lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCS/C(Nc1ccccc1)=C(\C#N)C(=O)Nc1ccc(OC)cc1
InChIKey: KREPXHBANDJFSE-HTXNQAPBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 by ELISA
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 353.45, ALogP 4.23, HBA 5, HBD 2, PSA 74.15, QED 0.58
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)NCC(=O)OCn1cc(F)c(=O)[nH]c1=O.Cl
InChIKey: QVBSNIDCWLTTJC-UVXJWDRCSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of CD13 on surface of human PLC/PRF/5 cells using L-leucine-p-nitroanilide as substrate after 1 hr
Measurement: IC50 = 5690 nM (pChEMBL 5.25)
Descriptors: MW 507.52, ALogP -1.25, HBA 9, HBD 5, PSA 185.61, QED 0.22
Compound (SMILES): Nc1ncnc2c1ncn2Cc1cn(-c2ccc(S(N)(=O)=O)cc2)nn1
InChIKey: OGPXNZLLZGSJPE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 410.9 nM (pChEMBL 6.389999866485596)
Descriptors: MW 371.39, ALogP -0.32, HBA 10, HBD 2, PSA 160.49, QED 0.49
Compound (SMILES): O=C1/C(=N\C(=S)NCc2cc3ccccc3cc2O)c2ccccc2N1c1ccccc1Cl
InChIKey: ATLNZYKOZFFGQB-OLFWJLLRSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE (unknown origin) using Hippuryl-L-Histidyl-L-Leucine as substrate after 60 mins by colorimetric method
Measurement: IC50 = 15.11 nM (pChEMBL 7.820000171661377)
Descriptors: MW 471.97, ALogP 5.74, HBA 3, HBD 2, PSA 64.93, QED 0.37
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2ccc(C(F)(F)F)cc2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: XOYIZOOOHYOUIZ-XUVXKRRUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus chicken/china/1220/2012(H5N1) neuraminidase using 4-MU-NANA as substrate pre-incubated for 10 mins followed by substrate addition measured after 40 mins by fluorescence assay
Measurement: IC50 = 10940 nM (pChEMBL 4.960000038146973)
Descriptors: MW 441.49, ALogP 3.06, HBA 4, HBD 3, PSA 93.45, QED 0.58
Compound (SMILES): COc1cc(-c2cnc3c(NC4CCOCC4)snc3c2)ccc1N
InChIKey: HCKOHFRTFNXAFI-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to DNA-tagged human GAK expressed in Escherichia coli BL21 using immobilised ligand incubated for 1 hr by quantitative PCR
Measurement: Kd = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 356.45, ALogP 3.54, HBA 7, HBD 2, PSA 82.29, QED 0.7
Compound (SMILES): COc1cc2c(OCCN3CCCC3)nc3c4cc5c(cc4ccc3c2cc1OC)OCO5
InChIKey: AXNFOXAWCCNLFG-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant human TDP1 using 5'FAM-AGGATCTAAAAGACTT-BHQ-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence-based assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 446.5, ALogP 4.76, HBA 7, HBD 0, PSA 62.28, QED 0.4
Compound (SMILES): CN(CCO)c1ccc(CN2CCC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1
InChIKey: ZMANLUSBOAYIAF-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of biotinylated MLL-1 derived biotinylated Btn-PEG2- PEG2-S-Nva-RWRFPARPGTT-Amide binding to recombinant full length N-terminal His-tagged menin (unknown origin) expressed in Escherichia coli incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 505.61, ALogP 4.33, HBA 7, HBD 1, PSA 55.73, QED 0.52
Compound (SMILES): Cn1cc(/C=C2\CC(CO)(COC(=O)C3CCCCC3)OC2=O)c2ccccc21
InChIKey: DPQYCBYVJBHECV-GZTJUZNOSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from full length recombinant human PKCalpha expressed in baculovirus expression system after 5 mins by scintillation counting
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 397.47, ALogP 3.36, HBA 6, HBD 1, PSA 77.76, QED 0.62
Compound (SMILES): COc1cc2nc(N3CCC[C@H](N)C3)nc(N)c2cc1OC
