lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(C#CCc3ccccc3)c3c(N)ncnc32)C1
InChIKey: BCBFEVHJOBKALV-QGZVFWFLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human N-terminal GST-tagged BTK (2 to 659 residues) expressed in baculovirus expression system using biotinylated substrate after 50 mins by HTRF assay
Measurement: IC50 = 102.4 nM (pChEMBL 6.989999771118164)
Descriptors: MW 386.46, ALogP 2.35, HBA 6, HBD 1, PSA 89.93, QED 0.55
Compound (SMILES): N#Cc1cc(CC(=O)Nc2ccccc2-c2cccc3c2[nH]c2ccccc23)ccn1
InChIKey: JBGHDLQSVPGBHB-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Displacement of ARTK(Bio)QTARK(Aoa-RADP)S from His6-tagged PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system after 30 mins by AlphaScreen assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 402.46, ALogP 5.44, HBA 3, HBD 2, PSA 81.57, QED 0.42
Compound (SMILES): CN1Cc2c(N)cccc2C(c2ccc(Cl)c(Cl)c2)C1
InChIKey: IRZHQDDIUQJKJQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to SERT (unknown origin)
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 307.22, ALogP 4.15, HBA 2, HBD 1, PSA 29.26, QED 0.8
Compound (SMILES): Cc1n[nH]c2c1CN(C1=NC(NCc3c(F)cccc3C(F)(F)F)c3cccc(C(N)=O)c3N1)C2
InChIKey: WOVAFKFUVFDHBB-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of recombinant human CD38 extracellular domain expressed in Pichia pastoris using NAD as substrate pretreated for 30 mins followed by substrate addition measured after 15 to 45 mins
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 487.46, ALogP 3.56, HBA 6, HBD 4, PSA 111.43, QED 0.42
Compound (SMILES): CCN(CCCCn1sc2cc(OC)c(OC)cc2c1=O)Cc1ccccc1OC
InChIKey: CANAKPWJRABCGN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 4990 nM (pChEMBL 5.300000190734863)
Descriptors: MW 430.57, ALogP 4.39, HBA 7, HBD 0, PSA 52.93, QED 0.42
Compound (SMILES): CC(=O)Nc1ccccc1-c1cn2c3ccccc3c3ccnc(c1=O)c32
InChIKey: CDFBVKPDCPGDCF-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Displacement of ARTK(Bio)QTARK(Aoa-RADP)S from His6-tagged PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system after 30 mins by AlphaScreen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 353.38, ALogP 4.06, HBA 4, HBD 1, PSA 63.47, QED 0.52
Compound (SMILES): CC(=O)Nc1ccccc1-c1cccc2c1oc1ccccc12
InChIKey: CIWHKMZMDWBZOF-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Displacement of ARTK(Bio)QTARK(Aoa-RADP)S from His6-tagged PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system after 30 mins by AlphaScreen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 301.35, ALogP 5.21, HBA 2, HBD 1, PSA 42.24, QED 0.55
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCOCCCCOCCCOc2ccc(Nc3ncc(C4CC4)c(NCCCN(C)C(=O)C4CCC4)n3)cc2)C(C)(C)C)cc1
InChIKey: BBLUCKCGFGRHBM-PNADFZFASA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Binding affinity to human full length wild-type TBK1 expressed in mammalian expression system
Measurement: Kd = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 1054.37
Compound (SMILES): COc1ccc2nccc(CC[C@H]3OC[C@H](NCc4ccc(Cl)c(Cl)c4)CO3)c2c1
InChIKey: GGBBBGOHXWJLMT-QBNMFFNISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells by patch clamp assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 447.36, ALogP 5.01, HBA 5, HBD 1, PSA 52.61, QED 0.55
Compound (SMILES): COCCNC(=O)c1cnn(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)c1
InChIKey: AMCRMOUJUPCHRN-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in CHO cells assessed as increase in cAMP level after 30 mins by AlphaScreen assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 459.49, ALogP 5.07, HBA 5, HBD 1, PSA 56.15, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cccc(NC(=O)Nc2nc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIKey: JVWAVNBPUABHNZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild-type EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using tyrosine04 peptide as substrate after 60 mins in presence of ATP by Z-LYTE assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 640.67, ALogP 5.32, HBA 9, HBD 4, PSA 132.98, QED 0.23
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)OC(=O)CCCNC(=O)CCCCCCCCCC
InChIKey: KIDYYCDBQRNMKS-WVIMUZHZSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Inhibition of biotin labelled Pam2CSK4 binding to His tagged human TLR2 after 45 mins by AlphaScreen assay
Measurement: IC50 = 1962 nM (pChEMBL 5.710000038146973)
Descriptors: MW 1286.82
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@@H]1CCN(S(=O)(=O)c2cccc(F)c2)C1
InChIKey: SCVHUAAGRVNTAM-CYBMUJFWSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808-end residues) in presence of ATP
