOBIKYMUWBQW-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 404.44, ALogP 4.21, HBA 6, HBD 3, PSA 122.05, QED 0.41
Compound (SMILES): Cc1cc(F)cnc1N1CCN(C(=O)CCCc2cccc3ncccc23)[C@H](C)C1
InChIKey: OIZGGNJJLMUGKL-GOSISDBHSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic receptor M3 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 406.51, ALogP 4.14, HBA 4, HBD 0, PSA 49.33, QED 0.64
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)c2ccc3nncc(NC4CCC(Nc5ccccc5)CC4)c3c2)cc1
InChIKey: NQSYNOBJGHEEQR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human CB2 receptor expressed in HEK293 cells assessed as forskolin-stimulated cAMP accumulation measured after 30 mins by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 553.54, ALogP 8.95, HBA 4, HBD 2, PSA 49.84, QED 0.2
Compound (SMILES): O=C(CCC(=O)OCCCCCCSc1ccc([N+](=O)[O-])c2nonc12)Nc1ccc(C(F)(F)F)cc1
InChIKey: QZPUQDCREFCVGI-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28161
Assay: Inhibition of GSTM2-2 (unknown origin) using reduced GSH and CDNB as substrate incubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 540.52, ALogP 5.76, HBA 9, HBD 1, PSA 137.46, QED 0.09
Compound (SMILES): O=C(NCc1ccc(F)cc1)C1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIKey: VUOYAALVGSMUHC-UHFFFAOYSA-N
Target: Na(+)/citrate cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YT5
Assay: Selectivity interaction (Citrate uptake inhibition assay (HEK cells expressing human SLC13A5)) EUB0000282b SLC13A5
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 445.34, ALogP 3.85, HBA 3, HBD 1, PSA 66.48, QED 0.76
Compound (SMILES): CC(C)(C)n1nc(-c2ccc(-c3ccccc3)cc2)c2c(N)ncnc21
InChIKey: MKQBBKVKYIFHPM-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 in human HeLa cells assessed as reduction in proteasomal turnover of p97-dependent reporter substrate UbG76V-GFP incubated for 120 mins by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 343.43, ALogP 4.5, HBA 5, HBD 1, PSA 69.62, QED 0.58
Compound (SMILES): COc1ccc(-c2nc(-c3ccccc3O)n(-c3ccc(S(N)(=O)=O)cc3)n2)c(O)c1
InChIKey: HZXXWNOXDLYSFF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of recombinant ovine COX-2 using arachidonic acid as substrate preincubated with compound for 5 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 438.47, ALogP 2.67, HBA 8, HBD 3, PSA 140.56, QED 0.43
Compound (SMILES): c1cncc(-c2ccc3[nH]nc(-c4cc5cccnc5[nH]4)c3n2)c1
InChIKey: CMVRNJIMNIKIAU-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 312.34, ALogP 3.56, HBA 4, HBD 2, PSA 83.14, QED 0.52
Compound (SMILES): O=C(c1cccc(F)c1-c1ncccn1)N1C2CCC1C(Oc1cnc(C(F)(F)F)cn1)C2
InChIKey: ZDDXQIUMQYDLCQ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2R
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 459.4, ALogP 3.92, HBA 6, HBD 0, PSA 81.1, QED 0.55
Compound (SMILES): C=C[C@@]1(C)C=C(C)[C@@H]2[C@@H]3[C@H](Oc4ccc(cc4)C[C@@H]4C(=O)NC(=O)[C@@H]4C(=O)[C@H]31)[C@@H]1[C@@H](C)C[C@@H](C)C[C@]12C
InChIKey: GAPPHVJLWSRLAC-VBMKUXCYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 501.67, ALogP 5.15, HBA 4, HBD 1, PSA 72.47, QED 0.33
Compound (SMILES): Cc1cc(C(=O)Nc2c(Cl)ccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)c2ncnc(N)c2c1
InChIKey: UNHNDJUQODCOFA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha (unknown origin) assessed as XBP-1 slicing luciferase activity incubated for 1 hr followed by stimulation with thapsigargin measured after 5 hrs by luciferase reporter gene assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 521.91, ALogP 4.64, HBA 6, HBD 3, PSA 127.07, QED 0.35
Compound (SMILES): C=CC(=O)Nc1cc(-c2c[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)ccc1OCCN(C)C
InChIKey: FFMBLUIQUJAMEE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibiton of EGFR (unknown origin) expressed in human A431 cells assessed as reduction in EGFR induced cell viability after 96 hrs by CellTiter-Glo assay
Measurement: IC50 = 862 nM (pChEMBL 6.059999942779541)
Descriptors: MW 584.08, ALogP 6.06, HBA 8, HBD 3, PSA 117.29, QED 0.15
Compound (SMILES): O=C(O)C1CN(Cc2ccc3c(c2)OCc2c-3noc2-c2noc(-c3ccccc3)c2C(F)(F)F)C1
