lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)OCO2
InChIKey: LRLRESCSDRNHJX-GIJMSBLHSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L assessed as inhibition constant using Cbz-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 498.58, ALogP 4.02, HBA 5, HBD 2, PSA 93.73, QED 0.39
Compound (SMILES): OC(CNc1ccc(Br)cc1)CNc1ccc(-c2nc3ccccc3o2)cc1
InChIKey: JFOYXUFDMAXADY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate after 10 mins measured for every mins by Ellman's method
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 438.33, ALogP 5.14, HBA 5, HBD 3, PSA 70.32, QED 0.37
Compound (SMILES): Cc1ccc(/C(=C(\CCCO)c2ccccc2)c2ccc(N3CCN(C(C)C)CC3)cc2)cc1.Cl.Cl
InChIKey: HWJDNXFXDKKPPO-USQWWDFWSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Binding affinity to ERRbeta (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 861 nM (pChEMBL 6.070000171661377)
Descriptors: MW 454.66, ALogP 6.26, HBA 3, HBD 1, PSA 26.71, QED 0.41
Compound (SMILES): Fc1cc(F)c(-c2cc(Nc3ccncc3)c3cc[nH]c3n2)cc1Cl
InChIKey: MOXKDKRBVAMLRS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 356.76, ALogP 5.3, HBA 3, HBD 2, PSA 53.6, QED 0.49
Compound (SMILES): COc1cc(CCNCCCOc2ccc(O)c(O)c2)ccc1OCCCc1ccccc1
InChIKey: SWUGYIHIFOSBHW-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Mus musculus
UniProt: P34971
Assay: Displacement of [3H]-CGP-12177 from murine beta1-adrenergic receptor expressed in HEK293T cells after 60 mins by radioligand competition binding assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 451.56, ALogP 4.72, HBA 6, HBD 3, PSA 80.18, QED 0.24
Compound (SMILES): Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC[C@H](N)CC1
InChIKey: JEVIKKKBDOXJFA-NSHDSACASA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of recombinant human PIM2 using FAM-pimtide as substrate after 90 mins by Z-LYTE assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 447.52, ALogP 2.97, HBA 8, HBD 3, PSA 115.09, QED 0.57
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(-c3nc(-c4ccc(C(=O)O)cc4)no3)ccc21
InChIKey: FWLMUKRADLZRQG-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P11416
Assay: Transactivation of GAL4-fused mouse RARalpha-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 376.46, ALogP 5.45, HBA 4, HBD 1, PSA 76.22, QED 0.66
Compound (SMILES): O=C(CCSC(=S)N1CCN(c2ccccc2)CC1)Nc1cccc(NC(=O)c2ccccn2)c1
InChIKey: ZORWAVAQHOXTHK-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2 in human A549 cells by ELISA method
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 505.67, ALogP 4.5, HBA 6, HBD 2, PSA 77.57, QED 0.46
Compound (SMILES): O=C(O)[C@H]1CCCN(C[C@@H](O)c2ccc(-c3noc(-c4onc(-c5ccccn5)c4C(F)(F)F)n3)cc2)C1
InChIKey: SNDOUFIGQKTFES-FUHWJXTLSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in HEK293T cell co-expressing G-alpha15-BLA measured after 45 mins by [35S]GTP-gammaS binding assay
Measurement: EC50 > 31000 nM (pChEMBL 4.508999824523926)
Descriptors: MW 529.48, ALogP 4.3, HBA 9, HBD 2, PSA 138.61, QED 0.36
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(N[C@@H]2CCC[C@H]2Nc2nnc(NC(=O)Cc3ccccc3)s2)s1
InChIKey: DYAGQYMZCNIYKX-RTBURBONSA-N
Target: Glutaminase liver isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UI32
Assay: Inhibition of GLS2 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 534.67, ALogP 4.2, HBA 10, HBD 4, PSA 133.82, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: QCNPKRHMKSULIF-XAAPULRGSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.103 nM (pChEMBL 9.989999771118164)
Descriptors: MW 3364.76
Compound (SMILES): Cc1ccccc1C1CC2CCC(C1)N2C(=O)CSCc1c(C)noc1C
InChIKey: RJMJXOPWKKXJHH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human C4-2-PSA-rl cells incubated for 24 hrs in presence of androgen R1881 by dual-glo luciferase reporter gene assay
Measurement: EC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 384.55, ALogP 4.77, HBA 4, HBD 0, PSA 46.34, QED 0.74
Compound (SMILES): CC(C)CN(C[C@@H](OC(=O)CCCSSCCCC(=O)OC[C@@H]1C=C[C@H](n2cnc3c(NC4CC4)nc(N)nc32)C1)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1