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 375.43, ALogP 2, HBA 5, HBD 1, PSA 82.19, QED 0.75
Compound (SMILES): Cc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1ccc(C(=O)O)cc1
InChIKey: HWZPSOQGRVLYPP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor (unknown origin)
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 355.4, ALogP 4.26, HBA 4, HBD 1, PSA 89.81, QED 0.76
Compound (SMILES): O=C(O)c1cc(-c2ccc(N3CCCCC3)cc2)nc2ccccc12
InChIKey: PSHBCKHFVWJIFN-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of DHODH (unknown origin) expressed in Escherichia coli Rosetta2(DE3) assessed as reduction of DCIP using dihydroorotate as substrate preincubated for 30 mins followed by substrate addition in presence of CoQ10 measured after 1 hr
Measurement: IC50 = 8070 nM (pChEMBL 5.090000152587891)
Descriptors: MW 332.4, ALogP 4.59, HBA 3, HBD 1, PSA 53.43, QED 0.76
Compound (SMILES): Cc1c(Sc2ccc(OC(F)(F)F)cc2)[nH]c2nc(N)nc(N)c12
InChIKey: KOFFBPXXZBGMEX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis jirovecii
UniProt: Q9UUP5
Assay: Inhibition of Pneumocystis jirovecii recombinant DHFR expressed in Escherichia coli Rosetta Gami B (DE3) competent cells using DHFA as substrate and NADPH
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 355.35, ALogP 3.48, HBA 6, HBD 3, PSA 102.84, QED 0.66
Compound (SMILES): CC(Nc1ccccc1-c1cccc2c1[nH]c1ccccc12)C(F)(F)F
InChIKey: DPDLGRPNFVPIHU-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Displacement of ARTK(Bio)QTARK(Aoa-RADP)S from His6-tagged PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system after 30 mins by AlphaScreen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.38, ALogP 6.35, HBA 1, HBD 2, PSA 27.82, QED 0.44
Compound (SMILES): C[C@@H]1c2[nH]nc(N)c2CN1C1=NC(NCc2c(F)cccc2C(F)(F)F)c2cccc(C(N)=O)c2N1
InChIKey: LOLKBNABSLFTMM-KXPFFURISA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of recombinant human CD38 extracellular domain expressed in Pichia pastoris using NAD as substrate pretreated for 30 mins followed by substrate addition measured after 15 to 45 mins
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 502.48, ALogP 3.4, HBA 7, HBD 5, PSA 137.45, QED 0.35
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CNCCN3CCC(F)(F)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: HGKRKEGJRHJYDG-WCENMHOUSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring virus yields after 4 to 5 days in presence of 10% FBS by luciferase reporter gene assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 691, ALogP 10.36, HBA 3, HBD 2, PSA 52.57, QED 0.21
Compound (SMILES): O=[N+]([O-])c1cnc(Cl)nc1OCc1ccccc1
InChIKey: GTBXDTJOKDXBOH-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human N-terminal His6-tagged Pin1 PPIase activity expressed in Escherichia coli BL21 using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 10 mins followed by substrate addition monitored for 90 secs by protease enzyme coupled based spectrophotometric analysis
Measurement: IC50 = 8330 nM (pChEMBL 5.079999923706055)
Descriptors: MW 265.66, ALogP 2.62, HBA 5, HBD 0, PSA 78.15, QED 0.48
Compound (SMILES): COCCOc1cc(CC2CCN(CCc3ccc4c(c3)C(=O)CCO4)CC2)ccc1Br
InChIKey: ZSVLGHSNQJYODD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from human SERT expressed in HEK293 cell membranes after 60 mins by liquid scintillation counting
Measurement: Ki = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 502.45, ALogP 4.94, HBA 5, HBD 0, PSA 48, QED 0.46
Compound (SMILES): CNC(=O)c1ccc(Sc2cccc(NC(=S)Nc3ccc(Br)c(C(F)(F)F)c3)c2)nc1
InChIKey: HTBYQDQIKUSZFX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labelled peptide as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins by caliper mobility shift assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 541.42, ALogP 6.18, HBA 4, HBD 3, PSA 66.05, QED 0.34
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(CC(=O)NC3CC(=O)N(C)C3)c2)NC(=O)N1
InChIKey: NJMFULFCVBVGHF-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK2 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 519.54, ALogP 1.86, HBA 5, HBD 5, PSA 148.32, QED 0.34
Compound (SMILES): Cc1nn(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)cc1C(=O)NCCO
InChIKey: OOXRLZNAKGXYGI-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in CHO cells assessed as increase in cAMP level after 30 mins by AlphaScreen assay
Measurement: EC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 459.49, ALogP 4.73, HBA 5, HBD 2, PSA 67.15, QED 0.44
Compound (SMILES): COc1ccc(C(=O)N2CCC(NC(=O)c3ccccc3Cl)c3c2cnn3C)cc1OC
