lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Cc2nc3ccccc3n2CCCCCO)cc1
InChIKey: JQDJXHHDGMRJFO-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of Hepatitis B virus core protein expressed in HBC cells derived from HEK293T cells assessed as reduction in HBcAg level incubated for 6 hrs by Nano-glo luciferase assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 324.42, ALogP 3.8, HBA 4, HBD 1, PSA 47.28, QED 0.64
Compound (SMILES): Cn1cc(C(=O)O)c2ccc(N3CC4(CC(OCc5c(-c6ccccc6OC(F)(F)F)noc5C5CC5)C4)C3)cc21
InChIKey: HTNUKJCYFMMMHU-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD using SRCI coactivator peptide by Alphascreen assay
Measurement: EC50 = 940.4 nM (pChEMBL 6.03000020980835)
Descriptors: MW 567.56, ALogP 6.49, HBA 7, HBD 1, PSA 89.96, QED 0.26
Compound (SMILES): CNC(=O)NCC(C)c1c2n(c3ccc(OC)cc13)CCc1ccccc1-2
InChIKey: KYCJMVOQUGSQKK-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity to human MT1 receptor assessed as inhibition constant
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 363.46, ALogP 3.91, HBA 3, HBD 2, PSA 55.29, QED 0.74
Compound (SMILES): COc1cccc(Nc2nccc(N3CCCn4nc(C#CC(C)(O)c5nccs5)cc43)n2)n1
InChIKey: WXOPUOQYHDIXDV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase
Measurement: IC50 = 4.43 nM (pChEMBL 8.350000381469727)
Descriptors: MW 474.55, ALogP 3.08, HBA 11, HBD 2, PSA 114.11, QED 0.42
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O
InChIKey: AHSGKBFCUVLHDJ-KZAUDZKBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential measured after 5 mins by two electrode voltage-clamp electrophysiology method
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 1731.01
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(OCc2ccccc2)cc1
InChIKey: PZYZRCSOQJXWLA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured for 10 mins by Ellman's method
Measurement: IC50 = 88430 nM (pChEMBL 4.050000190734863)
Descriptors: MW 400.52, ALogP 4.66, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): CCOC(=O)C[S+]([O-])c1ccc(C(=O)N2CCN(c3cccc(C)c3)[C@@H](C)C2)cc1[N+](=O)[O-]
InChIKey: SUAPNVRQFMEDTQ-PELDHITCSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 473.55, ALogP 2.92, HBA 7, HBD 0, PSA 116.05, QED 0.26
Compound (SMILES): N#Cc1cnn2c(NC3CC3)cc(Nc3cc(-n4cnnc4)ccc3F)nc12
InChIKey: VOIRMHHKTDBEBI-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of NLuc-fused CSNK2A2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 375.37, ALogP 2.64, HBA 9, HBD 2, PSA 108.75, QED 0.55
Compound (SMILES): CCC[C@@H](NC(=O)c1cccc(OCc2cccnc2)c1)C(=O)O
InChIKey: GGLWIFQUSKWUCW-MRXNPFEDSA-N
Target: Probable G-protein coupled receptor 132 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNW8
Assay: Agonist activity at human G2A expressed in CHO-K1 cells co-expressing human GNA11 assessed as accumulation of IP-1 incubated for 90 mins by HTRF based FRET assay
Measurement: EC50 = 40600 nM (pChEMBL 4.389999866485596)
Descriptors: MW 328.37, ALogP 2.64, HBA 4, HBD 2, PSA 88.52, QED 0.78
Compound (SMILES): COc1ccc(-c2nc3c4cc(-c5ccc(OC)cc5)oc4ccn3n2)cc1
InChIKey: YECGRAQTLVCPOP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 by discoverX kinome scan assay
Measurement: IC50 = 57960 nM (pChEMBL 4.239999771118164)
Descriptors: MW 371.4, ALogP 4.83, HBA 6, HBD 0, PSA 61.79, QED 0.45
Compound (SMILES): COc1ccc(-n2c(SCC(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)nc3ccccc3c2=O)cc1
InChIKey: LILKBHISWMICTA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 533.61, ALogP 5.67, HBA 7, HBD 2, PSA 101.9, QED 0.2
Compound (SMILES): COC[C@H](NC(=O)c1cc(Cc2n[nH]c(=O)c(C)c2C)ccc1F)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: GNEFRJKLKVPNLK-CSOSJAFVSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using Femto-ECL as substrate preincubated for 2.7 hrs followed by substrate addition by chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 624.56
Compound (SMILES): CC(C)Oc1cc2nc(C3CCOCC3)cn2cc1C(=O)Nc1cccc(C(F)F)n1
InChIKey: OGDQZVQHXVEVAF-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using biotinylated peptide (IRAK1 activation loop sequence 360-389) as substrate incubated for 2 hrs in presence of 1 mM ATP by mesoscale detection method
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 430.46, ALogP 4.6, HBA 6, HBD 1, PSA 77.75, QED 0.62
Compound (SMILES): CC(=O)Nc1cccc(CNc2nc(OC3CCN(C)CC3)nc3c(C(C)C)cnn23)c1N(C)C
