lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CNc2ccc(-c3ccn4c(CC5CC5)nnc4c3C(F)(F)F)cc2F)cn1
InChIKey: ZXOJYKOGKAXEMM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity to human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes by scintillation proximity assay
Measurement: Kd = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 471.46, ALogP 5.52, HBA 6, HBD 1, PSA 64.34, QED 0.36
Compound (SMILES): CN(C)c1cccc(Oc2cc3c(cc2NC(=O)COCc2ccccc2)NC(=O)[C@@H](CCC(=O)NC(C)(C)C)NC3=O)c1
InChIKey: VOYRVLGBGAGOOA-RUZDIDTESA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at human NOD2 expressed in HEK-Blue cells assessed as inhibition of MDP-stimulated cell activation preincubated for 3 hrs followed by MDP addition measured after 20 hrs by by SEAP reporter gene assay
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 601.7, ALogP 4.45, HBA 7, HBD 4, PSA 138.1, QED 0.25
Compound (SMILES): O=C(O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2ncsc2c1
InChIKey: OQDQIFQRNZIEEJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human GAL4-fused PPARalpha LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 1537 nM (pChEMBL 5.809999942779541)
Descriptors: MW 434.93, ALogP 4.55, HBA 6, HBD 1, PSA 89.26, QED 0.48
Compound (SMILES): CNC(=O)c1cc2c(-c3cccnc3)ccnc2[nH]1
InChIKey: BKKMFLNQKIDQDT-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human full length MTH1 using 8-Oxo-2-dGTP as substrate preincubated for 15 mins followed substrate addition measured after 1 hr by PPilight pyrophosphate-detection based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 252.28, ALogP 1.98, HBA 3, HBD 2, PSA 70.67, QED 0.73
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(-c2cccc(C(O)c3cc(Cl)c(Cl)cc3F)c2)cc1
InChIKey: LUEQMLDYRMTCNV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of STEP (unknown origin) using pNPP as substrate preincubated for 5 mins followed by substrate addition measured for 20 mins by spectrophotometric analysis
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 477.2, ALogP 6.11, HBA 2, HBD 3, PSA 77.76, QED 0.31
Compound (SMILES): COc1ccc(Cn2cc(-c3cc(C(F)(F)F)nc(S(C)(=O)=O)n3)ccc2=O)cc1OC
InChIKey: RGZKCDYNLOHIOC-UHFFFAOYSA-N
Target: Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P21912
Assay: Inhibition of SDHB in human U2OS cells over-expressing Bim assessed as inhibition of apoptosis preincubated for 1 hr followed by doxycyclin addition to induce Bim protein expression measured after 24 hrs by Cell Titer-Glo assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 469.44, ALogP 2.79, HBA 8, HBD 0, PSA 100.38, QED 0.51
Compound (SMILES): COc1ccc(OCC(=O)N(Cc2cccs2)c2ccn[nH]2)cc1
InChIKey: HZBUQZKAGYZGII-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium level after 15 mins by Fluo-3-AM dye-based fluorescence assay
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 343.41, ALogP 3.09, HBA 5, HBD 1, PSA 67.45, QED 0.72
Compound (SMILES): CC1CN(Cc2ccc(NC(=O)/C=C/c3cnccc3-c3cnn(C)c3)cc2)CCO1
InChIKey: FLCVCISWDBTPRS-VMPITWQZSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer 236 binding to full length N terminal GST-tagged human CDK8 (1 to 464 end residues) /CycC ( 1 to 283 end residues) expressed in baculovirus expression system after 60 min by TR-FRET assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 417.51, ALogP 3.35, HBA 6, HBD 1, PSA 72.28, QED 0.62
Compound (SMILES): O=C(O)Cc1ccc(S(=O)(=O)NCC(=O)NO)cc1
InChIKey: LYPKUBIZFGPBFS-UHFFFAOYSA-N
Target: Meprin A subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q16820
Assay: Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 288.28, ALogP -0.9, HBA 5, HBD 4, PSA 132.8, QED 0.4
Compound (SMILES): Cc1cc(=O)n(-c2ccc(Cl)cc2Cl)nc1C(=O)Nc1ccc(Oc2ccnc3c2ccn3C)cc1
InChIKey: RRSOEDOMHRKSRY-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 after 30 mins by HTRF assay
Measurement: IC50 = 49.16 nM (pChEMBL 7.309999942779541)
Descriptors: MW 520.38, ALogP 5.78, HBA 7, HBD 1, PSA 91.04, QED 0.32
Compound (SMILES): c1ccc(CCNc2nc(NC3CC3)nc3ccccc23)cc1
InChIKey: RLWIYDVUQKJTSM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 60 to 300 secs by Ellman's method
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 304.4, ALogP 3.86, HBA 4, HBD 2, PSA 49.84, QED 0.73
Compound (SMILES): Cc1nc2c(N3CCOCC3)nccn2c1NCc1ccc(-c2cccnc2)cc1
InChIKey: TVVBQZKMKLXUKB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human N-terminal GST-tagged PDE10A1 (2 to 789 residues) expressed in baculovirus infected Sf9 cells using fluorescein-labeled cAMP as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 400.49, ALogP 3.55, HBA 7, HBD 1, PSA 67.58, QED 0.55