InChIKey: UJNOFOQNIIONRX-UHFFFAOYSA-N
Target: Serine palmitoyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15270
Assay: Inhibition of human SPT2 transfected in Freestyle293 cells using L-serine and palmitoyl-CoA as substrate preincubated for 60 mins followed by substrate addition measured after 15 mins by mass spectrometric analysis
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 454.91, ALogP 3.61, HBA 6, HBD 1, PSA 85.69, QED 0.64
Compound (SMILES): Cc1[nH]c2ccccc2c1C1=C(O)C(=O)c2ncccc2C1=O
InChIKey: ONENFIWYOKRDTF-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Coxsackievirus B3 (strain Nancy)
UniProt: P03313
Assay: Inhibition of human coxsackievirus B3 protease 3C expressed in Escherichia coli (BL21) using fluorogenic-Dabcyl-KEALFQGPPQFE-Edans as substrate after 1 hr by FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 304.31, ALogP 3.22, HBA 4, HBD 2, PSA 83.05, QED 0.72
Compound (SMILES): O=C(NOC[C@@H](O)CO)c1cc2c(c(F)c1Nc1ccc(I)cc1F)OCC2
InChIKey: RKPWJQOZGFKGHI-NSHDSACASA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) using Ser/Thr 03 peptide substrate after 4 hrs by fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 506.24, ALogP 2.26, HBA 6, HBD 4, PSA 100.05, QED 0.34
Compound (SMILES): O=C(Nc1cc(-c2c(-c3cccc(Cl)c3)nc3cccnn23)ccn1)c1ccccc1
InChIKey: QQJWMGJEEXBGSZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human FLAG-tagged p38alpha expressed in baculovirus expression system using GFP-ATF2 (19 to 96 residues) as substrate preincubated for 5 mins followed by ATP addition measured after 20 mins by TR-FRET assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 425.88, ALogP 5.36, HBA 5, HBD 1, PSA 72.18, QED 0.42
Compound (SMILES): O=C(O)C[C@H](NC(=O)C1CCN(C(=O)C(=O)Nc2ccccc2C(F)(F)F)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: BYSTVVLGWKUJBI-KRWDZBQOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of Anti-Fas antibody-induced caspase-3 activity in human Jurkat E6-1 cells using Ac-DEVD-AMC substrate by fluorescence based assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 621.46, ALogP 3.05, HBA 6, HBD 3, PSA 142.11, QED 0.22
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2cccnc2)NC(=O)c2cccc(-c3cn[nH]c3)c2)CC1
InChIKey: IXPKVGOPEDLUEF-IBGZPJMESA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain-2
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 400.44, ALogP 1.99, HBA 5, HBD 3, PSA 123.56, QED 0.56
Compound (SMILES): CCn1c(=O)c2cc(NC(=O)CC(C)CC(=O)Nc3ccc(C#N)c(Cl)c3)ccc2n(CC)c1=O
InChIKey: BOZDOTVXHRNQKE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY-labeled-(R)-N-(2-(3,5-difluoro-4-(trimethylsilyl)phenylamino)-1-(4-(methoxymethyl)phenyl)-2-oxoethyl)-5-(2-((1-(difluoroboryl)-3,5-dimethyl-1H-pyrrol-2-yl)methylene)-2H-pyrrol-5-yl)pentanamide from human His-tagged RORgammat after 20 mins by TR-FRET assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 495.97, ALogP 3.72, HBA 7, HBD 2, PSA 125.99, QED 0.49
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1CCc1ccc(C(=O)NCCOCCOCCOCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc2ccccc2)cc1
InChIKey: LMIAQQBKBLWQGJ-IWSHAHEXSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-H-3] mibolerone from wild-type androgen receptor (unknown origin) expressed in human Freestyle293F cells measured after 3 hrs
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 844.45, ALogP 4.16, HBA 11, HBD 5, PSA 202.85, QED 0.06
Compound (SMILES): Cc1cnc(C(=O)N[C@H]2CCOC[C@@H]2O)cc1Cc1ccc(-n2cc(O)cn2)cc1
InChIKey: SKJLIJHJPLPHNB-FPOVZHCZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor expressed in CHO cells assessed as increase in ACh-induced intracellular calcium level preincubated for 10 mins followed by ACh addition measured every 2 secs for 80 secs by Fluo-4 dye-based FLIPR assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 408.46, ALogP 1.75, HBA 7, HBD 3, PSA 109.5, QED 0.59
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCOCCCCOCCCOc2ccc(Nc3ncc(Cl)c(NCCCN(C)C(=O)C4CCC4)n3)cc2)C(C)(C)C)cc1
InChIKey: ZYAXNXQLQWQSKD-IIWOMYBWSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Binding affinity to human full length wild-type TBK1 expressed in mammalian expression system
Measurement: Kd = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 1048.75
Compound (SMILES): Cc1cc(-c2nc3cccnn3c2-c2ccnc(NC(=O)c3cccc(C(F)(F)F)c3)c2)ccc1F
InChIKey: JPYOIFOGVHGGQA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human FLAG-tagged p38alpha expressed in baculovirus expression system using GFP-ATF2 (19 to 96 residues) as substrate preincubated for 5 mins followed by ATP addition measured after 20 mins by TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 491.45, ALogP 6.18, HBA 5, HBD 1, PSA 72.18, QED 0.31