InChIKey: NZORUWSOGKMFNY-VIFPVBQESA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human alpha1D adrenoceptor expressed in CHO cell membranes after 30 mins
Measurement: Ki = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 303.37, ALogP 1.16, HBA 7, HBD 2, PSA 99.52, QED 0.88
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@@H]3Cc4ccccc4[C@H]3NC(=O)CCN(C)C)cc2c1
InChIKey: IVSKBLPKDGJOST-NFBKMPQASA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of human [125I]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes after 1 hr by radioligand binding assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 404.51, ALogP 2.94, HBA 3, HBD 3, PSA 77.23, QED 0.59
Compound (SMILES): O=C(O)CNC(=O)c1c(O)n(C2CCCCC2)c(=O)n(C2CCCCC2)c1=O
InChIKey: NVTKJBXOBFRPLQ-UHFFFAOYSA-N
Target: Prolyl 4-hydroxylase (SINGLE PROTEIN), Paramecium bursaria Chlorella virus 1
UniProt: Q84406
Assay: Inhibition of N-terminal His6-tagged recombinant Paramecium bursaria chlorella virus 1 CPH expressed in Escherichia coli Rosetta 2 (DE3) cells pre-incubated for 5 mins before 2OG as substrate and Fe2 as co-factor addition in presence of L-ascorbate and measured after 5 mins MALDI TOF MS analysis
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 393.44, ALogP 1.54, HBA 7, HBD 3, PSA 130.63, QED 0.7
Compound (SMILES): CC(=O)OCOC(=O)c1ccc(/C(Cl)=C/[C@@H]2C=C(C)C[C@H]3C[C@H](CCO)C=C[C@]32C(=O)OCOC(C)=O)cc1
InChIKey: PDKUDXCOBRKIOR-FJXZVBKQSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of FITC-AhxBak-OH binding to human 45-84/C37 Bcl-xL after 2 hrs by fluorescent polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 561.03, ALogP 4.53, HBA 9, HBD 1, PSA 125.43, QED 0.25
Compound (SMILES): CC(/C=C/C1CC1)=C\[C@H]1[C@H](O)[C@@](C)(O)[C@H]2[C@H](O)[C@@H](Cl)CCN12
InChIKey: PQDKGJMNGJEHQN-FENXDROVSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using SKT S2 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.85, ALogP 1.44, HBA 4, HBD 3, PSA 63.93, QED 0.54
Compound (SMILES): CN1CCN(c2cc(Nc3ncc(Cl)c(Nc4cccc(CO)c4)n3)cc(S(C)(=O)=O)c2)CC1
InChIKey: STELADISASHNKA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of cytoplasmic recombinant human GST-tagged JAK1 (886 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH as substrate after 10 mins by caliper assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 503.03, ALogP 3.26, HBA 9, HBD 3, PSA 110.69, QED 0.45
Compound (SMILES): COC(=O)c1ccc(/C(Cl)=C/[C@@H]2C=C(C)C[C@H]3C[C@H](CC(=O)N(C)Cc4ccc(Cl)cc4)C=C[C@]32C(=O)OC)cc1
InChIKey: GAEOESOFCJGURG-UUOMMXDQSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of FITC-AhxBak-OH binding to human 45-84/C37 Bcl-xL after 2 hrs by fluorescent polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 596.55, ALogP 7.07, HBA 5, HBD 0, PSA 72.91, QED 0.24
Compound (SMILES): O=C(O)C1CCCN(CCC=Cc2cccc(N=Nc3cccc4ccccc34)c2)C1
InChIKey: XPFBDFBVESCJJA-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated cells with photoirradiated compound for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting method
Measurement: IC50 = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 413.52, ALogP 6.46, HBA 4, HBD 1, PSA 65.26, QED 0.45
Compound (SMILES): O=C(Nc1nc(-c2cccc(F)c2)cs1)C1(c2ccc3c(c2)OCO3)CC1
InChIKey: IKGLJULLKGPJAD-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 382.42, ALogP 4.35, HBA 5, HBD 1, PSA 60.45, QED 0.73
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)NN4C(=O)CSC4c4c(F)cc(F)cc4F)cc3)ccnc2cc1OCCCN1CCOCC1