InChIKey: JVJOVGZWOUPWTG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 480.62, ALogP 3.36, HBA 9, HBD 2, PSA 99.92, QED 0.51
Compound (SMILES): O=C1Nc2cccc([N+](=O)[O-])c2/C1=C/c1ccc2[nH]cnc2c1
InChIKey: RXNWJBDYQXYYQW-POHAHGRESA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of sQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 306.28, ALogP 2.96, HBA 4, HBD 2, PSA 100.92, QED 0.43
Compound (SMILES): O=C(/C=C/C=C/c1ccc2c(c1)OCO2)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: KXSVZFFAFCTTLS-REZHQCRGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured for 10 mins by Ellman's method
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 418.54, ALogP 4.4, HBA 4, HBD 1, PSA 50.8, QED 0.51
Compound (SMILES): CC(C)c1ccc(-c2nc(C(=O)NC(=N)N)c(N)nc2N(C)CCO)cc1
InChIKey: QCGYAVWQLAEHPC-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14940
Assay: Inhibition of human NHE5 transfected in chinese hamster PS120 cells measured after 9 mins by BCECF-AM staining based NH4Cl pre-pulse method
Measurement: IC50 = 69500 nM (pChEMBL 4.159999847412109)
Descriptors: MW 371.45, ALogP 0.9, HBA 7, HBD 5, PSA 154.24, QED 0.37
Compound (SMILES): CCC(C)(C)OC(=O)C[S+]([O-])c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)[C@H](C)C2)cc1[N+](=O)[O-]
InChIKey: OTUYXHWQHHJJDB-LPRSIBDSSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 536.05, ALogP 4.44, HBA 7, HBD 0, PSA 116.05, QED 0.21
Compound (SMILES): O=C(CSc1nnc(COc2ccc3ccccc3c2)o1)NCc1ccc(F)cc1
InChIKey: FPTSQAMAPLJDSK-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus H5N1 Neuraminidase H274Y mutant using MUNANA as substrate
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 423.47, ALogP 4.35, HBA 6, HBD 1, PSA 77.25, QED 0.42
Compound (SMILES): COc1cc2c(c(OC)c1)CNC(C1CCCCC1)C2
InChIKey: XPHSQPAWPLENIV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using KISGRLSPIMTEQ as substrate incubated for 30 mins in presence of ATP by UFLC-based fluorimetric analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 275.39, ALogP 3.3, HBA 3, HBD 1, PSA 30.49, QED 0.92
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCNC(C)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C
InChIKey: XELXCJSWGYTILK-MDAYSTJASA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to human ATAD2 BRD assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 38500 nM (pChEMBL 4.420000076293945)
Descriptors: MW 2559.98
Compound (SMILES): C=CC(=O)Nc1ccc(Cn2cnc3c(-c4ccccc4)ncnc32)cc1
InChIKey: SIDXAOMKSAWATD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) by ELISA
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 355.4, ALogP 3.67, HBA 5, HBD 1, PSA 72.7, QED 0.55
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)c4c5n(n(-c6cc(F)ccc6F)c4=O)CCCC5)cc3F)c2cc1OC
InChIKey: XUAWXCKJDFXVHP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 591.55, ALogP 5.4, HBA 9, HBD 1, PSA 109.5, QED 0.27
Compound (SMILES): O=C(Nc1ccc(C2NCCc3c2[nH]c2ccccc32)cc1)c1ccc(F)c(C(F)(F)F)c1
InChIKey: KYIMWIPDGWRUPW-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) by radiometric-based scintillation proximity assay
Measurement: IC50 = 66390 nM (pChEMBL 4.179999828338623)
Descriptors: MW 453.44, ALogP 5.81, HBA 2, HBD 3, PSA 56.92, QED 0.34
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(-c3csc(C(=O)NCc4ccc(F)c(Cl)c4)c3)n2)n(C)n1
InChIKey: PCICIUPQYGLQRB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) assessed as luminescence in presence of ATP incubated for 90 mins by ADP-Glo kinase assay
Measurement: IC50 = 4.33 nM (pChEMBL 8.359999656677246)
Descriptors: MW 491.38, ALogP 5.37, HBA 7, HBD 2, PSA 84.73, QED 0.38
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: NBLUIAKJGNXDTF-RPSZKARGSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) assessed as dissociation constant incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 2213 nM (pChEMBL 5.659999847412109)
Descriptors: MW 1034.09
Compound (SMILES): CCc1nnc(NC(=O)CSc2nc(-c3ccc(C)cc3)cc(-c3ccc(OC)cc3)c2C#N)o1
InChIKey: FXCWNFYZNXLSNU-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Inhibition of GST-tagged human FKBP51 expressed in Escherichia coli BL21 (DE3) using NH2-EDASRMEEVD-COOH peptide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Alpha Screen assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 485.57, ALogP 5.28, HBA 8, HBD 1, PSA 113.93, QED 0.34