Compound (SMILES): Cc1ccc2oc(/C(Cc3ccccc3)=N/O)nc2c1
InChIKey: MYZHBMWHHONXGY-NBVRZTHBSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of Xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 1 to 5 mins followed by substrate addition
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 266.3, ALogP 3.56, HBA 4, HBD 1, PSA 58.62, QED 0.45
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(CC(=O)N(CCO)CCC(C)C)c2)NC(=O)N1
InChIKey: UUWDCNHWTSARQA-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK2 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 536.61, ALogP 3.38, HBA 5, HBD 5, PSA 139.45, QED 0.27
Compound (SMILES): O=C(O)C[C@H](NC(=O)C1CCN(C(=O)C(=O)Nc2ccccc2F)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: XFPUZPYDXRYDHA-KRWDZBQOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of Anti-Fas antibody-induced caspase-3 activity in human Jurkat E6-1 cells using Ac-DEVD-AMC substrate by fluorescence based assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 571.46, ALogP 2.17, HBA 6, HBD 3, PSA 142.11, QED 0.24
Compound (SMILES): Cc1ccc(-c2ccc(-c3nc4ccccc4c(C(=O)O)c3C)cc2)c(F)n1
InChIKey: WUDOVDJIOWUKRE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of DHODH (unknown origin) expressed in Escherichia coli Rosetta2(DE3) assessed as reduction of DCIP using dihydroorotate as substrate preincubated for 30 mins followed by substrate addition in presence of CoQ10 measured after 1 hr
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 372.4, ALogP 5.42, HBA 3, HBD 1, PSA 63.08, QED 0.49
Compound (SMILES): CN(C)CC(=O)Nc1ccccc1-c1cccc2c1[nH]c1ccccc12
InChIKey: DTHQAUOYIQSHBT-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Displacement of ARTK(Bio)QTARK(Aoa-RADP)S from His6-tagged PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system after 30 mins by AlphaScreen assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 343.43, ALogP 4.49, HBA 2, HBD 2, PSA 48.13, QED 0.57
Compound (SMILES): CN(C)Cc1ccccc1Nc1cc(CNCCN2CCCCC2)cc(CNCCN2CCCCC2)c1
InChIKey: NBHCATAVFSIWHT-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Modulation of human wild-type APP695 expressed in SH-SY5Y cells assessed as inhibition of amyloid beta (1 to 40 residues) production measured after 24 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.78, ALogP 4.64, HBA 6, HBD 3, PSA 45.81, QED 0.32
Compound (SMILES): Nc1nc(-c2ccc(Br)c(C(F)(F)F)c2)c(C(=O)c2ccccc2Cl)s1
InChIKey: GZAYAIMGPUUFGT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORbeta LBD (71 to 459 residues) expressed in Escherichia coli BL21(DE3) at after 1 hr by scintillation proximity assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 461.69, ALogP 6.06, HBA 4, HBD 1, PSA 55.98, QED 0.48
Compound (SMILES): CCCCCCCC(=O)OCC(=O)NCc1cc(OC)c(O)cc1I
InChIKey: JLLDEXRLZUKRJU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at TRPV1 (unknown origin) expressed in human SH-SY5Y cells assessed as inhibition of capsaicin-induced calcium increase after 25 mins by Fluo-4 NW dye-based fluorescence assay
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 463.31, ALogP 3.53, HBA 5, HBD 2, PSA 84.86, QED 0.3
Compound (SMILES): CCCCCCCN1CCC(c2cccc(O)c2)C1
InChIKey: OLIUQFBIXLONDP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293T cell membranes by radioligand binding assay
Measurement: Ki = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 261.41, ALogP 4.15, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): COc1cnc2[nH]cc(Cc3ccc(NCc4ccc(C(F)(F)F)cc4)nc3)c2c1
InChIKey: WLYQGNIWNGFGPH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using biotinylated peptide substrate
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 412.42, ALogP 5.19, HBA 4, HBD 2, PSA 62.83, QED 0.46
Compound (SMILES): CNC(=O)c1ccc(Sc2ccc(NC(=S)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)nc1
InChIKey: ODRMSTVPNWZQDK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labelled peptide as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins by caliper mobility shift assay
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 530.52, ALogP 6.44, HBA 4, HBD 3, PSA 66.05, QED 0.26
Compound (SMILES): O=C(O)C[C@H](NC(=O)C1CCN(C(=O)OC2CCCC2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: KCANTMNBUCMBQM-INIZCTEOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of Anti-Fas antibody-induced caspase-3 activity in human Jurkat E6-1 cells using Ac-DEVD-AMC substrate by fluorescence based assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 518.46, ALogP 2.94, HBA 6, HBD 2, PSA 122.24, QED 0.38