InChIKey: PJRLMKXBOAFLOH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 683.71, ALogP 5.86, HBA 9, HBD 2, PSA 114.49, QED 0.19
Compound (SMILES): COc1ccc(C(O)CCCCN2CCc3cc(OC)c(OC)cc3C2)c(OC)c1
InChIKey: JPAHCFYRZQKVCN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 415.53, ALogP 3.98, HBA 6, HBD 1, PSA 60.39, QED 0.59
Compound (SMILES): CCCCCCCCCCOc1cc(C(=O)NCCO)ccc1OC
InChIKey: BPASQSCNZXZHQO-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of acid sphingomyelinase in human HuH7 cell lysate using NBD-sphingomyelin as substrate after 30 mins by TLC based fluorescence assay
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 351.49, ALogP 3.94, HBA 4, HBD 2, PSA 67.79, QED 0.5
Compound (SMILES): O=S(=O)(Nc1ccc(C2(O)CSC(=S)N2Cc2ccc3nccn3c2)cc1)c1ccc2c(c1)OCCO2
InChIKey: AWXPGCPCTNIBNF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of N-terminal His -tagged human PKM2 expressed in Escherichia coli BL21 using PEP as substrate measured at 30 secs intervals for between 3 and 6 mins by fluorescent pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: AC50 = 7070 nM (pChEMBL 5.150000095367432)
Descriptors: MW 554.68, ALogP 3.59, HBA 9, HBD 2, PSA 105.4, QED 0.35
Compound (SMILES): COc1ccc(NC(=O)CSC(=S)N/N=C/c2ncccc2F)cc1
InChIKey: GRDGOCJOECGFSY-DJKKODMXSA-N
Target: Cystathionine gamma-lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P32929
Assay: Inhibition of cystathionine gamma-lyase (unknown origin) assessed as reduction in cysteine formation from CPM using L-cystathionine pre-incubated for 15 min followed by L-cystathionine and CPM addition and measured after 7 mins by fluorescence-based primary assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 378.45, ALogP 2.81, HBA 6, HBD 2, PSA 75.61, QED 0.46
Compound (SMILES): COc1ccc(CCNCc2cccc3ccccc23)cc1OC
InChIKey: PGNIIULGBSYOEP-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of mmLDL-stimulated acid sphingomyelinase in human PBMC lysates using 3H-sphingomyelin as substrate preincubated for 30 mins followed by mmLDL stimulation measured after 2 hrs by HPLC method
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 321.42, ALogP 4.19, HBA 3, HBD 1, PSA 30.49, QED 0.66
Compound (SMILES): O=C(CC[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O)NCc1ccccc1
InChIKey: DPMNMEXKPODRQY-INIZCTEOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 (Tyr110 to Asp452 residues) using Ac-Pro-Leu-Gly-S-Leu-Leu-Gly-OEt as substrate after 1 hr measured at 1 min time interval for 30 mins by microplate photometric method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 421.43, ALogP 1.42, HBA 6, HBD 3, PSA 155.71, QED 0.39
Compound (SMILES): CN1CC(O)(c2ccccc2)Oc2ccccc21
InChIKey: KYOBUEYZPRYSDT-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of SQS in rat microsomes using [3H]-FPP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by scintillation counting
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 241.29, ALogP 2.36, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2cncc(N3CC4CC(C3)N4)c2)cc1
InChIKey: MYNNHDMKXARIMJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes
Measurement: Ki = 0.0225 nM (pChEMBL 10.649999618530273)
Descriptors: MW 311.35, ALogP 2.28, HBA 6, HBD 2, PSA 83.33, QED 0.67
Compound (SMILES): C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1CCCCCC1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: DXZSGEREXRWUEL-LEOAUMQFSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC protein (303 to 739 residues) (unknown origin) incubated for 60 mins followed by probe addition and measured after 60 mins by competitive fluorescence polarization assay
