lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1ccccc1/C=C/c1ccccc1
InChIKey: JBICFNBLMNOMNL-ZHACJKMWSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: Q60644
Assay: Agonist activity at mouse LXRbeta expressed in HEK293 cells co-expressing CMX-beta-galactosidase incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 463.15, ALogP 7.27, HBA 2, HBD 0, PSA 37.38, QED 0.18
Compound (SMILES): Clc1ccc(CCN2CCN(c3ccccc3-c3ccccc3)CC2)cc1Cl
InChIKey: MTJKUJXJFAFMQG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from recombinant human 5-HT1A receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 411.38, ALogP 6.03, HBA 2, HBD 0, PSA 6.48, QED 0.51
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccccn1)N(C(=O)CCl)c1cccc(F)c1
InChIKey: HHYJEFITGKRTJS-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of human recombinant GSTO1-1 incubated for 30 mins by fluorescence polarization based gel-based competitive ABPP assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 403.89, ALogP 3.98, HBA 3, HBD 1, PSA 62.3, QED 0.74
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\[C@H](C)/C=C\CCCC(=O)N[C@H](C)CO
InChIKey: SKCZBQSPGJHKOX-OCJZLHTRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cell membranes in absence of FAAH inhibitor PMSF by radioligand binding assay
Measurement: Ki = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 375.6, ALogP 5.88, HBA 2, HBD 2, PSA 49.33, QED 0.26
Compound (SMILES): c1ccc2c(NCCCCCC[Se][Se]CCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: BOTNTWZLTLBAIF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Non-competitive inhibition of electric eel AChE assessed as enzyme-substrate-inhibitor complex using p-nitrophenyl acetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 720.77
Compound (SMILES): CNC(=O)c1cncc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)c1
InChIKey: XHVPXAXIOGEDCH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonistic activity at human 5-HT1A receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.49, ALogP 3.76, HBA 6, HBD 1, PSA 80.49, QED 0.55
Compound (SMILES): CCc1c(C)c(C(=O)NCc2ccccc2OCC(C)C)n(C)c1Cl
InChIKey: VUSQFZQVUHQGGJ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant human Cav3.3 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 362.9, ALogP 4.51, HBA 3, HBD 1, PSA 43.26, QED 0.79
Compound (SMILES): COc1ccc(Cn2cc(C(=O)NCCCCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)c(=O)c3ccccc32)cc1
InChIKey: ZGACJRITTJMLJD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human M1 mAChR expressed in CHO cells assessed as inhibition of oxotremorine M-stimulated calcium influx preincubated for 10 mins followed by oxotremorine M addition by Fluo-4 NW dye based fluorescence assay
Measurement: IC50 = 5350 nM (pChEMBL 5.269999980926514)
Descriptors: MW 637.22, ALogP 7.93, HBA 6, HBD 2, PSA 85.25, QED 0.13
Compound (SMILES): CCCc1nc(C)c2c(=O)[nH]c(-c3cc(Cc4ccc(C(=O)NO)cc4)ccc3OCC)nn12
InChIKey: OHUQSMQMNUAQHM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human recombinant N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 461.52, ALogP 3.45, HBA 7, HBD 3, PSA 121.61, QED 0.27
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N(C)C2CCN(S(C)(=O)=O)CC2)n1
InChIKey: SCCBWYVZTGKRBL-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human PI3K p110delta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 552.61, ALogP 1.85, HBA 11, HBD 0, PSA 118.81, QED 0.43
Compound (SMILES): CCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2ccc(CN(C)C)c(C(F)(F)F)c2)c(F)c1
InChIKey: KHAIGKZESPRVDY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET phosphorylation in human TT cells after 2 hrs by ELISA
Measurement: IC50 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 491.49, ALogP 4.84, HBA 4, HBD 2, PSA 74.43, QED 0.44
Compound (SMILES): CC(C)c1ccc(Cc2nnc(-c3ccn(Cc4ccc(F)c(F)c4)n3)[nH]2)cc1
InChIKey: NTXMDWIHQBXDSP-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant Cav3.1 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 393.44, ALogP 4.71, HBA 4, HBD 1, PSA 59.39, QED 0.52
Compound (SMILES): Cl.O=C(O)CCN1CCC2(CC1)COc1cc(OCc3ccccc3)ccc12
InChIKey: RIHFHHINQBTKCB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at human S1P5 receptor expressed in CHO cells assessed as increase in calcium flux by aequorin-derived luminescence assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 367.45, ALogP 3.47, HBA 4, HBD 1, PSA 59, QED 0.85
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3CC(=O)NS(C)(=O)=O)cc2)cc1
InChIKey: WTZGAELXZHNOTN-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP-12 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate addition measured every 10 secs for 15 mins by fluorometric assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 459.55, ALogP 2.81, HBA 6, HBD 1, PSA 106.61, QED 0.58
Compound (SMILES): Cc1cc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)n(C)n1
InChIKey: NBZFRTJWEIHFPF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Binding affinity to ERK1 (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 550.55, ALogP 5.42, HBA 7, HBD 2, PSA 108.28, QED 0.34