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)NCCCC[C@H](N)C(=O)NCCCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)C(C)(C)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2ccncc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@H](CO)NC(=O)c2c[nH]cn2)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC2CCCCC2)C(N)=O)[C@@H](C)O)C(=O)O)CC1
InChIKey: OLIOTAJIEHKCAP-CIGREEKZSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human neuropeptide Y2 receptor expressed in CHO cell membranes incubated for 60 mins by TopCount micro scintillation analysis
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 2829.48
Compound (SMILES): CNc1nc(Cl)ncc1[N+](=O)[O-]
InChIKey: POTFNHOCCZSOOA-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human N-terminal His6-tagged Pin1 PPIase activity expressed in Escherichia coli BL21 using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 10 mins followed by substrate addition monitored for 90 secs by protease enzyme coupled based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 188.57, ALogP 1.08, HBA 5, HBD 1, PSA 80.95, QED 0.43
Compound (SMILES): CCN(CC)c1cccc2nc3n(c12)CCOC3c1ccc(Cl)cc1Cl
InChIKey: MYEFGPQSGQUKGS-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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 390.31, ALogP 5.31, HBA 4, HBD 0, PSA 30.29, QED 0.61
Compound (SMILES): Nc1ccccc1Oc1nc(Cl)ncc1[N+](=O)[O-]
InChIKey: PMVBVWLGKDPZBI-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human N-terminal His6-tagged Pin1 PPIase activity expressed in Escherichia coli BL21 using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 10 mins followed by substrate addition monitored for 90 secs by protease enzyme coupled based spectrophotometric analysis
Measurement: IC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 266.64, ALogP 2.41, HBA 6, HBD 1, PSA 104.17, QED 0.4
Compound (SMILES): COc1ccc2nccc(CC[C@H]3CC[C@H](NCc4ccc(Cl)c(Cl)c4)CC3)c2c1
InChIKey: SHXDNZIJFMHZAE-IRJFHVNHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells by patch clamp assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 443.42, ALogP 6.83, HBA 3, HBD 1, PSA 34.15, QED 0.43
Compound (SMILES): Nc1nc(N)c2nc(CCCc3ccccc3)ccc2n1
InChIKey: UOGAHAAFIPBZEW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR using dihydrofolate as substrate after 15 mins in presence of NADPH
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 279.35, ALogP 2.36, HBA 5, HBD 2, PSA 90.71, QED 0.76
Compound (SMILES): CN(C)C[C@]1(c2ccc(Cl)c(Cl)c2)CC[C@@](C)(O)CC1
InChIKey: BLESHHZNRPCXQQ-IYBDPMFKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to SERT (unknown origin)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 316.27, ALogP 4.12, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): Cc1ccc(C(NC(=O)c2c(C)cccc2C)C23CCC(CC2)CN3C)o1
InChIKey: HGOOAHFAWANHJW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glycine addition measured after 2 hrs by Topcount method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 366.51, ALogP 4.55, HBA 3, HBD 1, PSA 45.48, QED 0.86
Compound (SMILES): Cc1[nH]c(C(=O)Nc2c[nH]c(C(=O)NCC(=O)O)c2)c(Cl)c1Cl
InChIKey: KOQVKKPMOLRYMY-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human DAAO using D-kynurenine as substrate
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 359.17, ALogP 2.02, HBA 3, HBD 5, PSA 127.08, QED 0.56
Compound (SMILES): CCn1c(=O)n(CC2CC2)c(=O)c2cc(NC(=O)CC(C)CC(=O)Nc3ccc(C#N)c(Cl)c3)ccc21
InChIKey: QSYGMBZUGQNPSN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY-labeled-(R)-N-(2-(3,5-difluoro-4-(trimethylsilyl)phenylamino)-1-(4-(methoxymethyl)phenyl)-2-oxoethyl)-5-(2-((1-(difluoroboryl)-3,5-dimethyl-1H-pyrrol-2-yl)methylene)-2H-pyrrol-5-yl)pentanamide from human His-tagged RORgammat after 20 mins by TR-FRET assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 522.01, ALogP 4.11, HBA 7, HBD 2, PSA 125.99, QED 0.44
Compound (SMILES): CN1CC2CCC1(C(NC(=O)c1cccc(C(F)(F)F)c1Cl)c1cccc(Br)c1)CC2
InChIKey: BUYLHZRMRCVQKQ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glycine addition measured after 2 hrs by Topcount method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 515.8, ALogP 6.47, HBA 2, HBD 1, PSA 32.34, QED 0.51
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(C(=O)NCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)cc3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C
InChIKey: UHWNJFZTYJNBAN-HYXXSBGTSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to N-terminal His6-tagged recombinant human Brd4 BD2 expressed in Escherichia coli BL21 (DE3) assessed as compound binary complex formation by isothermal titration calorimetry-based assay