InChIKey: NMPBJJJCSCUGRY-OVLSJUFGSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human CMEC/D3 cells using calcein-AM as substrate after 30 mins by flow cytometric analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 1036.31
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCC(c3ccccc3)CC2)cc1
InChIKey: JYNGEJUBPGKEKV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant full length human carbonic anhydrase-2 assessed as reduction in CO2 hydration after 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 344.44, ALogP 2.35, HBA 3, HBD 1, PSA 80.47, QED 0.93
Compound (SMILES): CS(=O)(=O)Nc1cc(-c2ccc3cn[nH]c3c2)cnc1Cl
InChIKey: VJFXXXLYNBTXQD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by HTRF method
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 322.78, ALogP 2.65, HBA 4, HBD 2, PSA 87.74, QED 0.73
Compound (SMILES): O=C(Nc1ccc(OS(=O)(=O)c2ccccc2)cc1)C1CCCCCC1
InChIKey: YQYQMKXKMWTNMR-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of human NPP3 expressed in African green monkey COS7 cell membranes pre-incubated for 10 mins before pNP-TMP substrate addition and further incubated for 15 mins by colorimetric method
Measurement: IC50 = 6602 nM (pChEMBL 5.179999828338623)
Descriptors: MW 373.47, ALogP 4.36, HBA 4, HBD 1, PSA 72.47, QED 0.62
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)cc(c2-4)OC3)[nH]1)C1CCOCC1
InChIKey: KQRMNOWVIMROLH-JGGYCKORSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b Con1 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.315 nM (pChEMBL 9.5)
Descriptors: MW 870.96, ALogP 6.49, HBA 11, HBD 4, PSA 202.33, QED 0.12
Compound (SMILES): COC(=O)c1cccn2c(-c3ccc(Oc4nccc5occc45)cc3C)cnc12
InChIKey: IWVJLGHZIKXGKY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at recombinant human D1 receptor expressed in HEK29T cells assessed as induction of stimulatory G-protein-mediated cAMP accumulation measured after 15 mins by Glosensor-based FLIPR assay
Measurement: EC50 = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 399.41, ALogP 5.03, HBA 7, HBD 0, PSA 78.86, QED 0.39
Compound (SMILES): COc1cc(OC)cc(C(P(=O)(O)O)S(=O)(=O)CC(=O)NO)c1
InChIKey: SUVNJFICWNSRLX-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli
UniProt: W8T2T2
Assay: Inhibition of recombinant Escherichia coli IspC expressed in Escherichia coli M15 using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 369.29, ALogP -0.2, HBA 7, HBD 4, PSA 159.46, QED 0.29
Compound (SMILES): Cl.Cl.Cl.Cn1cc(-c2cc(C(=O)O)cc(S(=O)(=O)c3cnc(CN)s3)c2)cn1
InChIKey: OTTJGZPLBXZAJR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in yeast incubated for 1 hr by luminescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.44, ALogP 1.53, HBA 8, HBD 2, PSA 128.17, QED 0.69
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)(C)C)C(C)C
InChIKey: XYPYESHYKRVXCW-SPEQJPDHSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 2462.88
Compound (SMILES): N#Cc1cnn(C(=O)N2CCN(C(c3ccc(OCc4ccccc4)cc3)c3ccc(OCc4ccccc4)cc3)CC2)c1
InChIKey: GBNHZQHAOJZSIB-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BLF1
Assay: Inhibition of FP-rhodamine probe binding to KIAA1363 in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 583.69, ALogP 6.29, HBA 7, HBD 0, PSA 83.62, QED 0.2
Compound (SMILES): C=CCCn1cc(-c2cc(F)c(F)c(C(=O)N3CCOCC3)c2)c2cc[nH]c2c1=O
InChIKey: ICIIHYCMSRJMHI-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of recombinant His-tagged TAF1 bromodomain 2 (unknown origin) after 10 mins by TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 413.42, ALogP 3.32, HBA 4, HBD 1, PSA 67.33, QED 0.65
Compound (SMILES): N#Cc1cccc2c1C1(CCN(c3nc4c(c(=O)[nH]3)CCCC4)CC1)CN2
InChIKey: QIVMBVYEEIHHKY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS2 SAM-PARP domain (613 to 1166 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 361.45, ALogP 2.48, HBA 5, HBD 2, PSA 84.81, QED 0.82
Compound (SMILES): CCn1cc(-c2ccc3c(c2)C(Nc2ccc(Cl)cc2)CCc2nnc(C)n2-3)cn1
InChIKey: ZSBDKRBBDNFMHY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human recombinant BRD4 BD2 (333 to 460 residues) by fluorescence polarization assay
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 418.93, ALogP 5.21, HBA 6, HBD 1, PSA 60.56, QED 0.49