Measurement: Kd = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 955.03, ALogP -0.64, HBA 13, HBD 12, PSA 371.08, QED 0.05
Compound (SMILES): O=C(NC1CCCCCC1)c1c(-c2ccccc2)ccn(Cc2ccc(F)cc2)c1=O
InChIKey: XFCFHDRWNFQOJT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cell membranes after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 418.51, ALogP 5.16, HBA 3, HBD 1, PSA 51.1, QED 0.58
Compound (SMILES): O=C(O)C1CCCN(CCC#Cc2ccc(N=Nc3cccc4ccccc34)cc2)C1
InChIKey: RQGXCCZEKTTXDP-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated cells with photoirradiated compound for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting method
Measurement: IC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 411.51, ALogP 5.79, HBA 4, HBD 1, PSA 65.26, QED 0.43
Compound (SMILES): NC(=O)c1cc2ccc(CO)cc2n1-c1cccc(CCC(=O)O)c1
InChIKey: MXZFMIALYXWQIP-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of recombinant human sPLA2-10 expressed in Escherichia coli BL21(DE3) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 338.36, ALogP 2.24, HBA 4, HBD 3, PSA 105.55, QED 0.64
Compound (SMILES): CCOc1cc(NS(C)(=O)=O)c(OCC)cc1CNC(=O)Nc1ccc(OCC)c(C(=O)NC)c1
InChIKey: PRWHEYJYCNIUMA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNNP as substrate after 30 mins
Measurement: IC50 = 165.9 nM (pChEMBL 6.78000020980835)
Descriptors: MW 508.6, ALogP 2.94, HBA 7, HBD 4, PSA 144.09, QED 0.34
Compound (SMILES): Cc1nc2c(c(Nc3c[nH]nc3C(=O)Nc3ccc(N4CCNCC4)cc3)n1)CCC2
InChIKey: DXUDRTZDTCQOLU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 by Hotspot assay
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 418.51, ALogP 2.4, HBA 7, HBD 4, PSA 110.86, QED 0.5
Compound (SMILES): COc1ccc2c(c1)c(C(=O)Nc1cc(C(=O)O)cc(-c3cnn(C)c3)c1)cn2C(C)=O
InChIKey: GMINUTRRQLVDKN-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged CBP (R1081 to G1197 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 432.44, ALogP 3.66, HBA 7, HBD 2, PSA 115.45, QED 0.5
Compound (SMILES): CCN1CCN(c2cccc3c2C[C@H](CN(C)[C@H]2CCCc4cccnc42)NC3)CC1
InChIKey: YUMNREPPCIMPKZ-RDGATRHJSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha stimulation and measured for 90 secs by calcium flux assay
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 419.62, ALogP 3.25, HBA 5, HBD 1, PSA 34.64, QED 0.8
Compound (SMILES): N/C(=N\S(=O)(=O)c1ccccc1SCc1cccc2ccccc12)NNc1nc(Cl)nc(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: SAADJMHBPSBXOE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 2141 nM (pChEMBL 5.670000076293945)
Descriptors: MW 684.23, ALogP 3.85, HBA 10, HBD 5, PSA 207.44, QED 0.06
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: RUBYHLPRZRMTJO-MOVYNIQHSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (unknown origin)
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 558.09, ALogP 5.05, HBA 6, HBD 3, PSA 106.25, QED 0.26
Compound (SMILES): COc1ccc(Nc2nccc(-c3sc(SCCN4CCNCC4)nc3C)n2)c(OC)c1
InChIKey: LZCRCNHZJPDXNY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3 using EAIYAAPFAKKK as substrate by ATP-Glo assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 472.64, ALogP 3.67, HBA 10, HBD 2, PSA 84.43, QED 0.45
Compound (SMILES): COc1cc(C2Oc3c(OC)cc(/C=C/CO)cc3C2CO)ccc1O
InChIKey: KUSXBOZNRPQEON-ONEGZZNKSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of fluoromone binding to recombinant human full length untagged ERbeta expressed in insect cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 286.5 nM (pChEMBL 6.539999961853027)