InChIKey: KTAXQQZMZFFGQE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgamma-S binding measured after 45 mins by liquid scintillation counting method
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 497.43, ALogP 5.09, HBA 7, HBD 1, PSA 101.83, QED 0.41
Compound (SMILES): COCCN1CC[C@H](NC(=O)c2cc(-c3ccc(F)cc3F)on2)[C@@H](C(=O)NC2(c3ncccn3)CC2)C1
InChIKey: PIQMJKKBIXUIDS-ICSRJNTNSA-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 -40 mV holding potential by Q-patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 526.54, ALogP 2.28, HBA 8, HBD 2, PSA 122.48, QED 0.44
Compound (SMILES): COC(=O)c1ccc(-c2cccc(C3N(C(=O)OC(C)(C)C)CCC34C(=O)Nc3ccccc34)c2)cc1S(C)(=O)=O
InChIKey: CSIIUZYJPVSIJG-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha/LXRbeta expressed in HEK293 cells measured after 20 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 0.341 nM (pChEMBL 9.470000267028809)
Descriptors: MW 576.67, ALogP 5.12, HBA 7, HBD 1, PSA 119.08, QED 0.43
Compound (SMILES): Cc1ccc(SC[C@@H]2[C@@H](O)[C@H]3[C@H](C(=O)O)[C@H]3[C@]2(N)C(=O)O)cc1C.Cl
InChIKey: ITFXZZZIDRFIPI-BYRSKMSESA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Antagonist activity at human recombinant mGlu3 receptor stably expressed in golden hamster AV12 cells co-expressing rat EAAT1 assessed as reduction in DCG IV-induced inhibition of forskolin-stimulated cAMP accumulation preincubated for 20 mins followed by incubation with cAMP-d2 conjugate and anti-cAMP cryptate for 1 hr by HTRF assay
Measurement: IC50 = 61.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 351.42, ALogP 1.12, HBA 5, HBD 4, PSA 120.85, QED 0.59
Compound (SMILES): CN(C)Cc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccc(F)c6)cncc5[nH]4)c3n2)c1
InChIKey: ZIYYMOKJYCWIDW-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 464.51, ALogP 4.83, HBA 6, HBD 2, PSA 99.27, QED 0.38
Compound (SMILES): O=C1NC(=O)/C(=C/C(c2ccc(-c3ccc4cccc(F)c4c3)[nH]c2=O)C2CCCCC2)O1
InChIKey: RLHWDWIGTXQJCD-UCQKPKSFSA-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 446.48, ALogP 5.15, HBA 4, HBD 2, PSA 88.26, QED 0.54
Compound (SMILES): CC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(OC6CC6)ccn5)cc4F)c4c(N)nccn34)C2)COC1
InChIKey: SDFINNXRAFPGPH-LJQANCHMSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC assessed as reduction in cell surface CD69 expression preincubated for 1 hr followed by stimulation with goat anti-human IgM F(ab')2 for 18 hrs by immunostaining analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 585.64, ALogP 4.05, HBA 9, HBD 2, PSA 136.97, QED 0.33
Compound (SMILES): O=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccccc6F)nccc5[nH]4)c3c2)c1)C1CCCC1
InChIKey: XGSPOGHKPCDFAJ-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 516.58, ALogP 7.1, HBA 4, HBD 3, PSA 99.35, QED 0.23
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3F)ccnc2cc1OCC(C)C
InChIKey: FRBWWFCMPFPUEW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD/D835Y double mutant (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 = 62.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 522.58, ALogP 7.14, HBA 7, HBD 2, PSA 107.74, QED 0.25
Compound (SMILES): Cc1cc(Nc2ccc(CC#N)cc2)nc(-c2ccccc2)n1
InChIKey: IWHRIAMDEODAMD-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells co-expressing GFP preincubated for 15 mins followed by pheophorbideA addition and measured after 2 hrs by flow cytometric analysis
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 300.37, ALogP 4.26, HBA 4, HBD 1, PSA 61.6, QED 0.78
Compound (SMILES): O=C(Nc1c[nH]nc1-c1ccccc1OC(F)F)c1cnn2cccnc12
InChIKey: UFPVUPXQPQTRLH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (812 to 1132 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 370.32, ALogP 2.97, HBA 6, HBD 2, PSA 97.2, QED 0.56
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1c(OCC2CC2)ccc2occc12
InChIKey: HMLRTUGCQZRYDU-YLAFAASESA-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 257.33, ALogP 3.28, HBA 3, HBD 1, PSA 48.39, QED 0.89
Compound (SMILES): COc1cc(CNC2CCN(Cc3ccccc3)C2)cc(OC)c1OC
InChIKey: SYXPKAXGFWBJTP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 3221 nM (pChEMBL 5.489999771118164)