Measurement: Kd = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1080.75
Compound (SMILES): O=C(O)CNC(=O)c1cc(NC(=O)c2cc(Br)c(Br)[nH]2)c[nH]1
InChIKey: SIXLRGYHYCMLKC-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human DAAO using D-kynurenine as substrate
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 434.04, ALogP 1.93, HBA 3, HBD 5, PSA 127.08, QED 0.49
Compound (SMILES): CC1(C)Cc2c(c(C(=O)Nc3cc(C(F)F)ccc3F)cc3nc(Nc4c(F)cccc4Cl)[nH]c23)O1
InChIKey: PTRJVNVXIRTZMS-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES1 expressed in CHO cells assessed as reduction in PGE2 production using PGH2 as substrate incubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 518.9, ALogP 7.14, HBA 4, HBD 3, PSA 79.04, QED 0.25
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2(CC1)CC2CCOc1ccc(S(C)(=O)=O)cc1
InChIKey: FQINQESNYNUPLQ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in Flp-In-T-Rex-HEK293 cells assessed as increase in intracellular cAMP level after 30 mins by HTRF assay
Measurement: EC50 = 2388 nM (pChEMBL 5.619999885559082)
Descriptors: MW 409.55, ALogP 3.9, HBA 5, HBD 0, PSA 72.91, QED 0.74
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: UQPVMLPRKSEXBV-DEOSSOPVSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of human TGase 2 using Z-Glu(HMC)-Gly-OH as substrate measured at 20 secs interval over 900 secs by fluorimetric assay
Measurement: Ki = 7710 nM (pChEMBL 5.110000133514404)
Descriptors: MW 535.6, ALogP 2.08, HBA 6, HBD 2, PSA 141.96, QED 0.18
Compound (SMILES): Cc1sc(-c2ccc(C(=O)O)cc2)nc1-c1ccccc1
InChIKey: ASPYFAJZIQOSKV-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Transactivation of GST-tagged RARalpha LBD (unknown origin) assessed as fluorescein-labelled coactivator peptide recruitment measured after 4 hrs by TR-FRET analysis
Measurement: EC50 = 77.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 295.36, ALogP 4.48, HBA 3, HBD 1, PSA 50.19, QED 0.77
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: SKECDWJKUTVEDU-ICYBEGSVSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Inhibition of human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of ACh-evoked currents by two-electrode voltage clamp assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1413.66
Compound (SMILES): Nc1nc(-c2cccc(C(F)(F)F)c2)c(C(=O)c2ccccc2Br)s1
InChIKey: KSAFJYONAATXPX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORbeta LBD (71 to 459 residues) expressed in Escherichia coli BL21(DE3) at after 1 hr by scintillation proximity assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 427.25, ALogP 5.4, HBA 4, HBD 1, PSA 55.98, QED 0.57
Compound (SMILES): CC(=O)Nc1ccccc1-c1cccc2c1[nH]c1ccccc12
InChIKey: LDPDVNYCIOHPGF-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Displacement of ARTK(Bio)QTARK(Aoa-RADP)S from His6-tagged PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system after 30 mins by AlphaScreen assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 300.36, ALogP 4.95, HBA 1, HBD 2, PSA 44.89, QED 0.54
Compound (SMILES): CN1CC2CCC1([C@H](NC(=O)c1ccnc(C(F)(F)F)c1F)c1ccccc1)CC2
InChIKey: FRSDNHPZGYIHJH-TUVDCLKLSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glycine addition measured after 2 hrs by Topcount method
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 421.44, ALogP 4.59, HBA 3, HBD 1, PSA 45.23, QED 0.74
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C)NC(=O)COCCCOCCCCOCCCOc2ccc(Nc3ncc(Br)c(NCCCN(C)C(=O)C4CCC4)n3)cc2)cc1
InChIKey: SKNABLAZUJHUQD-XPNGYUDYSA-N
Target: von Hippel-Lindau disease tumor suppressor/Elongin-C/Elongin-B/HIF1A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16665
Assay: Inhibition of His-tagged VHL/elongin B/elongin C (unknown origin) interaction with HIF1alpha preincubated for 10 mins followed by fluorescin labelled HIF1alpha peptide addition measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 1051.12
Compound (SMILES): CCCC(CCC)(c1ccc(O)c(C)c1)c1ccc(C(=O)O)n1C
InChIKey: CPSWXSAOFGCZFV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 from full length recombinant human untagged ERalpha expressed in Sf insect cells by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.44, ALogP 4.62, HBA 3, HBD 2, PSA 62.46, QED 0.78
Compound (SMILES): CS(=O)(=O)c1cc(F)cc2c1c(Sc1ccc(C(F)(F)F)cc1)c1n2CC[C@@H]1CC(=O)O
InChIKey: BEQASZAURDGDEF-LLVKDONJSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at DP1 receptor (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 487.5, ALogP 5.32, HBA 5, HBD 1, PSA 76.37, QED 0.49