Compound (SMILES): CN1CCc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(F)cc5F)c4)s3)ccc2C1=O
InChIKey: YWRCQEUBIJVFBD-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant Perforin-1 (unknown origin)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 511.58, ALogP 5.18, HBA 5, HBD 1, PSA 79.37, QED 0.4
Compound (SMILES): Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])OC(C(=O)N3CCCCC3)P(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1.[Na+].[Na+].[Na+]
InChIKey: AHHCCFCZEPVPPH-SXPJZQFOSA-K
Target: Beta-galactoside alpha-2,6-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15907
Assay: Inhibition of recombinant human N-terminal His-tagged ST6Gal-1 (44 to 406 residues) using CMP-Neu5Ac as substrate after 20 mins by UV/RP-HPLC method
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 528.35, ALogP -1.91, HBA 12, HBD 6, PSA 244.2, QED 0.2
Compound (SMILES): Clc1ccc2sc3c(c2c1)CCN(Cc1cccnc1)C3
InChIKey: YUMOPGPDDQJLCS-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of CYP17 in Sprague-Dawley rat testes microsomes using 17-alpha hydroxyprogesterone as substrate and NADPH as cofactor pretreated for 5 mins followed by substrate and cofactor addition after 60 mins by LC/Ms analysis
Measurement: IC50 = 448.6 nM (pChEMBL 6.349999904632568)
Descriptors: MW 314.84, ALogP 4.51, HBA 3, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): N#Cc1cc(NS(=O)(=O)c2ccccc2)ccc1Oc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: DYIMMFCQQLPUDA-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human recombinant GST-tagged Lp-PLA2 (47 to 429 residues) expressed in Escherichia coli Rosetta(DE3) pLysS using 2-thio-PAF as substrate preincubated for 30 min followed by substrate addition measured every minute for 10 mins by DNTB reagent based assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 452.84, ALogP 5.82, HBA 4, HBD 1, PSA 79.19, QED 0.53
Compound (SMILES): Cc1nn(-c2ncnc3nc[nH]c23)c2c1C(OCc1ccc(Cl)cc1Cl)CC(=O)N2
InChIKey: GTFVCAGVTWPZTB-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells co-expressing Galphaq assessed as myo-[2-3H]inositol phosphate accumulation measured after 75 mins by scintillation proximity assay
Measurement: EC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 444.28, ALogP 3.75, HBA 7, HBD 2, PSA 110.61, QED 0.5
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(OCCNc3nc4ccccc4s3)cc2)S1
InChIKey: WSMOTVLPHXFLIL-WJDWOHSUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation activity at Gal4 fused full length human PPARgamma LBD expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 397.48, ALogP 4.11, HBA 7, HBD 2, PSA 80.32, QED 0.48
Compound (SMILES): COc1ccc(OC)c(N2CCN(C(=O)c3ccc(Cl)cc3)C(C)C2=O)c1
InChIKey: VBILMTNSWHFDNE-UHFFFAOYSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920R3
Assay: Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 mins by TopCount microscintillation counting assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 388.85, ALogP 3.23, HBA 4, HBD 0, PSA 59.08, QED 0.81
Compound (SMILES): C[C@@H]1CN(c2ccc3c(c2)NC(=O)CO3)[C@H](c2ccccc2F)CO1
InChIKey: LNOGJUHPRMJBIN-PXAZEXFGSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-fused MR LBD (unknown origin) expressed in human Huh7 cells assessed as inhibition of aldosterone-induced transcriptional activity after 3 hrs by luciferase reporter gene assay
Measurement: IC50 = 33.4 nM (pChEMBL 7.480000019073486)
Descriptors: MW 342.37, ALogP 3.12, HBA 4, HBD 1, PSA 50.8, QED 0.91
Compound (SMILES): O=C(NC1CC1)c1cnc(Nc2ccc3ncsc3c2)cc1N[C@H](CO)Cc1ccccc1
InChIKey: XFPSNBLQEVROPQ-IBGZPJMESA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using fluorescent labelled IPTSPITTTYFFFKKK peptide as substrate after 60 mins by caliper assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 459.58, ALogP 4.34, HBA 7, HBD 4, PSA 99.17, QED 0.3
Compound (SMILES): Cn1c(C#N)ccc1-c1cc(F)c(O)cc1F
InChIKey: HMMSNHMTDUMEDQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human androgen receptor expressed in African green monkey COS cells after 3.5 hrs by scintillation and luminescene counting
Measurement: IC50 = 85.8 nM (pChEMBL 7.070000171661377)
Descriptors: MW 234.21, ALogP 2.55, HBA 3, HBD 1, PSA 48.95, QED 0.82
Compound (SMILES): N#Cc1ccccc1CN1CCC(NC(=O)c2ccc(Cl)cc2Cl)CC1