Compound (SMILES): COc1cc2c(c(OC)c1)CN(C(=O)c1ccccc1)C(c1cc(OC)c(OC)c(OC)c1)C2
InChIKey: NTIZWSFZOPZHEX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using KISGRLSPIMTEQ as substrate incubated for 30 mins in presence of ATP by UFLC-based fluorimetric analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 463.53, ALogP 4.67, HBA 6, HBD 0, PSA 66.46, QED 0.51
Compound (SMILES): Cc1cc(OC(C)(C)C(=O)O)ccc1CN1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIKey: HRDDDQAXRQAEKP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in African green monkey COS-7 cells co-transfected with pGL4.35 and pBIND reporter gene plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.47, ALogP 4.58, HBA 4, HBD 1, PSA 53.01, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)/C(=C/c1[nH]c(C)cc1C)C(=O)N2
InChIKey: YCXMMBGMWCWFKN-SDQBBNPISA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by hotspot assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 298.34, ALogP 3.14, HBA 3, HBD 2, PSA 63.35, QED 0.86
Compound (SMILES): O=C(Nc1cccc(-n2cccc2)c1)N1CC=C(c2ncnc3[nH]cc(C4CC4)c23)CC1
InChIKey: RYYHCXZWRDDPPO-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 424.51, ALogP 4.95, HBA 4, HBD 2, PSA 78.84, QED 0.49
Compound (SMILES): N#Cc1ccc(C(=O)Nc2cnc3ccccc3c2N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: HQKHUSPXPNBFQV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using BTC as substrate incubated for 2 mins by Ellman's method
Measurement: IC50 = 7610 nM (pChEMBL 5.119999885559082)
Descriptors: MW 447.54, ALogP 4.68, HBA 5, HBD 1, PSA 72.26, QED 0.48
Compound (SMILES): COc1cc(Cl)ncc1NC(=O)C1(c2ncccc2C(C)C)CN(S(N)(=O)=O)C1
InChIKey: UMCDDCBQSMGGIN-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPAR1 in Tango EDG2-bla U2OS human cells assessed as LPA-induced beta-arrestin-2 recruitment pretreated with compound for 30 mins followed by LPA-induction and measured after 16 hrs by FRET assay
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 439.93, ALogP 1.66, HBA 6, HBD 2, PSA 127.51, QED 0.66
Compound (SMILES): Cl.Cl.Cl.O=C(CN1CCNCC1)NCC1(Cc2cccc3ccccc23)CCN(Cc2ccccc2)CC1
InChIKey: SEYYHHBJDFTYKT-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]NPVF from monoclonal human NPFF1 receptor expressed in CHO cells incubated for 1 hr by competitive radioligand binding assay
Measurement: Ki = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 470.66, ALogP 3.69, HBA 4, HBD 2, PSA 47.61, QED 0.53
Compound (SMILES): Cc1[nH]c2ncnc(Nc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c(F)c3)c2c1C
InChIKey: AWAIFKGHRCGAAO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2
Measurement: IC50 = 52.4 nM (pChEMBL 7.28000020980835)
Descriptors: MW 458.42, ALogP 6.12, HBA 4, HBD 4, PSA 94.73, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1CCN(Cc2ccco2)C1=O)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: QXKWOMXFWNDNIR-OLOOMHLZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full length N-terminal his6-tagged SARS-CoV-2 3CL protease using FAM-SAVLQ as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 490.56, ALogP 0.98, HBA 7, HBD 3, PSA 147.05, QED 0.37
Compound (SMILES): COc1cc(F)c([C@H]2CC(=O)NC[C@@H]2NC(=O)Nc2ccc(Cl)cc2)c(F)c1
InChIKey: RVKWNMIEOCBZOY-BBRMVZONSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) expressed in CHO cells by cAMP assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 409.82, ALogP 3.42, HBA 3, HBD 3, PSA 79.46, QED 0.72
Compound (SMILES): CC(C)Cn1cnc2sc3c(c2c1=O)CCNC3
InChIKey: YBDIQSQEMYBGRC-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 transfected in HEK239 cell membrane assessed as inhibition constant incubated for 120 mins in presence of haloperidol by microbeta scintillation counting analysis
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 263.37, ALogP 1.76, HBA 5, HBD 1, PSA 46.92, QED 0.9
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ccc2cnn(C(C)C)c2c1
InChIKey: FWANVBKKFZMEFM-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 (215 to 647 residues) using polyornithine/tyrosine (4:1) as substrate incubated for 5 mins in presence of ATP by micro beta plate reader analysis
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 523.65, ALogP 4.19, HBA 10, HBD 1, PSA 89.04, QED 0.32
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(C(=O)Nc3nnc(SCc4ccc(F)cc4Cl)s3)cc2)S1