Compound (SMILES): CCCCNc1nc(N)nc2cccc(C(=O)NCc3ccccc3)c12
InChIKey: NCTWOUCSFCSFJN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.44, ALogP 3.35, HBA 5, HBD 3, PSA 92.93, QED 0.57
Compound (SMILES): Cc1ccc(NC(=[Se])NCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: GCMCSVGUGUDELR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Competitive inhibition of electric eel AChE assessed as enzyme-inhibitor complex using p-nitrophenyl acetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 493.56
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H]1Cc2ccc(O)c(c2)CC=CCCCCCCC(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: PJDKVHXZLHUPET-QUSBNXTPSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at GFP10/beta-arrestin1-Rluc2 fused human NTS1 expressed in CHO-K1 cell membranes assessed as beta-arrestin1 recruitment after 20 mins by BRET assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 783.02, ALogP 3.62, HBA 8, HBD 7, PSA 220.26, QED 0.11
Compound (SMILES): C[C@H](Oc1cccc(Cl)c1Cl)C(=O)Nc1ccc2oc(-c3ccc(C(=O)O)cc3)nc2c1
InChIKey: ZYCYIWWMQMEHKE-LBPRGKRZSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WKI7
Assay: Inhibition of Mycobacterium tuberculosis IMPDH2 Y487C mutant using IMP as substrate by spectrophotometric method
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 471.3, ALogP 5.91, HBA 5, HBD 2, PSA 101.66, QED 0.36
Compound (SMILES): C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc(C#N)cc1Br)c1cnc(C2CC2)nc1
InChIKey: LQEPRVHNDMBUPF-GTNSWQLSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor (unknown origin) expressed in human ChaGoK1 cells assessed as inhibition of PMA-stimulated gene expression incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 465.3, ALogP 4.27, HBA 5, HBD 1, PSA 87.9, QED 0.66
Compound (SMILES): C=CC(=O)N1CC[C@H](Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)c3ncn(C(C)C)c3n2)C1
InChIKey: GSLCJCBURXKYPH-FQEVSTJZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin)
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 489.63, ALogP 3.1, HBA 9, HBD 2, PSA 94.45, QED 0.49
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: GJJYDKIRDHZBBF-JXUPBUBRSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Binding affinity to biotinylated-KDM4A (unknown origin) at 300 nM by bio-layer interferometric method
Measurement: Kd = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 1503.84
Compound (SMILES): CS(=O)(=O)c1ccc(Cl)cc1CNCCOc1cc(F)ccc1Cl.Cl
InChIKey: CZCRIDDUBWHIFK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1D-adrenoreceptor expressed in CHOK1 cell membranes after 60 mins by TopCount liquid scintillation counting method
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 392.28, ALogP 3.7, HBA 4, HBD 1, PSA 55.4, QED 0.73
Compound (SMILES): COCCN1CCc2nc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)ccc2C1
InChIKey: ROMAHJZEHBXJSU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in 96-well compound plate, DMSO was used to dilute the compound to an initial concentration of 100x, then this concentration was used as the first concentration, 3-fold diluted to make 10 serial concentrations; 1 μL each serial dilution was then added to 19 μL 1x reaction buffer to prepare 5x compound for use; 2 μL 5x compound was transferred from 96-well plate to 384-well plate; compound-free control well was added with 2 μL the following liquid: 1x reaction buffer with the addition of 1 μL DMSO; 2 μL 250 mM EDTA was added to the Min control well.2.1x reaction buffer was used to formulate the kinase, substrate and ATP into a 2.5xenzyme/substrate mixture and 2.5xATP solution respectively. In the experiment, the final concentration of CDK4/CycD3 kinase is 0.76 ng/μL, the final concentration of ATP is 8 μM; the final concentration of CDK6/CycD3 kinase is 0.5 ng/μL, the final concentration of ATP is 50M; the final concentration of CDK2/CycA2 kinase is 0.86 ng/μL, the final concentration of ATP is 1 μM; the final concentration of CDK2/CycE1 kinase is 1.016 ng/μL, the final concentration of ATP is 20M; 2.5xenzyme/substrate mixture was added to a 384-well plate, incubated at room temperature for 5 minutes; then added with 2.5xATP solution, reacted at room temperature for 30 minutes.3. LANCE Detection Buffer was used, 1xto prepare 2xLANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) for use. After the enzymatic reaction was continued for 30 minutes, 10 mM EDTA was added to 384-well plate and the mixture was reacted at room temperature for 5 minutes. Then LANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) was added, reacted at room temperature for 1 hour.4. The 384-well plate was placed in HERAEUS Multifuge X1R centrifuge, centrifuged at 2000 rpm for 2 minutes; data were measured on EnVision, 337 nM wavelength laser was used as the excitation light, test at RFU665 nM and RFU615 nM, and RFU665 nM/RFU615 nM x10000 was used as the final data for analysis.