Descriptors: MW 358.39, ALogP 2.62, HBA 6, HBD 3, PSA 88.38, QED 0.74
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-n3ccc4cc(C(=O)NC)ccc43)nc2N1C1CCCC1
InChIKey: TWYRQXNMQMYEGC-GOSISDBHSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition human recombinant full length GST-tagged Plk2 expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 432.53, ALogP 3.28, HBA 6, HBD 1, PSA 83.36, QED 0.68
Compound (SMILES): O=C(Nc1cc(Br)ccc1-c1nnn[nH]1)c1ccc(Cl)cc1
InChIKey: XRXLLPMYFVTPGO-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Desensitization of GPR35 in human HT-29 cells assessed as inhibition of zaprinast-induced dynamic mass redistribution pretreated for 1 hr followed by zaprinast stimulation
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 378.62, ALogP 3.53, HBA 4, HBD 2, PSA 83.56, QED 0.73
Compound (SMILES): C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)C1C/C=C(/C=O)CC(=O)OCc1cn(Cc2ccc(F)cc2Br)nn1
InChIKey: VTQWTRKCOPIEEG-ZKTFIQPISA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-nitrophenyl butyrate as substrate pretreated for 15 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 586.55, ALogP 6.98, HBA 6, HBD 0, PSA 74.08, QED 0.14
Compound (SMILES): C[S+]([O-])C1=C(O)C(=O)c2[nH]cc(CO)c2C1=N
InChIKey: VWEXCYYCEKXZMV-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: Inhibition of recombinant human N-terminal His6-tagged SUMO1 expressed in Escherichia coli assessed as reduction in FL-AR peptide sumoylation measured after 90 mins by electrophoretic mobility shift assay
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 254.27, ALogP 0.22, HBA 5, HBD 4, PSA 120.23, QED 0.56
Compound (SMILES): C=C(Br)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: GLHRKAYLKWMKMV-LNXDILHZSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC protein (303 to 739 residues) (unknown origin) incubated for 60 mins followed by probe addition and measured after 60 mins by competitive fluorescence polarization assay
Measurement: Kd = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 963.79, ALogP -1.7, HBA 13, HBD 12, PSA 371.08, QED 0.05
Compound (SMILES): COc1ccc(Cn2ncc3cc(/C=C4\SC(=O)N(CC(=O)O)C4=O)ccc32)c(C(F)(F)F)c1
InChIKey: AFFNCJBFTUEWET-WSVATBPTSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at His6-tagged ERRalpha LBD (unknown origin) assessed as inhibition of GST-tagged SRC-2 co-activator peptide recruitment after 18 hrs by TR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 491.45, ALogP 4.23, HBA 7, HBD 1, PSA 101.73, QED 0.52
Compound (SMILES): COc1ncc(-c2cc(OCCN3CCOCC3)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: PQWNEGGMCKZRSX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate by Kinase-Glo assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 586.62, ALogP 3.38, HBA 10, HBD 2, PSA 141.79, QED 0.3
Compound (SMILES): CC(C)(C)c1ccc(OCCCCN2CCN(c3ccccn3)CC2)cc1
InChIKey: KJZHQFMVSHLREZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from recombinant human H3 receptor expressed in HEK293 cells after 90 mins by liquid scintillation counting method
Measurement: Ki = 2957 nM (pChEMBL 5.53000020980835)
Descriptors: MW 367.54, ALogP 4.36, HBA 4, HBD 0, PSA 28.6, QED 0.68
Compound (SMILES): COc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)c(F)c2)ccn1.[Na+]
InChIKey: RYYFJYUUBLAVKS-MPPDBISVSA-M
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 60 mins by HTRF assay