Compound (SMILES): Cn1cncc1CNC(=O)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: XNPVDCOHONBENW-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 2412 nM (pChEMBL 5.619999885559082)
Descriptors: MW 395.49, ALogP 2.02, HBA 7, HBD 3, PSA 100.52, QED 0.4
Compound (SMILES): O=C(Nc1nnc(-c2ccc3c(c2)CCCC3)o1)c1ccc(Br)cc1
InChIKey: VGEPDSRTNAGLDS-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of human AC8 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 398.26, ALogP 4.63, HBA 4, HBD 1, PSA 68.02, QED 0.7
Compound (SMILES): CS(=O)(=O)C(C(=O)NCCCS(N)(=O)=O)c1nc2ccc(-c3ccccc3)cc2s1
InChIKey: TXKYIOBIJZLNPO-UHFFFAOYSA-N
Target: Hepatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P11150
Assay: Inhibition of human hepatic lipase expressed in African green monkey COS7 cells using PED-A1 as substrate incubated for 20 mins and measured every 20 secs for 10 mins by FRET assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 467.59, ALogP 1.84, HBA 7, HBD 2, PSA 136.29, QED 0.49
Compound (SMILES): Cc1cc2c(cc(C(=O)N[C@H](C)c3ccc(C(=O)O)cc3)n2C)c(Cl)c1Cl
InChIKey: NYSWAQMCNYWFNU-LLVKDONJSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate in presence of 250 uM NAD+ and PSAT1 by diaphorase based luminescence assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 405.28, ALogP 4.98, HBA 3, HBD 2, PSA 71.33, QED 0.64
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)Nc1nnc(SCc2cc(=O)n3cccc(C)c3n2)s1
InChIKey: NTQUVBOGYALBTQ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 472.98, ALogP 4.75, HBA 8, HBD 2, PSA 101.28, QED 0.32
Compound (SMILES): CCC[C@@H](NC(=O)c1ccc(-c2c(Cl)cccc2-c2nc3ccccc3[nH]2)c(C(=O)O)c1)c1ccccc1
InChIKey: KCWRZNXFHSFVKD-RUZDIDTESA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ-R expressed in HEK293 cells assessed as inhibition of forskolin- stimulated cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 524.02, ALogP 7.52, HBA 3, HBD 3, PSA 95.08, QED 0.2
Compound (SMILES): COc1ccccc1OCc1ccc(C(=O)O)cc1
InChIKey: SZABCMZDYAYHHS-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human Gal4-DBD fused RXRalpha LBD expressed in HEK293T cells after 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 258.27, ALogP 2.97, HBA 3, HBD 1, PSA 55.76, QED 0.9
Compound (SMILES): O=C(C1CCS(=O)(=O)CC1)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: KJYXXEYJECOAQK-ISKFKSNPSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activity at PXR (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 659.62, ALogP 5.16, HBA 5, HBD 0, PSA 88.59, QED 0.33
Compound (SMILES): COc1ccc(CCNC(=O)[S-])cc1OC.[Na+]
InChIKey: WAHPHDCPIRMAAC-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 241.31, ALogP 1.89, HBA 3, HBD 2, PSA 47.56, QED 0.77
Compound (SMILES): CCc1cc(Cl)c(OC)c(N2CCN(CC(O)CCNC(=O)c3cc4ccccc4o3)CC2)c1
InChIKey: VGKVZFQYJAJYLD-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human dopamine D4.4 receptor expressed in HEK293 cell membranes incubated for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 5290 nM (pChEMBL 5.28000020980835)
Descriptors: MW 486.01, ALogP 3.96, HBA 6, HBD 2, PSA 78.18, QED 0.48
Compound (SMILES): O=C1Cc2cc(-c3c(-c4ccc(F)cc4)nn4c(N5CCC(O)CC5)nccc34)ccc2N1
InChIKey: UWIJVELUZWBFEU-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate measured after 15 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 443.48, ALogP 3.66, HBA 6, HBD 2, PSA 82.76, QED 0.51
Compound (SMILES): CN(C)CCCOc1cccc(CNC(=O)c2ccc(-c3ccncc3)cc2)c1
InChIKey: OTJCUPAITLBALS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of C-terminal 4His-tagged CYP2C9 (unknown origin) expressed in Escherichia coli by spectrophotometric analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 389.5, ALogP 4.01, HBA 4, HBD 1, PSA 54.46, QED 0.56
Compound (SMILES): Cl.N=C(N)c1ccc(CC2OB(O)c3ccccc32)cc1OCc1cccnc1
InChIKey: HPYATRFIYRCQMP-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of recombinant human C-terminal 10-His-tagged KLK7 (Glu23 to His252 residues) expressed in mouse NS0 cells using 5-FAM-E-A-L-Y-L-V-S-G-C(5-TAMRA) as substrate incubated for 40 mins by FLINT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.22
Compound (SMILES): CS(=O)(=O)c1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(N2CCCC2)c1