Descriptors: MW 356.47, ALogP 3.08, HBA 5, HBD 1, PSA 42.96, QED 0.79
Compound (SMILES): CC[C@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2CCOC[C@H]2C)n1
InChIKey: OJZHUKKBXRODNV-OLZOCXBDSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant human N-terminal GST-tagged mTOR (1360 to 2549 residues) expressed in baculovirus expression system measured after 60 mins by TR-FRET based LanthaScreen Eu kinase binding assay
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 435.48, ALogP 2.29, HBA 9, HBD 1, PSA 102.52, QED 0.76
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1COC(=O)c2ccccc2CSC[C@H](C(=O)N(C)C)NC1=O
InChIKey: URYMNBQTISFUDY-QRVBRYPASA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 Kelch domain (321 to 609 residues) (unknown origin) by SPR based direct binding assay
Measurement: Kd = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 490.58, ALogP 0.16, HBA 7, HBD 2, PSA 125.12, QED 0.58
Compound (SMILES): CNC(=O)c1nn(C)c2ccc(Nc3nccc(-c4cc(CN(C)C)n(C)n4)n3)cc12
InChIKey: PQZMFSCYCVLYQR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by plate-based planar patch clamp method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 419.49, ALogP 1.93, HBA 9, HBD 2, PSA 105.79, QED 0.49
Compound (SMILES): CNc1cc(C)nc(Nc2ccc(OC)c(C3=CCN(C4CCC4)CCC3)c2)n1
InChIKey: SSCBEYUZBRDCJQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of GLP (unknown origin)
Measurement: IC50 = 1066 nM (pChEMBL 5.96999979019165)
Descriptors: MW 393.54, ALogP 4.61, HBA 6, HBD 2, PSA 62.31, QED 0.75
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CCN(C/C=C/C(=O)NCCN2CCCCC2)C3)nc1-c1cnn(C(C)C)c1
InChIKey: KPOGQKLMDVMRPR-BQYQJAHWSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Mus musculus
UniProt: Q62120
Assay: Inhibition of JAK2 V617F mutant in mouse BaF3 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 542.73, ALogP 4.49, HBA 8, HBD 2, PSA 91.21, QED 0.36
Compound (SMILES): CO[C@@]12CC[C@H](N[C@H](Cc3ccccc3)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: SILMEZJWWQTRJT-MMUDNFAGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin II from delta opioid receptor in rat brain membranes incubated for 45 mins by liquid scintillation counting method
Measurement: Ki = 3.69 nM (pChEMBL 8.430000305175781)
Descriptors: MW 464.56, ALogP 2.48, HBA 6, HBD 3, PSA 91.26, QED 0.61
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)C(=O)N1CCC(c2ccnc(C(F)(F)F)c2Cl)CC1
InChIKey: UJDOVTBKENFSPN-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO in HEK cells
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 447.24, ALogP 4.15, HBA 4, HBD 1, PSA 75.19, QED 0.7
Compound (SMILES): O=c1c2ccccc2oc2ccc(O[C@H]3CC[C@H](C(=O)O)CC3)cc12
InChIKey: NEAPRUOOAMACBC-JOCQHMNTSA-N
Target: Long-chain-fatty-acid--CoA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33121
Assay: Inhibition of recombinant human ACSL1 assessed as reduction in acetyl-coA prodution incubated for 90 mins in presence of Coenzyme A, ATP and MgCl2 by MALDI-TOF MS analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 338.36, ALogP 3.97, HBA 4, HBD 1, PSA 76.74, QED 0.73
Compound (SMILES): Cn1cc(-c2ccc3cn[nH]c3c2)ccc1=O
InChIKey: VVRIPXILGSWBMD-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant human full-length N-terminal GST-fused MNK2 (1 to 465 residues) expressed in baculovirus expression system using GRSRSRSRSR as substrate measured after 2 hrs by ADP-glo luminescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 225.25, ALogP 1.93, HBA 3, HBD 1, PSA 50.68, QED 0.69
Compound (SMILES): O=c1cc(OCCCCCCn2cc(COn3nnc4ccccc43)nn2)c2ccccc2o1
InChIKey: DBHSKYXKEJILEK-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 460.49, ALogP 3.4, HBA 10, HBD 0, PSA 110.09, QED 0.22
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(N2CCCC2c2ccccc2)c1=O
InChIKey: CNIWKOPDHCQHDR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human PBMC assessed as increase in LPS-induced ATF2 phosphorylation stimulated with LPS for 35 mins followed by compound treatment measured after 1 hr in presence of ATP by Western blot analysis
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 414.51, ALogP 3.77, HBA 5, HBD 1, PSA 67.23, QED 0.69