InChIKey: PNVHAOFCDKXBDN-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibition of human GAT1 expresses in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 388.3, ALogP 4.26, HBA 3, HBD 1, PSA 56.13, QED 0.85
Compound (SMILES): CC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)CC1c1cccnc1
InChIKey: LFILCUQRTDBKGN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate incubated for 3 hrs by ADP-Glo assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 563.67, ALogP 4, HBA 10, HBD 1, PSA 119.7, QED 0.34
Compound (SMILES): CN[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1
InChIKey: IXXCMGSNSXBHDH-SECBINFHSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of DOT1L (2 to 416 residues) (unknown origin) using biotinylated nucleosomes as substrate preincubated for 30 mins followed by substrate addition in presence of [3H-Me]SAM by scintillation proximity assay
Measurement: IC50 = 141000 nM (pChEMBL 3.8499999046325684)
Descriptors: MW 231.3, ALogP 1.15, HBA 4, HBD 2, PSA 56.84, QED 0.81
Compound (SMILES): O=C(c1ccc(F)nc1)N1CC2(CCN(C/C=C/c3ccc(Cl)cc3)CC2)c2cc(F)ccc21
InChIKey: MTENKAMVZFIDIJ-OWOJBTEDSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of [3H]vesamicol from rat VAChT expressed in rat PC12 cell membranes incubated for 120 mins by liquid scintillation counting
Measurement: Ki = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 479.96, ALogP 5.72, HBA 3, HBD 0, PSA 36.44, QED 0.45
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)ccc2c1C(NCc1ccc(Cl)cc1)c1nnnn1Cc1ccc(Cl)cc1
InChIKey: KFCWUSMXFROILL-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of 5'--FAM-LTFEHYWAQLTS peptide binding to N-terminal domain human MDM2 (1 to 118 residues) expressed in Escherichia coli BL21(DE3) measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 541.83, ALogP 5.74, HBA 6, HBD 3, PSA 108.72, QED 0.23
Compound (SMILES): Cc1cc(N2C(=O)c3c(C4CC4)cn(C4COC4)c3C2c2ccc(Cl)cc2)cn2c(C)nnc12
InChIKey: KJMPMBQYOMBJLE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 (44 to 477 residues) (unknown origin) using acetyl-histone H4 as substrate after 35 mins by TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 473.96, ALogP 5, HBA 6, HBD 0, PSA 64.66, QED 0.42
Compound (SMILES): Cc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3CCc4cc(-c5nc6cccc(F)c6[nH]5)sc4-c4ccccc43)cc2)c1
InChIKey: KOMSAQWLRABGKK-UHFFFAOYSA-N
Target: Protein M2-1 (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P04545
Assay: Inhibition of Respiratory syncytial virus A2 M2-1 by luciferase reporter-based RSV minigenome assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 698.82, ALogP 7.87, HBA 7, HBD 2, PSA 103.45, QED 0.19
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCC(N)=O
InChIKey: CKFOZCWXDYIASA-RTMXLORFSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from ACKR3 (unknown origin) expressed in CHO cells after 1 hr by scintillation counting method
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 755.88, ALogP 0.15, HBA 8, HBD 8, PSA 253.14, QED 0.08
Compound (SMILES): CC(F)c1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIKey: DHWBAZRVHBIWTR-MDWZMJQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of selective estrogen receptor alpha degradation in human MCF7 cells harboring TK-ERE-Luc assessed as reduction in estradiol-induced transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 434.49, ALogP 7.19, HBA 4, HBD 2, PSA 66.76, QED 0.32
Compound (SMILES): O=C1COC(c2ccc(/N=C/c3cccc(F)c3)cc2)=NN1
InChIKey: TYLCYCPEXJICTR-GIJQJNRQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells assessed as reduction in H2O2 production using p-tyramine as substrate pretreated for 30 mins followed by substrate addition after 30 mins by Amplex red reagent based assay
Measurement: IC50 = 1526 nM (pChEMBL 5.820000171661377)
Descriptors: MW 297.29, ALogP 2.38, HBA 4, HBD 1, PSA 63.05, QED 0.88
Compound (SMILES): CC[C@@H]1CC(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12
InChIKey: XLVZUOZTEPGARX-QMTHXVAHSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal His6-tagged human full length IRAK4 preincubated for 20 mins followed by biotinylated-AGAGRDKYKTLRQIR substrate addition in presence of ATP measured after 60 mins by DELFIA method
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 343.38, ALogP 1.64, HBA 5, HBD 2, PSA 103.54, QED 0.83
Compound (SMILES): O=C1NC(=S)S/C1=C\c1cccc2ccsc12
InChIKey: BQTRLDNYLGWEBO-TWGQIWQCSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 277.4, ALogP 3.39, HBA 4, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): O=C(C[C@]1(O)CC[C@@H](Cc2ccc(OC(F)(F)F)cc2)CC1)Nc1ccc2[nH]c(=O)oc2c1