InChIKey: SPTBSRXDWQDJKA-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of PLA2G7 derived from human PC3 cell lysates preincubated for 30 mins followed by JW912 addition after 30 mins by gel-based ABPP assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 517.49, ALogP 3.44, HBA 6, HBD 0, PSA 70.16, QED 0.56
Compound (SMILES): Oc1cccc(Nc2nc(/C=C/c3cc4c(cc3Br)OCO4)nc3ccccc23)c1
InChIKey: YVXSYYKMNOMLIT-CMDGGOBGSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of CSK (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 462.3, ALogP 5.74, HBA 6, HBD 2, PSA 76.5, QED 0.4
Compound (SMILES): O=C(c1ccc(-c2ccc(F)cc2)cc1)c1cc(=O)n(O)c(=O)[nH]1
InChIKey: QLEFNEGWPWUOEM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity using 5'-biotinylated oligonucleotide as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 326.28, ALogP 1.81, HBA 5, HBD 2, PSA 92.16, QED 0.57
Compound (SMILES): O=C(CC(O)(C(F)(F)F)C(F)(F)F)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIKey: XSVMAYMXSULLOY-NRFANRHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by whole cell patch clamp method
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 602.86, ALogP 6.74, HBA 3, HBD 2, PSA 62.22, QED 0.29
Compound (SMILES): N#CN1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2N)C1
InChIKey: HVZJCIZSFTWSMN-MRXNPFEDSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of full-length recombinant human C-terminal His-tagged SRC cytoplasmic domain expressed in baculovirus expression system using FAM-Srctide peptide as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 402.46, ALogP 3.14, HBA 7, HBD 2, PSA 123.19, QED 0.63
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cnc(N)nc2)nc2c1C[C@@H]1COCCN21
InChIKey: QDNFQHRZXWGYKH-DGCLKSJQSA-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-fused mTOR (1360 to 2549 residues) expressed in baculovirus expression system by TR-FRET assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 369.43, ALogP 0.5, HBA 9, HBD 1, PSA 102.52, QED 0.81
Compound (SMILES): CCn1c(N2CCOCC2)nc2cc(N3CCC(CO)CC3)c(NC(=O)c3cnn4cccnc34)cc21
InChIKey: PMTMCJMJTZAGJH-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human THP1-Xblue-MD2-CD14 cells assessed as reduction in LPS-induced NFkappaB transcription by measuring alkaline phosphatase level preincubated for 1 hr followed by LPS stimulation and measured after 20 hrs by quanti-blue reagent based reporter assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 504.6, ALogP 2.4, HBA 10, HBD 2, PSA 113.05, QED 0.41
Compound (SMILES): O=C(C1CCC1)N1N=CCC1c1ccccc1
InChIKey: BULOQKINPKUMDS-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human U937 cells assessed as reduction in TNFalpha/QVD-Oph-induced necroptosis measured after 24 hrs by cell titer-glo luminescent cell viability assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 228.29, ALogP 2.75, HBA 2, HBD 0, PSA 32.67, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(OCC3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)C1(c2ncnc3[nH]ccc23)CC1
InChIKey: FECGNZAYTJHJIY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF (unknown origin)
Measurement: IC50 = 39.6 nM (pChEMBL 7.400000095367432)
Descriptors: MW 606.65, ALogP 5.93, HBA 6, HBD 3, PSA 112.24, QED 0.23
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3cccc(C(F)(F)F)c3)ccc12
InChIKey: NSSHMSRIOYOKOP-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Homo sapiens
UniProt: P40879
Assay: Inhibition of DRA (unknown origin) expressed in FRT cells coexpressing iodide-sensitive YFP assessed as reduction in iodine flux measured after 10 mins by fluorescence based assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 406.36, ALogP 4.63, HBA 4, HBD 1, PSA 76.74, QED 0.63
Compound (SMILES): C=CCCn1cc(-c2cccc(C(=O)N(C)C)c2)c2cc[nH]c2c1=O
InChIKey: VNCNIMOILJQAGJ-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of recombinant His-tagged TAF1 isoform-1 (unknown origin) using biotinylated ligand incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 335.41, ALogP 3.27, HBA 3, HBD 1, PSA 58.1, QED 0.73
Compound (SMILES): CC(C)C1OC2(CCN(CCc3ccccc3)CC2)CN(c2ccccc2)C1=O