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 493.56, ALogP 4.8, HBA 8, HBD 1, PSA 80.99, QED 0.4
Compound (SMILES): CN(C)c1ccc(CC(=O)Nc2ccn(Cc3ccc(N4CCCC4=O)cc3)n2)cc1
InChIKey: ZNJXWHLHXANHJR-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant Cav3.1 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 417.51, ALogP 3.31, HBA 5, HBD 1, PSA 70.47, QED 0.64
Compound (SMILES): CN1CCN(c2ccc3nc(-c4c(N)c5sccc5[nH]c4=O)[nH]c3c2)CC1
InChIKey: QVLFEWNYZXVCHO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 380.48, ALogP 2.47, HBA 6, HBD 3, PSA 94.04, QED 0.5
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(OCC(=O)NCc4ccccc4)cc3)[nH]c2c1=O
InChIKey: YQNDSSWLPSRYLJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membranes after 30 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 433.47, ALogP 2.19, HBA 6, HBD 3, PSA 121.87, QED 0.39
Compound (SMILES): CCN1CCN(c2ccc(-c3nn(CC4CCCC4)c4nc(NC)ncc34)cn2)CC1
InChIKey: CXNXNSYZZDJASK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of wild-type human partial length MTOR (L1382 to W2549 residues) expressed in mammalian expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.57, ALogP 3.26, HBA 8, HBD 1, PSA 75, QED 0.66
Compound (SMILES): O=C(NNC(=O)c1csc(-c2ccc(Cl)cc2Cl)n1)c1ccccn1
InChIKey: BMBIKZHGTPMMMM-UHFFFAOYSA-N
Target: Interleukin-1 receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14778
Assay: Inhibition of IL1R in TLR null HEK-blue cells assessed as decrease in IL-1beta-stimulated NF-kappaB activation-mediated SEAP production after 24 hrs by Quanti-blue-based assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 393.25, ALogP 3.59, HBA 5, HBD 2, PSA 83.98, QED 0.67
Compound (SMILES): O=C(Nc1c(-c2cccs2)nc2c(Br)cc(Br)cn12)c1ccc(OCCCCF)cc1
InChIKey: IMXMASNCRRZFJZ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-2/delta (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18506
Assay: Displacement of [3H]EBOB from rat GABA-A receptor alpha6beta2delta expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 567.28, ALogP 6.97, HBA 5, HBD 1, PSA 55.63, QED 0.23
Compound (SMILES): O=C1C(c2ccccc2)N(S(=O)(=O)c2cccc(Br)c2)C(=O)C(c2ccccc2)N1S(=O)(=O)c1cccc(Br)c1
InChIKey: CMHZFBFUKIIWSL-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH as substrate preincubated for 60 mins followed by substrate addition by fluorescence analysis
Measurement: IC50 = 54.74 nM (pChEMBL 7.260000228881836)
Descriptors: MW 704.42, ALogP 5.44, HBA 6, HBD 0, PSA 108.9, QED 0.26
Compound (SMILES): CC(C(=O)N[C@H]1CC(=O)OC1O)n1c(=O)c(NC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)cn(C)c1=O
InChIKey: VOVIDOXRASTPAZ-DNUCUXLKSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase-1 using AC-WEHD-AMC as substrate at Km after 20 mins by fluorescence assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 559.54, ALogP 0.8, HBA 12, HBD 4, PSA 186.54, QED 0.24
Compound (SMILES): Cc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@]2(C)CCC[C@]3(C)c4cc(S(=O)(=O)N[C@H](Cc5ccccc5)C(=O)Nc5cccc(C)c5)c(C(C)C)cc4CC[C@@H]23)c1
InChIKey: MQAGCLXEIBRDCG-FPXNKKITSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 (Ala20 to Asp707 residues) expressed in CHO cells using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 34800 nM (pChEMBL 4.460000038146973)
Descriptors: MW 853.14, ALogP 9.33, HBA 5, HBD 4, PSA 133.47, QED 0.09
Compound (SMILES): Cc1n[nH]cc1-c1cc2c(s1)C(=O)N[C@]1(CC[C@](O)(c3ccc(F)cc3)CC1)N2
InChIKey: NCRZDERILSVITP-OYRHEFFESA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK1 (1 to 477 residues) expressed in baculovirus expression system using biotin-STK substrate-2 as substrate preincubated for 5 mins followed by ATP addition after 2 hrs by TR-FRET assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 412.49, ALogP 3.9, HBA 5, HBD 4, PSA 90.04, QED 0.51
Compound (SMILES): CC(=O)N1c2ccc(-c3cnc(C(N)=O)nc3)cc2N(Cc2ccccc2CO)C[C@@H]1C1CC1
InChIKey: JVAKWUYUZCOCKR-XMMPIXPASA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of human BRD2 BD1 after 30 mins by TR-FRET assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 457.53, ALogP 2.89, HBA 6, HBD 2, PSA 112.65, QED 0.59
Compound (SMILES): O=C(c1ccc(I)cc1)N1CCCCc2ccccc21