Measurement: EC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 461.53, ALogP 6.18, HBA 4, HBD 1, PSA 68.65, QED 0.46
Compound (SMILES): COc1ccc(-c2nc(Nc3ccc(OC)c(C(F)(F)F)c3)c3ccccc3n2)cc1OC
InChIKey: CVXOSAZUPUTDLY-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured at 60 secs interval up to 120 mins by fluorescence assay
Measurement: IC50 = 795 nM (pChEMBL 6.099999904632568)
Descriptors: MW 455.44, ALogP 6.09, HBA 6, HBD 1, PSA 65.5, QED 0.38
Compound (SMILES): C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccco1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: RSFRLEMUIKERAY-HUZZHFCNSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC protein (303 to 739 residues) (unknown origin) incubated for 60 mins followed by probe addition and measured after 60 mins by competitive fluorescence polarization assay
Measurement: Kd = 6950 nM (pChEMBL 5.159999847412109)
Descriptors: MW 924.92, ALogP -2.17, HBA 14, HBD 12, PSA 384.22, QED 0.04
Compound (SMILES): Cc1cc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3CF)n2)ncc1-c1ccnc(C(F)(F)F)c1
InChIKey: PSXPAZZYWRPYLL-ZFWWWQNUSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant in human HCT116 cells assessed as reduction in 2-HG level after 48 hrs by LC-MS/MS analysis
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 476.43, ALogP 4.73, HBA 7, HBD 1, PSA 93.13, QED 0.51
Compound (SMILES): COc1cccc(/C=C/c2nc(N3CCC(CCNS(N)(=O)=O)CC3)c3cc(OC)c(OC)cc3n2)c1
InChIKey: HBAFIQZSUGLPGN-BQYQJAHWSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human GFP-fused NPP1 expressed in COS7 cells using pnp-TMP as substrate after 60 mins
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 527.65, ALogP 3.23, HBA 8, HBD 2, PSA 128.9, QED 0.41
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(=O)oc1ccc(NCc3ccccc3)cc12
InChIKey: GWXADKMHWFINJE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 37.8 nM (pChEMBL 7.420000076293945)
Descriptors: MW 381.44, ALogP 5.05, HBA 5, HBD 1, PSA 60.06, QED 0.44
Compound (SMILES): O=C(Nc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(Cl)c23)cc1)Nc1cccc(CN2CCC(O)CC2)c1
InChIKey: FOANSKGMQAGOIR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged human recombinant Aurora A kinase domain (123 to 401 residues) expressed in Sf9 cells after 120 mins by kinase-glo luminescence assay
Measurement: IC50 = 67.8 nM (pChEMBL 7.170000076293945)
Descriptors: MW 597.12, ALogP 6.8, HBA 7, HBD 4, PSA 115.55, QED 0.15
Compound (SMILES): CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1CCCC(=O)OC
InChIKey: PLHFZWXYBLRULH-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK cells after 8 to 12 hrs by NFkappaB/SEAP reporter gene assay
Measurement: EC50 = 4530 nM (pChEMBL 5.340000152587891)
Descriptors: MW 398.46, ALogP 3.25, HBA 8, HBD 1, PSA 109.33, QED 0.58
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](OC)C[C@@H]12
InChIKey: CJKJMFIPOCZGAJ-ZHWSUUDBSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at recombinant human GST-tagged FXR LBD (193 to 472 residues) expressed in baculovirus-infected insect cells assessed as recruitment of biotinylated SRC1 peptide measured after 1 hr by Alphascreen assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 434.66, ALogP 5.77, HBA 3, HBD 2, PSA 66.76, QED 0.56
Compound (SMILES): C=C[C@H]1CO[C@@H]2C[C@H]1C(=O)c1c3[nH]c4ccccc4c3cc[n+]12
InChIKey: DWDYBSMODKNPPL-SGIREYDYSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate measured during 6 mins by Ellman's method
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 305.36, ALogP 3.14, HBA 2, HBD 1, PSA 45.97, QED 0.55