InChIKey: TZGRGSUVKBRDCV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor expressed in HEK293 membranes incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 392.54, ALogP 4.15, HBA 3, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): COc1cc(C=O)ccc1OCc1cn(CCCOc2ccc3ccc(=O)oc3c2)nn1
InChIKey: SPXYSXPNEVBBRW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 435.44, ALogP 3.25, HBA 9, HBD 0, PSA 105.68, QED 0.21
Compound (SMILES): C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(F)F
InChIKey: HVQSEOZJAAHXGL-BSXAWMFMSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 447.43, ALogP 4.93, HBA 3, HBD 2, PSA 69.22, QED 0.43
Compound (SMILES): C[C@H](c1ccnc(Nc2nc3ccc(-c4cnn(CC5CCC5)c4)cc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1
InChIKey: CCQLYJZEWHWASR-LJQANCHMSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of recombinant full length human C-terminal GST-tagged IKKepsilon expressed in baculovirus expression system using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 10 uM of ATP by TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 566.63, ALogP 5.52, HBA 7, HBD 2, PSA 94.97, QED 0.29
Compound (SMILES): Cc1ccc(C2CC=NN2C(=O)C(C)(C)C)cc1
InChIKey: COPPPPNYFFXBEN-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human U937 cells assessed as reduction in TNFalpha/QVD-Oph-induced necroptosis measured after 24 hrs by cell titer-glo luminescent cell viability assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 244.34, ALogP 3.3, HBA 2, HBD 0, PSA 32.67, QED 0.75
Compound (SMILES): O=C(CN1C(=O)COc2ccccc21)c1c[nH]c2ccccc12
InChIKey: HACCNYQVLMTKJL-UHFFFAOYSA-N
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Binding affinity to recombinant human N-terminal GST-tagged CBX7 (1 to 62 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 37100 nM (pChEMBL 4.429999828338623)
Descriptors: MW 306.32, ALogP 2.78, HBA 3, HBD 1, PSA 62.4, QED 0.76
Compound (SMILES): CNc1nccc(-c2n[nH]c3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)n(C)c(=O)c23)c1Cl
InChIKey: FUKFQTMBAFQLBS-MEDUHNTESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Q-patch assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 458.95, ALogP 1.75, HBA 9, HBD 3, PSA 126.98, QED 0.54
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: XQCKORKKKRMTLY-WQMHDHFASA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of TFPI in human plasma with induced factor-8 deficiency assessed as increase in thrombin generation by measuring FEIBA using thrombin-specific fluorogenic substrate Z-Gly-Gly-Arg-AMC by calibrated automated thrombography
Measurement: EC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 2946.62
Compound (SMILES): O=C(O)[C@H]1CNC[C@@H](CCN/N=C/c2ccc(-c3ccc(C(F)(F)F)cc3Cl)o2)C1
InChIKey: DEHACTOQOBDPGQ-RQPXNKNVSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition and measured after 10 mins by liquid scintillation counting method
Measurement: IC50 = 53703.18 nM (pChEMBL 4.269999980926514)
Descriptors: MW 443.85, ALogP 4.24, HBA 5, HBD 3, PSA 86.86, QED 0.34
Compound (SMILES): Cc1nnc2ccc(N3CCC(c4ccc(OCCN5CCN(C)C(=O)[C@H]5C)cc4)CC3)nn12
InChIKey: XSUMFWATWKFKKX-GOSISDBHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 bromodomain 2 (44 to 460 residues) N433A mutant (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 463.59, ALogP 2.36, HBA 8, HBD 0, PSA 79.1, QED 0.56
Compound (SMILES): Cc1noc(C)c1-c1nc2sc3c(c2c(=O)[nH]1)CCN(CCCC(=O)NO)C3
InChIKey: NGAUSAYYEPYOOD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using biotinylated histone H3 KAc peptide (1 to 21 residues) as substrate by HTRF assay
Measurement: IC50 = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 403.46, ALogP 1.9, HBA 8, HBD 3, PSA 124.35, QED 0.44
Compound (SMILES): Cc1cc2c(cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)O)cc3)n2C)c(Cl)c1Cl
InChIKey: IUFOKLVYFIFZOB-GFCCVEGCSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 500 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 483.37, ALogP 4.14, HBA 5, HBD 2, PSA 105.47, QED 0.55
Compound (SMILES): CC(=O)N1CCCN(c2cc(C(=O)NC3CCN(C#N)C3)ccn2)CC1
InChIKey: ZUYGZLCUQVYYHF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 356.43, ALogP 0.43, HBA 6, HBD 1, PSA 92.57, QED 0.79
Compound (SMILES): CCNC(=O)c1ccc(Nc2nccc(N3CCN(C(=O)CC#N)CC3)n2)cc1