InChIKey: IFDJPSALQGUKIU-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]-AVP from human OXR receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 377.23, ALogP 4.27, HBA 1, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): CCOc1c(OC)cc(/C=C/C(=O)c2ccncc2)cc1OC
InChIKey: DRSHJEXKZDUEMK-AATRIKPKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 expressed in yeast microsomal membranes using 3-cyano-7-ethoxycoumarin as substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 313.35, ALogP 3.39, HBA 5, HBD 0, PSA 57.65, QED 0.58
Compound (SMILES): N#Cc1ccc(-c2cnc3cnc(-c4ccc(C(=O)N5CCOCC5)cc4)cn23)cc1
InChIKey: DKRBCZRLAIEHLG-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of GST-tagged MNK2 (72 to 385 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using JH3 peptide as substrate preincubated for 10 mins followed by substrate and ATP addition measured after 60 mins
Measurement: IC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 409.45, ALogP 3.41, HBA 6, HBD 0, PSA 83.52, QED 0.52
Compound (SMILES): CCOc1ccccc1CNC(=O)c1c2c(c(Cl)n1C)CC(C)(C)CC2
InChIKey: MSZMVEAFXGQFLC-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant human Cav3.3 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 374.91, ALogP 4.52, HBA 3, HBD 1, PSA 43.26, QED 0.84
Compound (SMILES): CCC1CCc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CCN(CC)CC6)cn5)ncc4F)cc3n21
InChIKey: DSSKUVUQTGKPGW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of recombinant human full length CDK6 expressed in baculovirus infected Sf9 insect cells using histone H1 substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 518.62, ALogP 4.94, HBA 8, HBD 1, PSA 75, QED 0.37
Compound (SMILES): N#CC1(c2ccccc2)CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)CC1
InChIKey: FOUWVAHUAQGPHA-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of human ALDH1A3 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 511.6, ALogP 4.13, HBA 5, HBD 0, PSA 80.54, QED 0.53
Compound (SMILES): COc1ccc(C(=O)c2ccc3c(ccn3S(=O)(=O)c3cccc(/C=C/C(=O)NO)c3)c2)cc1
InChIKey: OLERVUUNEGIAOP-LFYBBSHMSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using RHKKAc peptide as substrate
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 476.51, ALogP 3.64, HBA 7, HBD 2, PSA 114.7, QED 0.18
Compound (SMILES): Cn1ncc2c(=O)n(CCc3ccccc3)c(SCc3cccc(F)c3)nc21
InChIKey: FIONBIHHASHFTL-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of human recombinant ALDH1A3 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 394.48, ALogP 3.8, HBA 6, HBD 0, PSA 52.71, QED 0.37
Compound (SMILES): Cc1ccc(C[n+]2ccc(COc3ccc4c(C)cc(=O)oc4c3)cc2)cc1.[Br-]
InChIKey: VVLYCEJFLDQNDK-UHFFFAOYSA-M
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using p-tyramine as substrate after 15 mins by Amplex Red dye-based fluorometric method
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 372.44, ALogP 4.32, HBA 3, HBD 0, PSA 43.32, QED 0.39
Compound (SMILES): O=C(CCN1CCc2ccccc2C1c1cccc(C(F)(F)F)c1)NO
InChIKey: VPNDNCYGWBYJFG-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HDAC3 (395 to 489 residues)/human NCOR2 expressed in baculovirus infected Sf9 insect cells using Boc-L-Lys(Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition measured after 35 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.37, ALogP 3.55, HBA 3, HBD 2, PSA 52.57, QED 0.64
Compound (SMILES): Cl.O=C(O)CCN1CCC2(CC1)COc1cc(C#Cc3ccccc3Cl)ccc12
InChIKey: URCZPWFTYMEMKY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at human S1P5 receptor expressed in CHO cells assessed as increase in calcium flux by aequorin-derived luminescence assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 395.89, ALogP 3.94, HBA 3, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): C[C@H](/C=C\C/C=C\C/C=C\CCCC(=O)NC1CC1)/C=C\CCCCCN=[N+]=[N-]
InChIKey: IPUZYSOVMUVCPW-YJTVTXQSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cell membranes in absence of FAAH inhibitor PMSF by radioligand binding assay
Measurement: Ki = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 398.6, ALogP 6.95, HBA 2, HBD 1, PSA 77.86, QED 0.09
Compound (SMILES): CC#C[C@@H](Cc1nnn[nH]1)c1ccc(OCc2ccc3sc(F)c(-c4ccccc4C)c3c2)cc1
InChIKey: XJEKMZZLCAJLOD-NRFANRHFSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at rat GPR40 assessed as increase in intracellular calcium flux by cell based FLIPR assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 482.58, ALogP 6.46, HBA 5, HBD 1, PSA 63.69, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\NC(=O)/C(=C3/C(=O)Nc4ccc(F)cc43)S2)cc1