InChIKey: GWWQAJAJRFQOPK-CHHVJCJISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using DiFMUP as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 506.99, ALogP 5.2, HBA 8, HBD 2, PSA 101.05, QED 0.27
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(cc2F)CCCc2nc(C4CC4)cn2-3)n1
InChIKey: SSCWVRGUXWHANK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 471.54, ALogP 4.86, HBA 7, HBD 1, PSA 90.52, QED 0.45
Compound (SMILES): CCC(=O)Nc1ccc(CNc2nc(NC(CO)CO)nc3c(C(C)C)cnn23)cc1
InChIKey: NPJXEUKGIZEGCB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 45.68 nM (pChEMBL 7.340000152587891)
Descriptors: MW 427.51, ALogP 1.97, HBA 9, HBD 5, PSA 136.7, QED 0.33
Compound (SMILES): CC(C)(Sc1nc(Nc2ccc(C3CC3)c3ccccc23)c2ccccc2n1)C(=O)O
InChIKey: ISBCFTPJLAIREZ-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293T cells using 14C- uric acid assessed as uric acid absorption by measuring intracellular liquid radiation value by liquid scintillation counting analysis
Measurement: IC50 = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 429.55, ALogP 6.36, HBA 5, HBD 2, PSA 75.11, QED 0.27
Compound (SMILES): COCCCNC(=O)c1ccc(Cn2c(SCC3CCCCC3)nc3ccncc32)cc1
InChIKey: LTXWWIVWBSTMRY-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of LRR domain of NLRP3 inflammasome in LPS/ATP-induced human THP-1 cells assessed as inhibition of IL-1beta level pretreated for 24 hrs followed by stimulated with LPS for 3 hrs and ATP for 1 hr by ELISA relative to control
Measurement: IC50 = 11460 nM (pChEMBL 4.940000057220459)
Descriptors: MW 452.62, ALogP 4.92, HBA 6, HBD 1, PSA 69.04, QED 0.35
Compound (SMILES): CCCCn1cc(C#N)c2cc(-c3cc(C(=O)O)no3)ccc21
InChIKey: AYGBORXYWBWJDT-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase using xanthine as substrate by measuring uric acid formation measured 30 secs interval for 5 mins by spectrophotometry analysis
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 309.32, ALogP 3.67, HBA 5, HBD 1, PSA 92.05, QED 0.78
Compound (SMILES): COCCCNC(=O)c1ccc(Cn2c(SCc3ccc(C#N)cc3)nc3ccncc32)cc1
InChIKey: KQANDEQTDJNQAP-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of LRR domain of NLRP3 inflammasome in LPS/ATP-induced human THP-1 cells assessed as inhibition of IL-1beta level pretreated for 24 hrs followed by stimulated with LPS for 3 hrs and ATP for 1 hr by ELISA relative to control
Measurement: IC50 = 24340 nM (pChEMBL 4.610000133514404)
Descriptors: MW 471.59, ALogP 4.41, HBA 7, HBD 1, PSA 92.83, QED 0.27
Compound (SMILES): Cc1ccc(S(C)(=O)=O)cc1Nc1cc2c(cn1)n(C)c(=O)n2C1CCCC1
InChIKey: SZJQPMPJULBZRG-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 = 7.54 nM (pChEMBL 8.119999885559082)
Descriptors: MW 400.5, ALogP 3.31, HBA 7, HBD 1, PSA 85.99, QED 0.73
Compound (SMILES): Cc1nn(C(C)c2cnn(Cc3ccccc3)c(=O)c2C2CCCC2)c2ncnc(N)c12
InChIKey: QSLXGJIKQCTSBV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 429.53, ALogP 3.59, HBA 8, HBD 1, PSA 104.51, QED 0.52
Compound (SMILES): O=C(CCCCCCN1C(=O)C/C(=C\c2ccc(C(F)(F)F)cc2)C1=O)NO
InChIKey: RWVYOOGEJQIBOP-SDNWHVSQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 incubated for 10 mins followed by fluorogenic substrate addition by fluorescence based analysis
Measurement: IC50 = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 398.38, ALogP 3.3, HBA 4, HBD 2, PSA 86.71, QED 0.23
Compound (SMILES): NC(N)=NC(=O)c1cc(Cl)c(N)nc1N
InChIKey: HHGYVSLVQYZJDH-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human Platelet assessed as reduction in 22Na+ uptake
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 228.64, ALogP -0.69, HBA 4, HBD 4, PSA 146.4, QED 0.37
Compound (SMILES): CC(C)Cc1cc(-c2cccc(C(=O)Cn3ccnc3C(C)(C)C)c2)c(S(=O)(=O)Nc2ncc(C(F)(F)F)cn2)s1
InChIKey: FMIBRQIDPZDOEQ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I][Sar1 Ile8]-angiotensin II binding to human AT2R expressed in HEK293 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 605.71, ALogP 6.6, HBA 8, HBD 1, PSA 106.84, QED 0.22
Compound (SMILES): c1ccc([C@H]2CC[C@H](N3CCN(Cc4ccccn4)CC3)CC2)cc1
InChIKey: VJFHPQIITGJXST-AQYVVDRMSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 (1 to 725 residues) by FLIPR analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 335.5, ALogP 3.93, HBA 3, HBD 0, PSA 19.37, QED 0.84
Compound (SMILES): C=CCOC(=O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C1CCCCC1)[C@@H](C)O)C(N)=O