InChIKey: XGGIYXZDIKGFST-FVUUGDKNSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]-ifenprodil from NR2B in Wistar rat brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 464.44, ALogP 4.51, HBA 5, HBD 3, PSA 104.56, QED 0.5
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(Nc3cc(C)nc4nc(SCc5nc6ccccc6[nH]5)nn34)cc2)cc(OC)c1OC
InChIKey: GQZQDUUGELEPPT-NTEUORMPSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 (157 to 852 residues) expressed in Escherichia coli BL21(DE3) using H3K4me2 as substrate preincubated for 1 hr followed by substrate addition by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 607.7, ALogP 6.27, HBA 11, HBD 2, PSA 128.55, QED 0.1
Compound (SMILES): Cc1ccc(Oc2ccnc3cc(-c4cnn(C5CCNCC5)c4)ccc23)cc1
InChIKey: VPVLPCIBKVWFDT-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human ALK G1269A mutant (1093 to 1411 residues) expressed in baculovirus expression system using 5'FAM-KKSRGDYMTMQIG-CONH as substrate preincubated for 15 mins followed by addition of ATP measured after 1 hr by microfluidic mobility shift assay
Measurement: IC50 = 35.1 nM (pChEMBL 7.460000038146973)
Descriptors: MW 384.48, ALogP 5.12, HBA 5, HBD 1, PSA 51.97, QED 0.53
Compound (SMILES): CCN(CCO)c1ccc(Br)c2nc(Nc3c(C)cc(Cl)cc3OC)n(C)c12
InChIKey: RWHVFSXJJCJKCH-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of ovine [125-I]-CRF from human CRF1 receptor expressed in CHO cell membranes after 1.5 hrs by liquid scintillation counting method
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 467.8, ALogP 4.87, HBA 6, HBD 2, PSA 62.55, QED 0.52
Compound (SMILES): CCOC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=NC1c1ccc(F)cc1Cl
InChIKey: KDTYLCPDNDPYEA-ATNAJCNCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by manual-patch-clamp electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 508.96, ALogP 2.63, HBA 9, HBD 2, PSA 113.35, QED 0.55
Compound (SMILES): CSc1ccc(CN(CCO)Cc2ccc(-c3ccn[nH]3)s2)cc1
InChIKey: MXXZJGRVPWNHNG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 359.52, ALogP 3.85, HBA 5, HBD 2, PSA 52.15, QED 0.6
Compound (SMILES): COCCN(C)C(=O)c1sc(-c2cccc3ccccc23)nc1C
InChIKey: LXMNDAHJOCFXAI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 340.45, ALogP 3.99, HBA 4, HBD 0, PSA 42.43, QED 0.71
Compound (SMILES): c1ccc(NCc2nc(-c3ccncc3)n[nH]2)cc1
InChIKey: YKAVZWRGBOWKDP-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 251.29, ALogP 2.48, HBA 4, HBD 2, PSA 66.49, QED 0.75
Compound (SMILES): C[C@@H]1C(C(F)(F)F)=NN(c2ccc(OC3CCN(c4cccc(F)n4)CC3)cc2)[C@H]1CC(=O)O
InChIKey: AQJMBKJQZNFQDS-KSSFIOAISA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHOA12 cells assessed as induction of Ca2+ mobilization by FLIPR assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 480.46, ALogP 4.49, HBA 6, HBD 1, PSA 78.26, QED 0.49
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1.CC(=O)O
InChIKey: IZEXSBIVUXSVCJ-ZOWNYOTGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using CH3SO2-D-Cha-Gly-Arg-pNA.AcOH as substrate measured every 20 sec for 30 mins in presence of NaCl by UV-Visible spectrophotometric method
Measurement: Ki = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 288.35, ALogP 0.6, HBA 3, HBD 3, PSA 99.28, QED 0.56
Compound (SMILES): Fc1ccc2[nH]c(-c3n[nH]c4cc(OC(F)(F)F)cnc34)cc2c1
InChIKey: FFKHUSNRDZTBEK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of full length human TRPA1 at a holding potential of 15 mV measured after 1 min by PatchXpress electrophysiology assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 336.25, ALogP 4.14, HBA 3, HBD 2, PSA 66.59, QED 0.54
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@H](CO)c4ccccc4)cnc3-c3cc(Cl)ccc3O)cc12
InChIKey: GCDSDVNITVBCDW-RUZDIDTESA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant human FGFR2 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 470.96, ALogP 6.1, HBA 5, HBD 4, PSA 94.06, QED 0.24
Compound (SMILES): CC(C(=O)O)N(OCc1cccc(Cl)c1)C(=O)c1ccccc1
InChIKey: GGUYVCFPHJRIHM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley rat lens ALR2 using D,L-glyceraldehyde as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by spectrophotometric method
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 333.77, ALogP 3.39, HBA 3, HBD 1, PSA 66.84, QED 0.82
Compound (SMILES): c1ccc2c(NCCNc3ncnc4cc(OCC5CCN(CCNc6ccnc7ccccc67)CC5)ccc34)cccc2c1