InChIKey: BVTPAAHGCSCLAH-YPKPFQOOSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human transmembrane carbonic anhydrase 4 by stopped-flow CO2 hydrase assay
Measurement: Ki = 4290.5 nM (pChEMBL 5.369999885559082)
Descriptors: MW 418.43, ALogP 1.69, HBA 6, HBD 3, PSA 130.72, QED 0.64
Compound (SMILES): O=S(=O)(Oc1cccc(C(F)(F)F)c1)C1CC2OC1C(c1ccc(/C=C/c3cc(O)cc(O)c3)cc1)=C2c1ccc(O)cc1
InChIKey: NUIRMNFDTYWLJF-SNAWJCMRSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta expressed in HEK293T cells after 24 hrs by ERE-based dual luciferase reporter gene assay
Measurement: EC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 622.62, ALogP 6.85, HBA 7, HBD 3, PSA 113.29, QED 0.15
Compound (SMILES): O=c1cc(N2CCNCC2)n(Cc2ccccc2[N+](=O)[O-])c2ccnn12
InChIKey: NQNKUPUCBHHFGK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using A-P-7-amido-4-trifluoromethylcoumarin as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 354.37, ALogP 0.86, HBA 8, HBD 1, PSA 97.71, QED 0.55
Compound (SMILES): CC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cn(-c3ccccc3F)nc2C1
InChIKey: ZHRPTNIIEOQLIM-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Inhibition of GlyT1 in primary rat cortical neurons assessed as reduction in [14C]glycine uptake after 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 443.5, ALogP 3.36, HBA 6, HBD 0, PSA 81.5, QED 0.6
Compound (SMILES): CS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncn(C)n4)cc3)CC2)C1
InChIKey: KPQQGHGDBBJGFA-QNGWXLTQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) co-incubated with substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 691.86, ALogP 5.27, HBA 10, HBD 2, PSA 134.16, QED 0.2
Compound (SMILES): Brc1ccnc2c1CC[C@@H]1CNCCN21
InChIKey: WSWQAWOSSYIWCU-MRVPVSSYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant 5-HT2C receptor (unknown origin) expressed in HEK293 cells assessed as increase in [3H]-inositol phosphate accumulation by scintillation counting method
Measurement: EC50 = 33.6 nM (pChEMBL 7.46999979019165)
Descriptors: MW 268.16, ALogP 1.57, HBA 3, HBD 1, PSA 28.16, QED 0.77
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC=C4[C@@H](C2)N(S(=O)(=O)c2ccccc2)CC[C@]431
InChIKey: KGZLDZUYPRWTIZ-CEXAHVDPSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1R (unknown origin) by cell-based calcium assay
Measurement: Ki = 2.34 nM (pChEMBL 8.630000114440918)
Descriptors: MW 558.66, ALogP 4.18, HBA 6, HBD 0, PSA 89.29, QED 0.33
Compound (SMILES): C[C@H](NS(=O)(=O)c1cccc(C(=O)NO)c1)C(=O)Nc1ccccc1
InChIKey: BTJQANXSRGUPCK-NSHDSACASA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(trifluoroacetyl)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 363.4, ALogP 1.11, HBA 5, HBD 4, PSA 124.6, QED 0.45
Compound (SMILES): Cl.FCCOc1cccc(CCN2CCC(CCc3ccccc3)CC2)c1
InChIKey: XRPGCXBZHSJUTJ-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]dopamine uptake at VMAT2 in rat striatal synaptic vesicles by scintillation spectrometry
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 355.5, ALogP 4.92, HBA 2, HBD 0, PSA 12.47, QED 0.63
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3C(CCC(=O)O)C(=O)O)cc2)cc1
InChIKey: QMSIXYWYTRVTIW-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP-12 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate addition measured every 10 secs for 15 mins by fluorometric assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 454.5, ALogP 4.23, HBA 5, HBD 2, PSA 117.97, QED 0.5
Compound (SMILES): COc1cc2c(cc1-n1cnc3ccc(-c4ccnc5[nH]ccc45)cc31)CNC2
InChIKey: RFUHKEPWGZUNBG-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of full-length N-terminal GST-fused human PKC-epsilon expressed in baculovirus expression system using (5FAM) RFARKGSLRQKNV as substrate after 60 mins by caliper assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 381.44, ALogP 4.18, HBA 5, HBD 2, PSA 67.76, QED 0.49
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CCOCCOCCNC(=O)CNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: XIRQUXILNXIWDI-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Induction of ALK degradation in human Kelly cells after 16 hrs by immunoblot method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1002.59