InChIKey: OESLNNAWBJAPKY-WSQJATAQSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of full length recombinant Plasmodium falciparum SUB1 using Dabsyl-KLVSADNIDIS-EDANS as substrate measured every 2 mins for 1 hr by FRET assay
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 753.81, ALogP -3.05, HBA 12, HBD 9, PSA 318.59, QED 0.03
Compound (SMILES): C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@]12C=CCC(C)(C)[C@H]1[C@H](O)[C@@]3(OCCC(=O)N(CCC)CCC)OC2
InChIKey: AAPCSONFIQQQAG-RLGMCJNNSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS/ATP-induced C57BL/6 mouse BMDMs assessed as reduction in IL-1beta secretion preincubated with LPS for 4 hrs followed by compound addition for 30 mins and further stimulated with ATP for 30 mins by ELISA
Measurement: IC50 = 178.2 nM (pChEMBL 6.75)
Descriptors: MW 501.66, ALogP 3.24, HBA 6, HBD 2, PSA 96.3, QED 0.39
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](n2c(-c3ccccc3)cs/c2=N\N=C\c2cc(=O)oc3ccc(OCC(C)C)cc23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: LVVDGEBSLLMNFJ-YNDZYHOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 749.8, ALogP 4.55, HBA 16, HBD 0, PSA 183.52, QED 0.06
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c1
InChIKey: HKQXTORGXDGFIQ-UHFFFAOYSA-N
Target: Cereblon/Casein kinase I alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P48729
Assay: Binding affinity to Halo-tagged CRBN (unknown origin)/HiBiT-tagged CK1alpha in HEK293 cells transfected with LgBiT expression vector assessed as ternary complex formation preincubated with MG132 for 30 mins followed by compound addition and measured after 2 hrs by NanoBRET assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 377.4, ALogP 2.01, HBA 4, HBD 2, PSA 95.58, QED 0.8
Compound (SMILES): Cl.Fc1ccc([C@@H]2C[C@H]2NCc2ccc(-c3ccccc3)s2)cc1F
InChIKey: RKNFSXSPYDWASH-ZKKBRJJYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 assessed as fluorescent intensity using Bio-H3Kme1 as substrate measured after 1 hr by HTRF assay
Measurement: IC50 = 30.22 nM (pChEMBL 7.519999980926514)
Descriptors: MW 341.43, ALogP 5.34, HBA 2, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1)n2C1CCN(CC(=O)Nc2ccc(-c3ccc(CNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)cc2)CC1
InChIKey: MMCZSKQTXTVBOR-XTCXTYGJSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to CBP BD (unknown origin) incubated for 2.5 hrs by Alphascreen assay
Measurement: IC50 = 2539 nM (pChEMBL 5.590000152587891)
Descriptors: MW 1000.08
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCc1ccc(CNC(=O)/C=C/c3cccnc3)cc1)c1nnc(C)n1-2
InChIKey: YXHSJKJXDFMOJU-MEQIQYKBSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 650.21, ALogP 6.23, HBA 8, HBD 2, PSA 114.16, QED 0.18
Compound (SMILES): C[C@@H](c1cnn(C(C)(C)C)c(=O)c1Cl)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: AYKQXBORIBUYFH-JTQLQIEISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 457.9, ALogP 3.49, HBA 9, HBD 2, PSA 124.74, QED 0.48
Compound (SMILES): Cc1noc2c1C(=O)c1oc(C(=O)Nc3ccc(N4CCN(C)CC4)cc3)c(C)c1C2=O
InChIKey: AYJMCMWAQSFFIA-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of leukemia inhibitory factor-induced STAT3 transcriptional activity in human HeLa cells expressing 4SIE pretreated for 1 hr followed by LIF stimulation and measured after 4 hrs by firefly luciferase assay
Measurement: IC50 = 133.5 nM (pChEMBL 6.880000114440918)
Descriptors: MW 434.45, ALogP 2.66, HBA 8, HBD 1, PSA 108.89, QED 0.52
Compound (SMILES): C[C@@H](COCCC(=O)N1CCN(c2cnc(C(=O)NO)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: BBLXCPDKVSEZAC-LBPRGKRZSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of N-terminal FLAG tagged human PARP7 (400 to 657 residues) preincubated for 10 mins followed by PARP substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 514.47, ALogP 0.25, HBA 10, HBD 4, PSA 165.67, QED 0.21
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(OCc3cn(CCCCNC(=O)Oc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)cc2)CC[C@H](Cc2ccccc2)NC1=O
InChIKey: ZBBYOERXFYPZCQ-HFKWXSIISA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 77.1 nM (pChEMBL 7.110000133514404)
Descriptors: MW 1028.18
Compound (SMILES): COc1cccc(CCNCC(O)c2ccc(O)c3c2OCC(=O)N3)c1.Cl
InChIKey: DNPRTQGKHSNXDR-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoceptor expressed in HEK293 cells assessed as induction of accumulation of cAMP by HTRF assay
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 358.39, ALogP 1.6, HBA 6, HBD 4, PSA 100.05, QED 0.44