InChIKey: HVPYXDODTWPWJZ-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of DNMT3A (unknown origin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 597.77, ALogP 7.06, HBA 8, HBD 3, PSA 87.23, QED 0.13
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])o1)N(Cc1ccccc1)Cc1ccccc1
InChIKey: LSBAOURNDLAOQW-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Uncompetitive inhibition of Trypanosoma cruzi trypanothione reductase using T(SH)2 as substrate at pH 7.5 in presence of NADPH by photometric method
Measurement: Ki = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 336.35, ALogP 4.03, HBA 4, HBD 0, PSA 76.59, QED 0.5
Compound (SMILES): Oc1c(C(Nc2ccccn2)c2ccc(F)cc2)cc(Cl)c2cccnc12
InChIKey: HLUDJDVTMXPKKE-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of protease activity of recombinant full length Clostridium botulinum Hall BoNT/A light chain using SNAP-25 peptide (187 to 203 residues) as substrate after 5 mins by HPLC analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 379.82, ALogP 5.33, HBA 4, HBD 2, PSA 58.04, QED 0.5
Compound (SMILES): N#Cc1ccc(Nc2nccc(OCc3cccnc3)n2)cc1
InChIKey: JGMPSKINSGZJGL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase E138K mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect measured at 5 days post infection by MTT assay
Measurement: EC50 > 6400 nM (pChEMBL 5.193999767303467)
Descriptors: MW 303.32, ALogP 3.07, HBA 6, HBD 1, PSA 83.72, QED 0.78
Compound (SMILES): CCN(C(=O)c1cc(C)ccc1-n1nccn1)[C@@H](C)Cc1noc(-c2ccc(F)cc2)n1
InChIKey: IWNMAIDPCKYHEC-INIZCTEOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as reduction in [Ala6,12]orexin-A-induced intracellular Ca2+ mobilization incubated for 30 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 2.73 nM (pChEMBL 8.5600004196167)
Descriptors: MW 434.48, ALogP 3.86, HBA 7, HBD 0, PSA 89.94, QED 0.44
Compound (SMILES): CC(C)c1ccc(N2CCc3cc(O)ccc3C2(c2ccc(/C=C/C(=O)O)cc2)C(F)F)cc1
InChIKey: XYMCJJPVJGRECP-LHHJGKSTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrogen addition measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 463.52, ALogP 6.18, HBA 3, HBD 2, PSA 60.77, QED 0.43
Compound (SMILES): Cc1ccc(NCc2cc([C@]3(C)CCSC(N)=N3)c(F)cc2F)nc1
InChIKey: ZZYSRRFOAYTMKM-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells expressing wild type APP695 assessed as reduction in soluble APPbeta level after 18 hrs by ELISA
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 362.45, ALogP 3.95, HBA 5, HBD 2, PSA 63.3, QED 0.86
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: JVJJADDHVNTRGR-BMGWUDNWSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 966.11, ALogP -4.6, HBA 15, HBD 12, PSA 393.74, QED 0.07
Compound (SMILES): CCOC(=O)Cn1cccc(NC(=O)Nc2ccc(NC(=O)Nc3cccn(CC(=O)OCC)c3=O)cc2)c1=O
InChIKey: ZZALVLFBSCRUAY-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09812
Assay: Inhibition of rat muscle glycogen phosphorylase A assessed as release of inorganic phosphate from glucose-1- phosphate in presence of glycogen after 30 mins by malachite green based assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 552.54, ALogP 2.42, HBA 10, HBD 4, PSA 178.86, QED 0.28
Compound (SMILES): Cc1nnc(-c2[nH]c(Cc3ccc(O)cc3)c3oc4ccccc4c(=O)c23)o1
InChIKey: FVNLLIMGEMSQTG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A1 catalytic domain (535 to 860 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using [3H]cGMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 373.37, ALogP 3.93, HBA 6, HBD 2, PSA 105.15, QED 0.5
Compound (SMILES): Cc1c(C(=O)N2CCN(C(=O)c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)C2)cnn1-c1ccccc1
InChIKey: MAYSJXAEGVDTFT-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Inhibition of MLN51-induced full-length human recombinant His6-tagged eIF4A3 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 519.43, ALogP 5.83, HBA 4, HBD 0, PSA 58.44, QED 0.34
Compound (SMILES): C#C[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C
InChIKey: IMONTRJLAWHYGT-REGVOWLASA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to 20 mins by membrane vesicle transport assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 340.46, ALogP 4.06, HBA 3, HBD 0, PSA 43.37, QED 0.53
Compound (SMILES): CC(C)(O)c1cncc(-n2ncc3cc(F)ccc32)c1
InChIKey: OHSOVCDFCFAJFE-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2-CLE9 expressed in Chinese hamster V79 cells using 11-deoxycorticosterone as substrate preincubated for 1 hr followed by substrate addition measured for 3 hrs by HTRF assay
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 271.3, ALogP 2.79, HBA 4, HBD 1, PSA 50.94, QED 0.78