Compound (SMILES): CS(=O)(=O)c1ccccc1CNCCOc1cc(F)ccc1Cl.Cl
InChIKey: LAQZVOKOLGVCNV-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1D-adrenoreceptor expressed in CHOK1 cell membranes after 60 mins by TopCount liquid scintillation counting method
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 357.83, ALogP 3.05, HBA 4, HBD 1, PSA 55.4, QED 0.77
Compound (SMILES): Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2nn(CC3CC3)cc2c1=O
InChIKey: LIACRCHJSNGBEB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human recombinant ALDH1A1 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 420.51, ALogP 4.73, HBA 6, HBD 0, PSA 52.71, QED 0.33
Compound (SMILES): COc1ccc([C@@H](Oc2ccc(C#N)c(Cl)c2)[C@H](C)NC(=O)C(C)(F)F)cn1
InChIKey: ADTCHDOIIJGUKX-GTNSWQLSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor (unknown origin) expressed in human ChaGoK1 cells assessed as inhibition of PMA-stimulated gene expression incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 409.82, ALogP 3.9, HBA 5, HBD 1, PSA 84.24, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=[Se])Nc2ccc(I)cc2)cc1
InChIKey: FXNHQTUZYHDCOC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 57.6 nM (pChEMBL 7.239999771118164)
Descriptors: MW 508.24
Compound (SMILES): CNC(=O)CC1CN(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1
InChIKey: OOFNAQQSGDHAKY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GAL4-tagged human LXRbeta assessed as receptor activation expressed in African green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 546.49, ALogP 3.94, HBA 5, HBD 2, PSA 86.71, QED 0.56
Compound (SMILES): Cc1onc(C(=O)O)c1-c1cccc(-c2cc(Cl)c(O)c(Cl)c2)c1
InChIKey: RHLHXHOGVCAPFR-UHFFFAOYSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of recombinant Mycobacterium tuberculosis H37Rv MptpB using pNPP as substrate incubated for 10 mins and measured by spectrophotometric method
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 364.18, ALogP 5.03, HBA 4, HBD 2, PSA 83.56, QED 0.68
Compound (SMILES): Cc1n[nH]cc1-c1cc2c(s1)C(=O)NC(C)(CC(F)(F)F)N2C
InChIKey: LAEWHBYAMHWQBY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK1 (1 to 477 residues) expressed in baculovirus expression system using biotin-STK substrate-2 as substrate preincubated for 5 mins followed by ATP addition after 2 hrs by TR-FRET assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 344.36, ALogP 3.29, HBA 4, HBD 2, PSA 61.02, QED 0.88
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccc(NC(=O)CO)cc2)n1
InChIKey: WVUXKGMCPCJLAI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human NCI-H460 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 498.97, ALogP 3.36, HBA 9, HBD 3, PSA 112.08, QED 0.43
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: VANCCRKYBVXGLS-NHCUHLMSSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 553.55, ALogP 2.77, HBA 7, HBD 5, PSA 178.64, QED 0.05
Compound (SMILES): CC(Cc1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)c1)C(=O)O
InChIKey: YBZZMPQWPYBANH-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of sPLA2-2A (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins by NEFA based assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 406.36, ALogP 3.89, HBA 4, HBD 2, PSA 94.55, QED 0.65
Compound (SMILES): CC(C)(O)CNC(=O)CC1CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1S(=O)(=O)c1ccc(F)cc1
InChIKey: WKDNXLPZDBZVOG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GAL4-tagged human LXRalpha assessed as receptor activation expressed in African green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 586.53, ALogP 3.93, HBA 5, HBD 3, PSA 106.94, QED 0.43
Compound (SMILES): Cc1cccc(N2CCN(CCNC(=O)c3ccccn3)CC2)c1C
InChIKey: MGMQFVJCQZEPOR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from serotonin 5-HT2C receptor in Sprague-Dawley rat brain cortex homogenates incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 338.46, ALogP 2.25, HBA 4, HBD 1, PSA 48.47, QED 0.91
Compound (SMILES): CC(C)C[C@H](NC(=O)OC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: SBHUNCJSGGMNPS-LNLFQRSKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Feline coronavirus (strain FIPV WSU-79/1146) (FCoV)
UniProt: Q98VG9