InChIKey: NPIXNGKOQNMNEL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using fluorescence labeled peptide as substrate and using ATP at its Km level by microfluidic based mobility shift assay
Measurement: IC50 = 1083 nM (pChEMBL 5.960000038146973)
Descriptors: MW 393.45, ALogP 1.53, HBA 7, HBD 2, PSA 114.25, QED 0.76
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1SCc1ccccc1
InChIKey: SVSTVNXTRFJTAJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 457.42, ALogP 3.92, HBA 4, HBD 2, PSA 89.26, QED 0.46
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)P(=O)(O)C[C@@H](CCc1ccccc1)C(=O)O
InChIKey: SJVOQWOOQPNHHB-DSNGMDLFSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Inhibition of human CPA1 using AAFP as substrate preincubated for 45 mins to 2 hrs measured at 30 sec intervals for 15 mins by UV/vis-spectrophotometry
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 516.58, ALogP 3.83, HBA 4, HBD 4, PSA 132.8, QED 0.28
Compound (SMILES): Cl.O=S1(=O)c2cccc3cccc(c23)N1CCCCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: VBNIKXVNIULKOB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2AR expressed in CHO-K1 cell membranes after 1 hr by microbeta plate reader method
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 484.07, ALogP 5.38, HBA 4, HBD 0, PSA 43.86, QED 0.4
Compound (SMILES): O=c1c2c[nH]c3c(c-2nn1-c1ccc(Cl)cc1)CCCC3
InChIKey: OJVURBSORBSWLX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-3-beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 299.76, ALogP 3.2, HBA 3, HBD 1, PSA 50.68, QED 0.75
Compound (SMILES): Cc1cc(CCc2cc(-c3ccc(Br)cc3)on2)cc(C)c1OC(C)(C)C(=O)O
InChIKey: LWEDOTNITCBNCO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha (unknown origin) incubated for 3 to 16 hrs by pathhunter nuclear hormone receptor assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 458.35, ALogP 5.75, HBA 4, HBD 1, PSA 72.56, QED 0.49
Compound (SMILES): O=C(NCc1ncccc1F)c1cnc(CCNCCc2nc3ccccc3[nH]2)s1
InChIKey: GMTQYBCGIZVFSI-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 424.51, ALogP 2.86, HBA 6, HBD 3, PSA 95.59, QED 0.36
Compound (SMILES): CC(C)(C)Cc1noc2cc(Nc3n[nH]c4nccnc34)ccc12
InChIKey: YFVZKUTZYVGBNI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 15 mins followed by substrate addition and measured after 8 mins by LC-MS/MS analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 322.37, ALogP 3.83, HBA 6, HBD 2, PSA 92.52, QED 0.6
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC2CCC(C)CC2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: KVUZAIKDAAQTDD-RDRYISQTSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S constitutive proteasome beta 2 trypsin-like activity (unknown origin) by cell based ABPP assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 600.76, ALogP 1.62, HBA 8, HBD 3, PSA 138.6, QED 0.27
Compound (SMILES): CC(C)N1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(O)cc3)cc2)CC1.Cl.Cl
InChIKey: SZONBVNUXPXKHL-NFOZGECASA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 456.63, ALogP 5.65, HBA 4, HBD 2, PSA 46.94, QED 0.43
Compound (SMILES): N#CCCC(=O)NC1=NN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: NIGZGNNUJPVGFK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Induction of human c-ABL phosphorylation at Y245/Y412 residues in bacmam-induced HEK-MSR2 cell lysates by in-cell Western blot analysis
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 311.17, ALogP 2.94, HBA 4, HBD 1, PSA 68.49, QED 0.93
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)Cc2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
InChIKey: UNNQUIYQJKNUQS-GFCCVEGCSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Mus musculus
UniProt: P97793
Assay: Inhibition of ALK in mouse NIH-3T3 cells
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 420.45, ALogP 2.72, HBA 7, HBD 1, PSA 110.06, QED 0.6
Compound (SMILES): CN(C)C(=O)c1cccc(-c2cn(C)c(=O)c3[nH]ccc23)c1
InChIKey: YHMNROQTPUKNLA-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Binding affinity to human partial length EP300 expressed in bacterial expression system by BROMOscan assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 295.34, ALogP 2.24, HBA 3, HBD 1, PSA 58.1, QED 0.79