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1cc2c(cn1)[nH]c1ccccc12)C(=O)NCc1ccccc1
InChIKey: OMNPZEKDRDIEOQ-NRFANRHFSA-N
Target: Protein-arginine deiminase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2J8
Assay: Inhibition of PAD2 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 491, ALogP 3.72, HBA 4, HBD 5, PSA 122.76, QED 0.1
Compound (SMILES): CNC(=O)c1ccc(-n2cc(CN[C@@H]3C[C@H]3c3ccc(F)c(F)c3)nn2)cc1.Cl
InChIKey: PJTWYGQOYMJQMM-ZKKBRJJYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 assessed as fluorescent intensity using Bio-H3Kme1 as substrate measured after 1 hr by HTRF assay
Measurement: IC50 = 17.33 nM (pChEMBL 7.760000228881836)
Descriptors: MW 383.4, ALogP 2.55, HBA 5, HBD 2, PSA 71.84, QED 0.69
Compound (SMILES): CC1(C)[C@@H]2[C@H]1CN(C(=O)COc1ccc(OC(F)(F)F)cc1)[C@H]2C(=O)N[C@@H](C=O)C[C@H]1CCNC1=O
InChIKey: RBWMYPKAPIYTJQ-DUSFAAKNSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLp using fluorescent substrate by FRET assay
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 511.5, ALogP 1.66, HBA 6, HBD 2, PSA 114.04, QED 0.49
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=S)Nc3ccc(S(N)(=O)=O)cc3)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O
InChIKey: MUPGSGHFTKRBQV-PDOICOKGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 (alpha) catalytic activity assessed as inhibition constant by CO2 hydration - stopped-flow kinetic assay
Measurement: Ki = 412.8 nM (pChEMBL 6.380000114440918)
Descriptors: MW 579.68, ALogP 0.7, HBA 8, HBD 6, PSA 191.16, QED 0.2
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCNCc1ccc(-c2cccc(-c3ccccc3)c2C)nc1OC
InChIKey: FRCYUJLTCPHQMY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (cytoplasmic domain from 669 to 1210) (unknown origin) using Tk-peptide substrate pretreated for 10 mins followed by substrate addition incubated for 20 mins by homogeneous time-resolved fluorescence (HTRF) assay
Measurement: IC50 = 99.9 nM (pChEMBL 7)
Descriptors: MW 692.24, ALogP 9.56, HBA 8, HBD 2, PSA 90.42, QED 0.1
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OC)CCCOc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: QHMFNMDDSNZWBA-UHFFFAOYSA-M
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 HAT (unknown origin) using 3H-acetyl-CoA as substrate assessed as H3 peptide acetylation preincubated with compound for 15 mins followed by substrate addition and measured after 30 mins by microbeta scintillation counter analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 366.39, ALogP 3.32, HBA 5, HBD 0, PSA 50.03, QED 0.65
Compound (SMILES): C=CS(=O)(=O)Nc1ccc(CN2C(=O)N(c3cc(OC)cc(OC)c3)Cc3cnc(Nc4c(C)cccc4NS(=O)(=O)C=C)nc32)cc1
InChIKey: HZRLTTCMJQAZDB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4 (445 to 753 residues) using preincubated for 30 mins followed by ATP plus poly (4:1 glu, tyr) addition and measured after 30 mins by ADP-Glo reagent based plate reader analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 691.79, ALogP 5.46, HBA 10, HBD 3, PSA 172.16, QED 0.16
Compound (SMILES): C[C@H](CCc1nnn(C)n1)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)C3CC[C@]12C
InChIKey: JOMCJFLISYXJBY-WGOHMGPJSA-N
Target: Nuclear hormone receptor isoform A (SINGLE PROTEIN), Strongyloides stercoralis
UniProt: A0A0K0EQJ4
Assay: Antagonist activity at GST-tagged Strongyloides stercoralis DAF-12 LBD incubated for 0.5 hrs in presence of biotinylated SRC1 and SRC2 by Alphascreen assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 410.61, ALogP 4.93, HBA 5, HBD 0, PSA 60.67, QED 0.66
Compound (SMILES): O=C(N[C@H](CCc1ccccc1)C(=O)O)c1cccc(OCc2cccnc2)c1
InChIKey: ODRFIMKPHNRVES-OAQYLSRUSA-N
Target: Probable G-protein coupled receptor 132 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNW8
Assay: Agonist activity at human G2A expressed in CHO-K1 cells co-expressing human GNA11 assessed as accumulation of IP-1 incubated for 90 mins by HTRF based FRET assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 390.44, ALogP 3.48, HBA 4, HBD 2, PSA 88.52, QED 0.58
Compound (SMILES): COc1cc(CO)ccc1Cn1cnc2nc(N)nc(NCc3ccccc3)c21
InChIKey: ABQDQUQGOJNMOR-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-blue TLR cells measured for 18 to 19 hrs by SEAP reporter gene based assay
Measurement: EC50 = 2803 nM (pChEMBL 5.550000190734863)