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc2ccccc2n1
InChIKey: YVCFTDKLUAYRDD-XFFZJAGNSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 272.35, ALogP 2.72, HBA 4, HBD 1, PSA 41.99, QED 0.64
Compound (SMILES): NC(=O)c1cccc(-c2ccc(OC(=O)NCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2)c1
InChIKey: QIVWZHLPLMDRRN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at recombinant human dopamine D3 receptor expressed in CHO-K1 cells assessed as increase in cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 527.45, ALogP 5.06, HBA 5, HBD 2, PSA 87.9, QED 0.4
Compound (SMILES): O=C(CCC#Cc1cccc(O)c1)NC1=C(C(=O)O)CCCC1
InChIKey: JRSOXQYMKPJHLL-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at recombinant human HCA2 receptor expressed in Flp-IN HEK cells assessed as reduction in forskolin-stimulated cAMP accumulation measured after 30 mins
Measurement: EC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 313.35, ALogP 2.55, HBA 3, HBD 3, PSA 86.63, QED 0.75
Compound (SMILES): c1ccc(CCCN2CCN(CCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: VHWDNJSFXWJRQI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-5-hydroxytryptamine reuptake in human SERT expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 466.63, ALogP 4.1, HBA 6, HBD 0, PSA 50.08, QED 0.35
Compound (SMILES): CCN(CCCOc1cc(O)c2c(=O)c3ccccc3sc2c1)Cc1ccccc1
InChIKey: FVKDOSLESIJQMI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 419.55, ALogP 5.41, HBA 5, HBD 1, PSA 49.77, QED 0.31
Compound (SMILES): N/C(=N\O)c1cccc(/C=C/c2ccc(O)c(F)c2)c1
InChIKey: CBEGPOYGDGUSNA-SNAWJCMRSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant full length LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE) using H3K4me2 substrate by fluorescence assay
Measurement: IC50 = 245.8 nM (pChEMBL 6.610000133514404)
Descriptors: MW 272.28, ALogP 2.8, HBA 3, HBD 3, PSA 78.84, QED 0.26
Compound (SMILES): O=c1ccc2c(N3CCCN(CCCCOc4ccn5nccc5c4)CC3)ccc(O)c2[nH]1
InChIKey: TYDUDPVGSUDIDV-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human D1R expressed in HEK293T cell membranes by radioligand binding assay
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 447.54, ALogP 3.25, HBA 7, HBD 2, PSA 86.1, QED 0.42
Compound (SMILES): CC(C)c1cc(C(=O)Nc2nc3ccccc3s2)no1
InChIKey: RZANDLWYRXPFOM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: Stabilization of human SMN protein expressed in HEK293 cells expressing SMN2 promoter after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 287.34, ALogP 3.66, HBA 5, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): CCCCCn1c(C)c(-c2cccc(C)c2)c(=O)n(CC(=O)NC(C)(C)C)c1=O
InChIKey: OTIVQLQNRSKPHG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells co-expressing G-alpha16 incubated for 24 hrs by fluo-4 AM dye based whole-cell calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.54, ALogP 3.4, HBA 5, HBD 1, PSA 73.1, QED 0.73
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N[C@@H](Cc1ccc(OCc3ccc([N+](=O)[O-])cc3)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c(C)n2-c1ccc(-c2ccccc2)cc1
InChIKey: XRNWTBBKHCANMY-WBCKFURZSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of 5-FAM-Bid-BH3 peptide binding to Bcl2 (unknown origin) pre-incubated for 30 mins followed by further incubation with 5-FAM-Bid-BH3 peptide for 20 mins by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 888.35, ALogP 8.44, HBA 11, HBD 2, PSA 202.01, QED 0.07
Compound (SMILES): COc1cccc(-c2nc(Nc3cccc(Br)c3)c3cccnc3n2)c1
InChIKey: YJOGXNYTXVVLPR-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 assessed as increase in accumulation of Hoechst 33342 preincubated for 30 mins followed by Hoechst 33342 addition measured every 60 secs for 120 mins by fluorescence assay
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 407.27, ALogP 5.21, HBA 5, HBD 1, PSA 59.93, QED 0.5
Compound (SMILES): O=C(NCC1NCCc2ccccc21)N1CCCCC1
InChIKey: SHTJSSHEUNFTKJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells co-expressing Galpha 15 assessed as increase in intracellular calcium release incubated for 1 measured every 1.52 secs for 90 secs by FLIPR assay
Measurement: EC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 273.38, ALogP 2.07, HBA 2, HBD 2, PSA 44.37, QED 0.87
Compound (SMILES): Cc1ccc2occ(C(=O)Nc3ccc(O)cc3)c(=O)c2c1
InChIKey: IFYGAVRYYQMKDA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAOB expressed in baculovirus infected BTI-TN-5B1- 4 cells using p-tyramine as substrate assessed as decrease in H2O2 production after 15 mins by amplex red-based fluorescence assay