Compound (SMILES): Cn1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)cn1
InChIKey: RDFHITQJRDVSMP-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of recombinant full length human C-terminal GST-tagged IKKepsilon expressed in baculovirus expression system using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 10 uM of ATP by TR-FRET assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 498.51, ALogP 3.7, HBA 7, HBD 2, PSA 94.97, QED 0.42
Compound (SMILES): O=C(N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3NC[C@@H]12)C1(O)CCS(=O)(=O)CC1
InChIKey: JVTKTQZHQLEDDU-NFBKMPQASA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activity at PXR (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 676.6, ALogP 3.75, HBA 7, HBD 2, PSA 120.85, QED 0.37
Compound (SMILES): CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]3[C@@H](NC(C)=O)[C@H](OCCCCCCN=[N+]=[N-])O[C@H](COS(=O)(=O)O)[C@@H]3OS(=O)(=O)O)O[C@@H]2C(=O)O)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: HYHKGLHZCLXYCY-MMRBSGGXSA-N
Target: Pleiotrophin (SINGLE PROTEIN), Homo sapiens
UniProt: P21246
Assay: Binding affinity to PTN (unknown origin) by SPR assay
Measurement: Kd = 364.5 nM (pChEMBL 6.440000057220459)
Descriptors: MW 1222.08
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCc1cc(Cc2ccccc2)ccc1OC(F)(F)F.O=C(O)C(F)(F)F
InChIKey: SQADAABLXKLHPY-BQAIUKQQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human kappa-type opioid receptor expressed in CHO cell membranes incubated for 1 hr in shaker by liquid scintillation counting method
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 472.51, ALogP 4.68, HBA 4, HBD 3, PSA 84.58, QED 0.44
Compound (SMILES): Nc1nc(NCc2ccc(Cl)cc2)nc(-c2ccccc2CO)n1
InChIKey: YBSDSAUOKIJKQV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inverse agonist activity at recombinant human A2A receptor expressed in HEK293T cells co-expressing Gs assessed as decrease in cAMP accumulation measured after 15 mins by Glosensor chemiluminescence assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 341.8, ALogP 2.88, HBA 6, HBD 3, PSA 96.95, QED 0.66
Compound (SMILES): O=C(O)c1ccc(-n2cc(C3(O)CCCC3)nn2)cc1
InChIKey: BQYVYOXOURDCJA-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: Inhibition of fluorescent labelled LBS2 DNA binding to human herpesvirus 8 C-terminal His-tagged LANA oligomerization deficient mutant DBD (1008 to 1146 residues) expressed in Escherichia coli BL21 (DE3) preincubated for 60 mins followed by fluorescent labelled LBS2 addition and measured after 90 mins by fluorescence polarization assay
Measurement: IC50 = 159000 nM (pChEMBL 3.799999952316284)
Descriptors: MW 273.29, ALogP 1.73, HBA 5, HBD 2, PSA 88.24, QED 0.89
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccc(NCC(N)=O)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: FDXVKEVTTKXCLD-ZZVPPEEFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 529.68, ALogP 3.98, HBA 6, HBD 2, PSA 86.05, QED 0.54
Compound (SMILES): Nc1ccccc1S(=O)(=O)[N-][N+](=O)[O-].[Ag+]
InChIKey: HCZODDJYFZZYSE-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 39200 nM (pChEMBL 4.409999847412109)
Descriptors: MW 216.2, ALogP 0.52, HBA 5, HBD 1, PSA 117.4, QED 0.45
Compound (SMILES): Cc1cccc(NC(=O)CN2CCC(c3ccc(Cl)cc3)CC2)c1
InChIKey: MGAAMGRSXKBQAO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4.4 receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 115.2 nM (pChEMBL 6.940000057220459)
Descriptors: MW 342.87, ALogP 4.47, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): O=C1c2cc(F)ccc2-n2c1nc1ccc(CN3CCNCC3)cc1c2=O
InChIKey: QAPKRPGAKVBFCQ-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO expressed in Escherichia coli BL21 (DE3) assessed as reduction in conversion of L-tryptophan to N-formyl kynurenine using L-tryptophan as substrate after 30 mins by methylene blue assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 364.38, ALogP 1.47, HBA 6, HBD 1, PSA 67.23, QED 0.58
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCOCCNC(=O)OC(C)(C)C)c1nnc(C)n1-2
InChIKey: LMYKZDUQLVXDIX-QHCPKHFHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by TR-FRET assay