Compound (SMILES): COc1c(OCCOCCOCCOCCOCCOCCOc2cccc(C(=O)C3CCN(CCc4ccc(F)cc4)CC3)c2OC)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: OFGNHNABYOVOQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human recombinant 5-HT2A receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced calcium release preincubated for 15 mins followed by 5-HT addition measured every 1.7 secs for 60 secs by calcium 4 dye-based FLIPR assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 961.15, ALogP 7.8, HBA 13, HBD 0, PSA 123.69, QED 0.03
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2cc(C(=O)Nc3cc(C(F)F)ccc3F)c3c(c2[nH]1)CC(C)(C)O3
InChIKey: BINMTHFSOVKPHG-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES1 expressed in CHO cells assessed as reduction in PGE2 production using PGH2 as substrate incubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 514.94, ALogP 7.31, HBA 4, HBD 3, PSA 79.04, QED 0.26
Compound (SMILES): COc1ncc(-c2cc(O[C@@H]3CCN(Cc4cnn(C)c4)C3)c3cnn(C)c3n2)cc1NS(C)(=O)=O
InChIKey: WMUUBBMRVXILAL-QGZVFWFLSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal His6-tagged PI3K p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate after 35 to 40 mins by HTRF assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 512.6, ALogP 1.8, HBA 11, HBD 1, PSA 129.29, QED 0.38
Compound (SMILES): O=C(Nc1cccc(C(=O)Nc2ccc3[nH]ncc3c2)c1)c1ccc(Oc2ccccc2)cc1
InChIKey: IANMACWCWAGOJD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Mus musculus
UniProt: P28028
Assay: Inhibition of mouse full length GST-tagged BRAF V600E mutant using recombinant human full length N-terminal His-tagged MEK1 as substrate preincubated for 1 hr followed by substrate addition measured after 25 mins by Nu-page gel-based phosphor screen analysis
Measurement: IC50 = 5270 nM (pChEMBL 5.28000020980835)
Descriptors: MW 448.48, ALogP 5.86, HBA 4, HBD 3, PSA 96.11, QED 0.3
Compound (SMILES): Cn1c(CO)c(Cc2ccc(-n3cccn3)cc2)cc(C(=O)N[C@H]2CCCC[C@@H]2O)c1=O
InChIKey: UWFVTSBQEDKWPA-UNMCSNQZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor expressed in CHO cells assessed as increase in ACh-induced intracellular calcium level preincubated for 10 mins followed by ACh addition measured every 2 secs for 80 secs by Fluo-4 dye-based FLIPR assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 436.51, ALogP 1.69, HBA 7, HBD 3, PSA 109.38, QED 0.54
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c([S@](C)(=N)=O)c2)cc1
InChIKey: OZSLLZRELNMFLA-MGBGTMOVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgamma (unknown origin) expressed in human HeLa-derived HG5LN cells transfected with the GAL4 DNA-binding domain fused to the ROR gamma ligand-binding domain assessed as inhibition of transcriptional activity after 18 hrs by luminescence-based luciferase reporter gene assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 508.71, ALogP 4.94, HBA 6, HBD 1, PSA 96.76, QED 0.49
Compound (SMILES): O=C(O)c1nc(-c2cccc(Br)c2)nc(O)c1O
InChIKey: MEAAWSWDEJREJY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 polymerase using PPT57 DNA/Cy5-labeled PPT24 as template/primer preincubated for 10 mins followed by dNTP addition measured after 5 mins by bromophenol blue staining based phosphor imaging analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 311.09, ALogP 2.02, HBA 5, HBD 3, PSA 103.54, QED 0.78
Compound (SMILES): CC1CCN(C(=O)c2cc([N+](=O)[O-])c3cccnc3c2O)CC1
InChIKey: HHAKGCKTOAFYNZ-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Mixed inhibition of recombinant human cathepsin B endopeptidase activity assessed as inhibitory constant for enzyme-substrate-inhibitor complex using Z-Arg-Arg-AMC as substrate in presence of pH 6 phosphate buffer by fluorescence assay
Measurement: Ki = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 315.33, ALogP 2.72, HBA 5, HBD 1, PSA 96.57, QED 0.68
Compound (SMILES): CCN(CC)C(=S)SSc1ccccc1
InChIKey: JAAVBTJKIDQEPN-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PL protease
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 257.45, ALogP 4.05, HBA 3, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): CCC(C)(C)c1ccc(OCCCCCN2CCCCCC2)cc1.O=C(O)C(=O)O
InChIKey: OJTZNSKGZKMFNC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from recombinant human histamine H3 receptor expressed in CHOK1 cell membranes after 90 mins
Measurement: Ki = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 331.54, ALogP 5.8, HBA 2, HBD 0, PSA 12.47, QED 0.53
Compound (SMILES): CCn1c2ccccc2c2cc(N(C)C(=O)CC(C)CC(=O)N(C)c3ccc(C#N)cc3)ccc21