Descriptors: MW 390.45, ALogP 2.57, HBA 8, HBD 3, PSA 111.11, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: ATXBWTLLRQPRTF-FRDNHCSESA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using Femto-ECL as substrate preincubated for 2.7 hrs followed by substrate addition by chemiluminescence assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 692.64
Compound (SMILES): CCCCS(=O)(=O)Cc1nc2c(nc1CS(=O)(=O)CCCC)C(=O)c1ccccc1C2=O
InChIKey: PJEIHIFGHJVNGO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: Inhibition of USP2 (unknown origin) using Di-Ub IQF K48-4 as substrate preincubated for 10 mins followed by substrate addition by high-throughput assay
Measurement: IC50 < 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 478.59, ALogP 2.68, HBA 8, HBD 0, PSA 128.2, QED 0.43
Compound (SMILES): CC(C)Oc1ccc(-c2ccc(N(CCOC(F)F)C(=O)[C@@H]3C[C@H]3c3ccncn3)c3c2cnn3C)cc1
InChIKey: BZJPCUQQPJJBTP-FGZHOGPDSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at human GPR88 transfected in HEK293 cells incubated for 10 mins by Gi1 BRET assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 521.57, ALogP 5.19, HBA 7, HBD 0, PSA 82.37, QED 0.29
Compound (SMILES): Cc1cc(O)ccc1Nc1cc2c(cn1)n(C)c(=O)n2C1CCCC1
InChIKey: NXVVYRYBOAFGHA-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 = 7.27 nM (pChEMBL 8.140000343322754)
Descriptors: MW 338.41, ALogP 3.61, HBA 6, HBD 2, PSA 72.08, QED 0.72
Compound (SMILES): CCC(=O)Nc1ccc(CNc2nc(NC3CCN(C)CC3)nc3c(C(C)C)cnn23)cc1
InChIKey: RULLFMXSDPINFN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 450.59, ALogP 3.71, HBA 8, HBD 3, PSA 99.48, QED 0.48
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(C(=O)NNC(=O)OC(C)(C)C)cc1
InChIKey: QFSHKRVDUDJLMO-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells assessed as increase in inducible SEAP level incubated for overnight by QUANTI-Blue reagent based assay
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 488.59, ALogP 4.73, HBA 7, HBD 3, PSA 124.16, QED 0.34
Compound (SMILES): COc1ccc(Cc2nc3ccccc3n2CCCBr)cc1
InChIKey: ZYEYPHISKSPHCF-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of Hepatitis B virus core protein expressed in HBC cells derived from HEK293T cells assessed as reduction in HBcAg level incubated for 6 hrs by Nano-glo luciferase assay
Measurement: IC50 = 7850 nM (pChEMBL 5.110000133514404)
Descriptors: MW 359.27, ALogP 4.42, HBA 3, HBD 0, PSA 27.05, QED 0.61
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc(Cl)c(-c3cnn(C4CCOCC4)c3)n2)CC1
InChIKey: UNMIAKOXZHWRSV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of N-terminal GST-tagged full-length human CDK2(1 to 298 residues) /FLAG-tagged human Cyclin E1 (1 to 410 residues) expressed in baculovirus-infected Sf21 cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 440.96, ALogP 2.18, HBA 8, HBD 1, PSA 102.24, QED 0.76
Compound (SMILES): Cl.O=C1COc2c(C(O)CNCCCc3ccc(C(F)(F)F)cc3)ccc(O)c2N1
InChIKey: ABFUHKYWWRZWNQ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoceptor expressed in HEK293 cells assessed as induction of accumulation of cAMP by HTRF assay
Measurement: EC50 = 1.202 nM (pChEMBL 8.920000076293945)
Descriptors: MW 410.39, ALogP 3, HBA 5, HBD 4, PSA 90.82, QED 0.42
Compound (SMILES): Clc1ccc(Sc2nc3ccccc3c3[nH]c(C4CCCCC4)nc23)cc1Cl
InChIKey: NJTDKCQCTGTMOE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 0.1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 428.39, ALogP 7.62, HBA 3, HBD 1, PSA 41.57, QED 0.36
Compound (SMILES): O=C(N/N=C/c1ccccc1)c1ccc(OCc2cn(Cc3ccccc3)nn2)cc1
InChIKey: UCSIECUDYIABLW-MFKUBSTISA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using p-nitrophenyl-alpha-D-glucopyranoside as substrate
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 411.47, ALogP 3.67, HBA 6, HBD 1, PSA 81.4, QED 0.35
Compound (SMILES): COc1cc(OC(=O)c2cccc(-c3ccccc3)c2C)ccc1CNC(CO)(CO)CO
InChIKey: MFKRHMOEHVRUQL-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 72.42 nM (pChEMBL 7.139999866485596)
Descriptors: MW 451.52, ALogP 2.7, HBA 7, HBD 4, PSA 108.25, QED 0.28
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)COc1ccc(Cl)cc1)N(C#N)Cc1ccc(Cl)cc1
InChIKey: USXSSBMRPNKBOA-DEOSSOPVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate preincubated for 5 mins followed by enzyme addition and measured after 60 mins by fluorometric assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 511.41, ALogP 4.46, HBA 5, HBD 1, PSA 85.67, QED 0.25