Measurement: IC50 = 512.6 nM (pChEMBL 6.289999961853027)
Descriptors: MW 295.29, ALogP 3.06, HBA 4, HBD 2, PSA 79.54, QED 0.71
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2C
InChIKey: KWSQAYDNAPKZJE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4-BD1 (49 to 170 residues) expressed in Escherichia coli BL21(DE3) using N-C:SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K(biotin) as substrate preincubated for 15 mins followed by substrate addition measured after 5 mins by AlphaScreen assay
Measurement: IC50 = 9570 nM (pChEMBL 5.019999980926514)
Descriptors: MW 304.37, ALogP 2.12, HBA 3, HBD 1, PSA 66.48, QED 0.94
Compound (SMILES): CN1CCN(c2ccc3c(c2)[C@@H]2CCN(C(=O)OCc4ccccc4)[C@@H]3C2)CC1
InChIKey: ALWDGZPJWUVDDR-AUSIDOKSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor by PDSP assay
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 391.52, ALogP 4.01, HBA 4, HBD 0, PSA 36.02, QED 0.79
Compound (SMILES): O=C(/C=C/c1cnccc1-c1cn[nH]c1)Nc1ccc(CN2CCOCC2)cc1
InChIKey: CUSUZSREAOLZQQ-ZZXKWVIFSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Inhibition of kinase tracer 236 binding to GST-tagged CDK19/CycC (unknown origin) after 60 min by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 389.46, ALogP 2.96, HBA 5, HBD 2, PSA 83.14, QED 0.63
Compound (SMILES): COc1cccc(-c2nc(Nc3ccc(F)cc3)c3cccnc3n2)c1
InChIKey: NJVMWTULVYFABU-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 assessed as increase in accumulation of Hoechst 33342 preincubated for 30 mins followed by Hoechst 33342 addition measured every 60 secs for 120 mins by fluorescence assay
Measurement: IC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 346.37, ALogP 4.58, HBA 5, HBD 1, PSA 59.93, QED 0.59
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cc2ncnc(Nc3ccc(Cl)cc3F)c2s1)NO
InChIKey: XJMLEZBKWNLGGQ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length recombinant human GST fused His6-tagged HDAC3 expressed in baculovirus infected High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate measured after 24 hrs
Measurement: IC50 = 133.06 nM (pChEMBL 6.880000114440918)
Descriptors: MW 465.94, ALogP 5.01, HBA 7, HBD 4, PSA 116.24, QED 0.19
Compound (SMILES): C=CC(=O)Nc1c(C)cccc1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIKey: BCZSKULSFOISIZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR1 (308 to 731 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.36, ALogP 5.56, HBA 7, HBD 2, PSA 94.6, QED 0.38
Compound (SMILES): Nc1ncc(-c2ccccc2Cl)cc1-c1ccc(O)cc1
InChIKey: WKYFOMGMCMXSDE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of native full length C-terminal USP7 (unknown origin) using ubiquitin-Rho110 as substrate pre-incubated for 1 hr followed by substrate addition by fluorescence assay
Measurement: IC50 = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 296.76, ALogP 4.36, HBA 3, HBD 2, PSA 59.14, QED 0.74
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)Cn2cc(nn2)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: PXAABUPNKZZNCO-RTSXVRDDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at EYFP-fused human MC4R expressed in HEK293 cells after 16 to 20 hrs by CRE-driven reporter assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 1077.29
Compound (SMILES): C[C@H](CN1CCOCC1)n1/c(=N\C#N)[nH]c2cc(/C=C3/c4ccc(F)cc4OCc4c(F)cccc43)ccc21
InChIKey: UGJBOQWJBNYSSP-NZYROCMPSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-Aldosterone from MR overexpressed in human 293 cells measured after 2 hrs by Microbeta scintillation counting method
Measurement: Ki <= 10 nM (pChEMBL 8)
Descriptors: MW 527.58, ALogP 5, HBA 6, HBD 1, PSA 78.57, QED 0.38
Compound (SMILES): O=C(CCCCN1C(=O)[C@H](Cc2ccccc2)N=C(c2ccccc2)c2ccccc21)NO
InChIKey: GMBOVOFMFHOGMM-QHCPKHFHSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.53, ALogP 4.16, HBA 4, HBD 2, PSA 82, QED 0.31
Compound (SMILES): Cc1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIKey: BDRLJMABFMPEOH-MDWZMJQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of selective estrogen receptor alpha degradation in human MCF7 cells harboring TK-ERE-Luc assessed as reduction in estradiol-induced transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 402.47, ALogP 6.47, HBA 4, HBD 2, PSA 66.76, QED 0.38
Compound (SMILES): O=C(CCC#Cc1ccc(F)cc1)NC1=C(C(=O)O)CCCC1