Assay: Inhibition of Feline infectious peritonitis virus 3CL protease using Dabcyl-KTSAVLQ/SGFRKME-Edans as substrate incubated for 30 mins followed by substrate addition measured after 1 hr by FRET assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 496.61, ALogP 1.74, HBA 7, HBD 3, PSA 143.14, QED 0.41
Compound (SMILES): O=C(NCCCN1CCN(C(=O)c2ccco2)CC1)c1ccccn1
InChIKey: XJJWAEHLGMVKIN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from serotonin 5-HT2C receptor in Sprague-Dawley rat brain cortex homogenates incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 342.4, ALogP 1.25, HBA 5, HBD 1, PSA 78.68, QED 0.8
Compound (SMILES): COc1cnc(NC(=O)c2ccc(CN3C(=O)c4ccc(Cl)cc4NC(=O)[C@H]3Cc3ccccn3)cc2)nc1
InChIKey: PHTYWSCLNUPLDQ-XMMPIXPASA-N
Target: Toxin A (SINGLE PROTEIN), Clostridioides difficile
UniProt: P16154
Assay: Inhibition of Clostridium difficile toxin A transfected in CHO cells assessed as reduction in caspase 3/7 activation pre-incubated for 1 hr before TcdA addition by luminescence based assay1
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 542.98, ALogP 3.99, HBA 7, HBD 2, PSA 126.41, QED 0.36
Compound (SMILES): COc1ccc2cc(C(C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc2c1
InChIKey: AMYIARUUMISUFR-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase-4 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 653.2 nM (pChEMBL 6.179999828338623)
Descriptors: MW 384.46, ALogP 3.24, HBA 4, HBD 2, PSA 98.49, QED 0.71
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)cc(N2CCN(S(C)(=O)=O)CC2)n1
InChIKey: HGVLGUUPPJPJRR-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human PI3K p110delta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 523.57, ALogP 1.68, HBA 10, HBD 0, PSA 105.92, QED 0.48
Compound (SMILES): CC(C)COc1ccccc1CNC(=O)c1c2c(c(Cl)n1C)C[C@H](C)[C@@H](C)C2
InChIKey: FGJCFKJUONTFRL-HOTGVXAUSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant human Cav3.3 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 402.97, ALogP 5.01, HBA 3, HBD 1, PSA 43.26, QED 0.74
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccncc2)cc(OC)c1
InChIKey: FSJSMAUYGXKRCX-ONEGZZNKSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 expressed in HEK293 cells assessed as potentiation of cisplatin-induced cytotoxicity by measuring cisplatin EC50 by MTT assay (Rvb = 65.01 +/- 7.01 uM)
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 269.3, ALogP 2.99, HBA 4, HBD 0, PSA 48.42, QED 0.62
Compound (SMILES): Cc1nc2c(F)cc(-c3cc(Nc4cnc(CN5CCN(CC(F)(F)F)CC5)cn4)ncn3)cc2n1C(C)C
InChIKey: USBNWJQZRGQXPN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin) using U-light as substrate preincubated for 1 hr followed by EDTA addition measured after 1 hr by LANCE Ultra kinase assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 543.57, ALogP 4.74, HBA 9, HBD 1, PSA 87.89, QED 0.33
Compound (SMILES): O=S(=O)(Oc1cccc(Br)c1)C1CC2OC1C(c1ccc(/C=C/c3cc(O)cc(O)c3)cc1)=C2c1ccc(O)cc1
InChIKey: RMVMWNDARWRAFT-SNAWJCMRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human ERalpha expressed in HEK293T cells after 24 hrs by ERE-based dual luciferase reporter gene assay
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 633.52, ALogP 6.6, HBA 7, HBD 3, PSA 113.29, QED 0.16
Compound (SMILES): C#Cc1cc2nsnc2cc1N
InChIKey: BLLBUUTUIRJMFA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1 (unknown origin) using 3-o-methylfluorescein phosphate as substrate by fluorescence assay
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 175.22, ALogP 1.25, HBA 4, HBD 1, PSA 51.8, QED 0.48
Compound (SMILES): CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cc(C#N)c(=O)n(C)c2)c1)c1ccccc1
InChIKey: BRWSNNZKIVUTKT-LOSJGSFVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor (unknown origin) expressed in human ChaGoK1 cells assessed as inhibition of PMA-stimulated gene expression incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 519.55, ALogP 4.51, HBA 7, HBD 1, PSA 101.94, QED 0.37
Compound (SMILES): CCCc1nc(C)c2c(=O)[nH]c(-c3cc(Cc4ccc(C(=O)NO)s4)ccc3OCC)nn12
InChIKey: UVAOACDYKCHCQN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human recombinant N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 467.55, ALogP 3.52, HBA 8, HBD 3, PSA 121.61, QED 0.27
Compound (SMILES): CCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2ccc(C(C)C#N)c(C(F)(F)F)c2)c(F)c1