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)Nc3ccc(S(N)(=O)=O)cc3Cl)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: WUEVIWNEEFXDQP-PDOICOKGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 (alpha) catalytic activity assessed as inhibition constant by CO2 hydration - stopped-flow kinetic assay
Measurement: Ki = 562.1 nM (pChEMBL 6.25)
Descriptors: MW 582.06, ALogP 1.48, HBA 7, HBD 5, PSA 188, QED 0.3
Compound (SMILES): NC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)Cc1cnco1
InChIKey: DLVPSJMPXZPZEK-FCEUIQTBSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd > 57500 nM (pChEMBL 4.239999771118164)
Descriptors: MW 462.51, ALogP 1.06, HBA 6, HBD 3, PSA 138.76, QED 0.46
Compound (SMILES): COc1ccccc1NC(=O)N(Cc1ccco1)Cc1ccccc1OS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIKey: GRWQUNUXEGFIEI-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at CDCA-activated FXR-LBD (unknown origin) assessed as antagonistic rate by TR-FRET FXR coactivator assay relative to control
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 549.61, ALogP 5.25, HBA 7, HBD 2, PSA 127.18, QED 0.26
Compound (SMILES): CCS(=O)(=O)c1ccc(N2CC(CN3CCC(n4cc(-c5ccc(F)cc5)c5c(N)ncnc54)CC3)C2)cc1
InChIKey: UOBAUSQATQTFAH-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 548.69, ALogP 4.39, HBA 8, HBD 1, PSA 97.35, QED 0.37
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4[nH]nc(-c5ccc6c(c5)OCCO6)c4c3)cc2)CC1
InChIKey: JNCFZEVZRYWROV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) preincubated for 10 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 13.29 nM (pChEMBL 7.880000114440918)
Descriptors: MW 427.51, ALogP 3.81, HBA 6, HBD 1, PSA 66.51, QED 0.54
Compound (SMILES): CC(C)(C)C1CC2(C1)NC(=O)N(c1cncc3ccccc13)C2=O
InChIKey: MFAGBOFQNNFTHG-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease assessed as hydrolysis of quenched fluorogenic substrate
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 323.4, ALogP 3.49, HBA 3, HBD 1, PSA 62.3, QED 0.82
Compound (SMILES): O=C(NCCCOc1cccc([C@](O)(C(=O)OCC2CCN(Cc3ccccc3)CC2)c2ccccc2)c1)c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
InChIKey: DGTRJTZMXLDJAT-JUFRVMORSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of Scopolamine methyl chloride,[N-methyl-3H] from human muscarinic M3 receptor assessed as inhibition constant incubated for 2 hrs by Microbeta scintillation counter
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 824.98, ALogP 5.95, HBA 10, HBD 6, PSA 173.45, QED 0.04
Compound (SMILES): CC[C@@H](CO)Nc1nc(NCc2ccc(NC(=O)C3CCOCC3)cc2)n2ncc(C(C)C)c2n1
InChIKey: ZWWTZNLYKPWLQS-IBGZPJMESA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 15.05 nM (pChEMBL 7.820000171661377)
Descriptors: MW 481.6, ALogP 3.41, HBA 9, HBD 4, PSA 125.7, QED 0.35
Compound (SMILES): Cc1ccccc1NC(=O)c1c[nH]c2cc(C(F)(F)F)ccc2c1=O
InChIKey: UWGZOPXHQHBCIO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14694
Assay: Inhibition of human USP10 deubiquitinase activity using Ubiquitin 7-amino-4-carbamoylmethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorometric assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.31, ALogP 4.11, HBA 2, HBD 2, PSA 61.96, QED 0.73
Compound (SMILES): O=C(NCCCOc1cccc([C@](O)(C(=O)OCC2CCN(C3CCC3)CC2)c2ccccc2)c1)c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
InChIKey: HUDVPJKSUCDACK-UYKAELIGSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of Scopolamine methyl chloride,[N-methyl-3H] from human muscarinic M3 receptor assessed as inhibition constant incubated for 2 hrs by Microbeta scintillation counter
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 788.94, ALogP 5.3, HBA 10, HBD 6, PSA 173.45, QED 0.05
Compound (SMILES): O=P(O)(Oc1cc2ccccc2cc1-c1ccccc1)Oc1cc2ccccc2cc1-c1ccccc1
InChIKey: IFJJHMXSUMGACF-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU-induced calcium response
Measurement: IC50 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 502.51, ALogP 8.89, HBA 3, HBD 1, PSA 55.76, QED 0.23
Compound (SMILES): Cc1ccc(-c2nc(C(=O)N[C@@H](CCCNC(=N)CCl)C(=O)NCc3ccccc3)cc3c2[nH]c2ccccc23)cc1
InChIKey: KZUGVCMKFKXKJX-MHZLTWQESA-N
Target: Protein-arginine deiminase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2J8
Assay: Inhibition of PAD2 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 581.12, ALogP 5.69, HBA 4, HBD 5, PSA 122.76, QED 0.06