InChIKey: XGLPWVSUCGWJSP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) expressed in human Jurkat cells assessed as inhibition of transcriptional activity after overnight incubation by human IL-17 ROR response element driven-bright-glo luciferase reporter gene assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 466.59, ALogP 5.73, HBA 4, HBD 0, PSA 69.34, QED 0.35
Compound (SMILES): CCn1cc(C(=O)OC)c2ccccc2c1=O
InChIKey: HATSSJQYKMUUOX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged human BRD4-BD1 using H4K5acK8acK12acK16ac as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 231.25, ALogP 1.81, HBA 4, HBD 0, PSA 48.3, QED 0.74
Compound (SMILES): O=C(CCCCCNC(=O)c1cc(-c2ccc(F)cc2)[nH]n1)NO
InChIKey: YLGBRUQGBLZQNQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus infected sf9 cells using Boc-Lys-(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 334.35, ALogP 2.01, HBA 4, HBD 4, PSA 107.11, QED 0.34
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@@H]1CCN(S(=O)(=O)c2ccccc2)C1
InChIKey: HVAKTXFDECKBOC-CYBMUJFWSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808-end residues) in presence of ATP
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 357.44, ALogP 1.86, HBA 5, HBD 1, PSA 82.19, QED 0.77
Compound (SMILES): C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(C4CCN(C)CC4)cc3OC)n2)c1
InChIKey: BEVNNPWOPWBYBX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild-type EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using tyrosine04 peptide as substrate after 60 mins in presence of ATP by Z-LYTE assay
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 501.59, ALogP 4.81, HBA 7, HBD 4, PSA 120.51, QED 0.33
Compound (SMILES): CC(=O)O.N=C(N)c1ccc(-c2nc(-c3ccccc3)c[nH]2)cc1
InChIKey: JHLSHPQGVWUTMD-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of recombinant human NQO2 assessed as change in rate of decolouration of DCPIP measured over 1 min by spectrophotometric method
Measurement: IC50 = 1111 nM (pChEMBL 5.949999809265137)
Descriptors: MW 262.32, ALogP 3.03, HBA 2, HBD 3, PSA 78.55, QED 0.5
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C(c3ccccn3)N3CCCC3)ns2)n1
InChIKey: CWAYHIGLCQXMLX-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using Tamra-PKAtide as substrate by fluorescence polarization assay
Measurement: IC50 < 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 457.57, ALogP 4.21, HBA 9, HBD 2, PSA 99.92, QED 0.39
Compound (SMILES): CCOC(=O)N[C@@H]1CCC2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: ZBGXUVOIWDMMJE-ICAXAWPRSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at PAR1 in human EAhy926 cells assessed as inhibition of TFLLRN-NH2-induced intracellular calcium mobilization pretreated for 15 mins followed by TFLLRN-NH2 addition measured at 5 secs interval for 250 secs by Fluo-4/AM dye based fluorescence assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 492.59, ALogP 5.63, HBA 5, HBD 1, PSA 77.52, QED 0.55
Compound (SMILES): O=C(NO)C1CN(C(=O)c2ccc(Cl)c(Cl)c2)CCN1S(=O)(=O)c1ccccc1
InChIKey: DJDDUAFKIAANKY-UHFFFAOYSA-N
Target: Falcilysin (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q76NL8
Assay: Inhibition of Plasmodium falciparum 3D7 FLN (55 to 1193 residues) expressed in Escherichia coli BL21 using Dabcyl-HKRHSFRMRG-EDANS as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 458.32, ALogP 2.01, HBA 5, HBD 2, PSA 107.02, QED 0.54
Compound (SMILES): O/N=C(\Cc1ccccc1)c1nc2ccc(Br)cc2o1
InChIKey: OZINWZGKIRZRSK-QGOAFFKASA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of Xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 1 to 5 mins followed by substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.17, ALogP 4.01, HBA 4, HBD 1, PSA 58.62, QED 0.45
Compound (SMILES): CC(=O)N[C@@H](C)/C=C/c1cnc(Oc2ccc(OCC3CC3)cc2Cl)nc1
InChIKey: JJGDHXUPNZBDTE-OOPCZODUSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 387.87, ALogP 4.25, HBA 5, HBD 1, PSA 73.34, QED 0.73
Compound (SMILES): COc1ccc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)c5ccco5)C4)c3c2)cn1
InChIKey: QVMRPXJCEPUSQR-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K p110delta (unknown origin) using lipid substrate after 40 mins by kinase-Glo assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 415.45, ALogP 3.62, HBA 7, HBD 1, PSA 93.38, QED 0.53
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)CN(C)C(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C)C(=O)O
InChIKey: GRHVYJSEPXGXNX-DDNPPLFWSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1 receptor expressed in HEK293 cells assessed as increase in cAMP level after 5 hrs by CRE driven luciferase reporter gene assay
Measurement: EC50 = 0.115 nM (pChEMBL 9.9399995803833)
Descriptors: MW 3738.22