InChIKey: UNQRFBPIZOYNKG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET phosphorylation in human TT cells after 2 hrs by ELISA
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 487.45, ALogP 5.41, HBA 4, HBD 2, PSA 94.98, QED 0.44
Compound (SMILES): Cc1cc(Cn2c(N3CCNCC3)nc3c(-c4ccccc4Cl)cc(Cl)cc32)cc(C)c1F
InChIKey: YIYWIIQFTVKZTC-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of SOS1 in human NCI-H727 cells expressing KRAS G12V mutant assessed as induction of ERK1/2 T202/Y204 phosphorylation incubated for 30 mins by In-cell Western assay
Measurement: EC50 = 36800 nM (pChEMBL 4.429999828338623)
Descriptors: MW 483.42, ALogP 6.22, HBA 4, HBD 1, PSA 33.09, QED 0.37
Compound (SMILES): CN(Cc1ccccc1OCCC[C@@H]1C[C@H]1C(=O)O)C(=O)c1ccc(-c2ccco2)cc1
InChIKey: SCHIHSWLJKKKDG-IFMALSPDSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activation of human PPARalpha LBD expressed in CHO-K1 cells by beta galactosidase enzyme fragment complement based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.5, ALogP 5.1, HBA 4, HBD 1, PSA 79.98, QED 0.45
Compound (SMILES): O=C(NCc1ccccc1OCC(F)(F)F)c1nn(-c2ccccc2F)c(-c2ccccc2)c1C(F)F
InChIKey: QSCJTXGBIGPLDY-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant human Cav3.3 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 3 mins followed by CaCl2 stimulation by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 519.45, ALogP 6.49, HBA 4, HBD 1, PSA 56.15, QED 0.27
Compound (SMILES): O=C1Nc2ccccc2C12CCN(CCN1CCC(c3ccc(Cl)cc3)CC1)C2
InChIKey: HKEJCVZPKVGQNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from human 5-HT2A receptor expressed in CHO-K1 cell membranes after 1.5 hrs by microbeta scintillation counting analysis
Measurement: Ki = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 409.96, ALogP 4.12, HBA 3, HBD 1, PSA 35.58, QED 0.82
Compound (SMILES): CC(C)(O)CNC(=O)C[C@H]1CN(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1
InChIKey: XUCORPNQMQOUMD-HNNXBMFYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GAL4-tagged human LXRalpha assessed as receptor activation expressed in African green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 604.57, ALogP 4.08, HBA 6, HBD 3, PSA 106.94, QED 0.41
Compound (SMILES): COc1cc(/C=C/c2ccc(C3=C(c4ccc(O)cc4)C4CC(S(=O)(=O)Oc5ccccc5)C3O4)cc2)cc(OC)c1
InChIKey: MFOSMBGGXTXAAV-CMDGGOBGSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta expressed in HEK293T cells after 24 hrs by ERE-based dual luciferase reporter gene assay
Measurement: EC50 = 5760 nM (pChEMBL 5.239999771118164)
Descriptors: MW 582.67, ALogP 6.44, HBA 7, HBD 1, PSA 91.29, QED 0.18
Compound (SMILES): N#C[Se]CCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: SSDPRLZRABLZQC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Competitive inhibition of electric eel AChE assessed as enzyme-inhibitor complex using p-nitrophenyl acetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 386.4
Compound (SMILES): O=C(CN1CCN(CCO)CC1)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)ccn1
InChIKey: ADPMQZBIFBQBIR-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human His-tagged TGFbetaR1 T204D mutant expressed in Sf9 insect cells after 1 hr by HTRF assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 541.54, ALogP 2.5, HBA 10, HBD 3, PSA 123.81, QED 0.31
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@H](C)O[C@H](CS(C)(=O)=O)CN3S(C)(=O)=O
InChIKey: PCQOPPOYJPHFQB-BBRMVZONSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b NS5B polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 524.59, ALogP 2.87, HBA 7, HBD 1, PSA 122.99, QED 0.54
Compound (SMILES): C=CCCN1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
InChIKey: CJSCRZQGMXCHFS-VHSSKADRSA-N
Target: G_PROTEIN_RECEP_F1_2 domain-containing protein (SINGLE PROTEIN), Macaca mulatta
UniProt: F7HEV7
Assay: Displacement of [3H]naltrindole from DOR in monkey brain cortex membranes
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 271.4, ALogP 3.49, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccc(F)c2)c(C(=O)N2Cc3cn(-c4cncc(F)c4)nc3C2)c1
InChIKey: DOQIAUOAJLSPND-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Inhibition of GlyT1 in primary rat cortical neurons assessed as reduction in [14C]glycine uptake after 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 480.5, ALogP 3.77, HBA 6, HBD 0, PSA 85.16, QED 0.44