Measurement: IC50 = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 631.2, ALogP 4.86, HBA 10, HBD 2, PSA 128.96, QED 0.27
Compound (SMILES): O=c1cc(O)c2c(=O)oc3c4ccccc4ccc3c2o1
InChIKey: NAOYAHOPOSSALQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of subunit exchanging activity of His and Flag-tagged HIV-1 integrase expressed in Escherichia coli BL21(DE3) cells after 2.5 hrs by HTRF assay
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 280.24, ALogP 2.76, HBA 5, HBD 1, PSA 80.65, QED 0.4
Compound (SMILES): O=C1CN(c2cc3nccnc3c(NC[C@H]3CCCNC3)n2)CCN1
InChIKey: WVLAYLIGJMFARP-LBPRGKRZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cell membranes after 2 hrs by cy3b-dofetilide-based fluorescence polarization assay
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 341.42, ALogP 0.37, HBA 7, HBD 3, PSA 95.07, QED 0.74
Compound (SMILES): N#Cc1c(N)nc(SCc2ccncc2)c(C#N)c1-c1ccco1
InChIKey: XDDKKVMAZSJNOX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2AR expressed in CHO cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 333.38, ALogP 3.35, HBA 7, HBD 1, PSA 112.52, QED 0.73
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)C(C)C)C(C)O)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)[C@@H](C)CC)C(C)C
InChIKey: DSTIFCWWLQRNDR-VQDYIRONSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as suppression of TFPI-mediated inhibition of extrinsic tenase complex by measuring factor 10a activation using S-2222 substrate in presence of FVIIa, lipidated TF, phospholipid vesicles by micro-plate reader based assay
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 3717.46
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1
InChIKey: WFWFIAFTMSUDNO-CHUTXNTCSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Competitive irreversible inhibition of CDK7/cyclinH/MAT1 (unknown origin) using 5-FAM YSPTSPSYSPTSPSYSPTSPSKKKK as substrate
Measurement: Ki = 62.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 573.1, ALogP 4.88, HBA 7, HBD 4, PSA 127.93, QED 0.21
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(N)ncnc2Nc2ccc(Oc3ccccc3)cc2)c1
InChIKey: YZBXYPYYWUFAEL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Enzyme Assay: The following describes a microfluidic, off-chip mobility shift kinase assay used to measure inherent potency of compounds against BTK enzyme. Compounds described by embodiments of the present invention were assayed using this protocol and the data from the same is recorded in Table 2 within the column labeled: Time Dependent BTK Enzyme Assay IC50. These IC50 values are reported in ranges wherein: A<100 nM, B<1 uM, and C>1 uM.2.5× stocks of full-length human BTK (08-080) from CarnaBio USA, Inc., Natick, Mass., 1.6×ATP and appropriate kinKDR peptide substrate (FITC-AHA-EEPLYWSFPAKKK-NH2) were prepared in kinase reaction buffer consisting of 25 mM MgCl2, 0.015% Brij-35 (30%), 100 mM Hepes, pH 7.5, and 10 mM DTT.5 uL of enzyme buffer and 7.5 uL of ATP/kinKDR peptide substrate mix were added to Matrix (#115304) 384-well, sterile, polypropylene plates (Thermo Fisher Scientific, Hudson, N.H.) with 125 nL of serially diluted compounds prepared in 100% DMSO, and incubated for 90 min. at 27 C. Following the incubation period, reactions were stopped by adding 60 uL stop buffer consisting of 100 mM Hepes, pH 7.5, 0.015% Brij-35 (30%), 0.277% Coating Reagent #3 (Caliper Life Sciences, Mountain View, Calif.), 5% DMSO. Stopped reactions were monitored at −2 PSI, −3000 V/−700 V in a LabChip 3000 plate reader from Caliper Life Sciences, a PerkinElmer Company (Hopkinton, Mass.), and the activity was measured by off-chip mobility shift assay measuring the charge/mass difference between substrate and product resulting from peptide phosphorylation. IC50 and efficacy were determined by plotting log [Inhibitor] vs. % Activity in GeneData Screener (Basel, Switzerland). Compounds described by embodiments of the present invention were assayed using this protocol and the data from the same is recorded in Table 2 within the column labeled: Time Dependent PBMC BTK Enzyme Assay IC50.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 423.48, ALogP 5.39, HBA 6, HBD 3, PSA 102.16, QED 0.34