InChIKey: AQWGYJFRPFICJL-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at recombinant human HCA2 receptor expressed in Flp-IN HEK cells assessed as reduction in forskolin-stimulated cAMP accumulation measured after 30 mins
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 315.34, ALogP 2.99, HBA 2, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): O=C(COc1ccc(-c2ccn[nH]2)cc1)Nc1ccc(-c2ccccc2)cc1
InChIKey: NHLRIPNBBZMZFM-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H237
Assay: Inhibition of porcupine (unknown origin) expressed in HEK293-STF3A cells assessed as inhibition of Wnt signaling by measuring decrease in beta-catenin-mediated transcriptional activity after 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 369.42, ALogP 4.76, HBA 3, HBD 2, PSA 67.01, QED 0.51
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccccn4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)c2ccccc2N(C)C)CC[C@]314
InChIKey: CPBYUNFRELRSKI-VTWUTLEZSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15 mins followed by orexin A addition by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 1.36 nM (pChEMBL 8.869999885559082)
Descriptors: MW 630.77, ALogP 3.24, HBA 8, HBD 1, PSA 112.51, QED 0.4
Compound (SMILES): O=C(O)C1=Cc2cc(S(F)(F)(F)(F)F)ccc2OC1C(F)(F)F
InChIKey: QVPDRFYJQHCIEB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 preincubated for 15 mins followed by fluorometric substrate/heme addition for 15 mins subsequently incubated with arachidonic acid for 2 mins by fluorescence analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 370.22, ALogP 5.14, HBA 2, HBD 1, PSA 46.53, QED 0.73
Compound (SMILES): N#Cc1ccc(C(=O)Nc2ccc(C(=O)N/N=C3\C(=O)Nc4ccc(I)cc43)cc2)cc1
InChIKey: IBSPWNLJEPUXEH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase O (SINGLE PROTEIN), Homo sapiens
UniProt: Q16827
Assay: Inhibition of human recombinant Glepp-1 catalytic domain using DiFMUP as substrate after 30 mins by fluorescence assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 535.3, ALogP 3.5, HBA 5, HBD 3, PSA 123.45, QED 0.35
Compound (SMILES): Cc1ccccc1COc1ccc(N2CCC[C@H]2CC(=O)O)cn1
InChIKey: SEDGPORQTISICW-INIZCTEOSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 326.4, ALogP 3.41, HBA 4, HBD 1, PSA 62.66, QED 0.88
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
InChIKey: GZYPMISCHHGDPH-XYPRFZJKSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated wild-type K-Ras (unknown origin) assessed as inhibition of human SOS1 (564 to 1049 residues)-mediated BODIPY-GDP-GTP exchange after 1 hr by TR-FRET assay
Measurement: IC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 2575.09
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3cncc4sccc34)CC1)CCCC2O
InChIKey: LSWAIDPZAGTFNI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1A receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: EC50 = 899 nM (pChEMBL 6.050000190734863)
Descriptors: MW 425.56, ALogP 2.35, HBA 8, HBD 1, PSA 74.49, QED 0.69
Compound (SMILES): CC(C)/C(N)=N\C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: UUXLYMXFGLKIOY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55940 from mouse brain CB1R expressed in CHOK1 cell membranes
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 542.49, ALogP 5.56, HBA 3, HBD 1, PSA 100.48, QED 0.34
Compound (SMILES): Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4CCN(c5ncc(C(F)(F)F)cn5)[C@H](C)C4)cn3)n2)s1
InChIKey: WKCWHWQATMIGEI-CYBMUJFWSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at recombinant human TRPV4 expressed in CHOK1 cells assessed as inhibition of 4alphaPDD-induced activation pretreated for 5 mins followed by 4alphaPDD stimulation measured for 5 mins by FLIPR assay
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 560.63, ALogP 5.18, HBA 10, HBD 1, PSA 100.03, QED 0.36
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Cl)cc2cc(CC(C)C)nn12
InChIKey: ZLWLMTKSJPSWGD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as decrease in prostaglandin E2-induced increase in intracellular calcium level incubated for 90 mins measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 346.82, ALogP 3.44, HBA 5, HBD 1, PSA 72.42, QED 0.77
Compound (SMILES): O=C(/C=C/c1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1)NCC(F)(F)F
InChIKey: BZRPDQXHBOSQFN-VTYGPZDMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from full-length human ERalpha receptor by scintillation counting
Measurement: Ki = 1.33 nM (pChEMBL 8.880000114440918)
Descriptors: MW 467.53, ALogP 6.34, HBA 2, HBD 2, PSA 49.33, QED 0.5