Compound (SMILES): Cn1ncc2c(Oc3ccc4c(c3)nc(Nc3ccc(Cl)cc3)n4C)ncnc21
InChIKey: ODGJFPHTOBCVRD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 105.6 nM (pChEMBL 6.980000019073486)
Descriptors: MW 405.85, ALogP 4.44, HBA 8, HBD 1, PSA 82.68, QED 0.48
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc2c1[nH]c(=O)c1ccccc12
InChIKey: UUPGJEIOTSHDTL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at PR in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity measured after 24 hrs
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 403.32, ALogP 4.95, HBA 2, HBD 2, PSA 53.09, QED 0.48
Compound (SMILES): C#CC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc4ccccc4)C(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: WWSWLMWIXLNWHP-WIYTZKRRSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 expressed in HEK293 cells at holding potential of -125 mV after 10 mins by patchxpress-based electrophysiology assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 3732.46
Compound (SMILES): CCCCCc1ccc(/C(C)=N/NC(N)=S)cc1
InChIKey: IVAGXZALOQUOJY-LFIBNONCSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity assessed as decrease in dopachrome formation using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 263.41, ALogP 2.98, HBA 2, HBD 2, PSA 50.41, QED 0.36
Compound (SMILES): O=C(NC1CC1)c1nn2c(c1-c1ccnc(OC(F)F)c1)OCCC2
InChIKey: MYBATSJXBUMOOH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D3
Measurement: IC50 > 12800 nM (pChEMBL 4.89300012588501)
Descriptors: MW 350.33, ALogP 2.22, HBA 6, HBD 1, PSA 78.27, QED 0.89
Compound (SMILES): CCC(C)(C)c1ccc(OCCCCN2CCN(c3ccccn3)CC2)cc1
InChIKey: KPOJGROPYXYPHS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from recombinant human H3 receptor expressed in HEK293 cells after 90 mins by liquid scintillation counting method
Measurement: Ki = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 381.56, ALogP 4.75, HBA 4, HBD 0, PSA 28.6, QED 0.59
Compound (SMILES): CCCCc1ccc2nc3ccccc3c(Nc3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)cc3)c2c1
InChIKey: WKGCZLRXBUTNMO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) assessed as reduction in biotinylated poly(ADP-ribose) incorporation on to histone protein by ELISA based colorimetric assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 485.59, ALogP 7.12, HBA 4, HBD 3, PSA 96.69, QED 0.21
Compound (SMILES): CCCCOc1ccc(-c2cc(C(=O)O)nc(S)n2)cc1I
InChIKey: IGEFDUSKWQAQPF-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 5 mins followed by substrate addition measured for 20 mins by spectrophotometric method
Measurement: IC50 = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 430.27, ALogP 3.91, HBA 5, HBD 2, PSA 72.31, QED 0.31
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2ccc(C(=O)N3CCN(c4cccc(F)c4)CC3)s2)cc1
InChIKey: ATFXBPBTVOUPSS-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells assessed as increase in calcium mobilization by Fluo-8 dye based fluorescence assay
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 506.6, ALogP 5.01, HBA 5, HBD 1, PSA 70.08, QED 0.44
Compound (SMILES): CC/C(=N\NC(N)=S)c1ccc(C2CCCCC2)cc1
InChIKey: UZDYKZNPYRQDOQ-OBGWFSINSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity assessed as decrease in dopachrome formation using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 8120 nM (pChEMBL 5.090000152587891)
Descriptors: MW 289.45, ALogP 3.68, HBA 2, HBD 2, PSA 50.41, QED 0.5
Compound (SMILES): O=C1/C(=C/c2c(F)cccc2F)CNC/C1=C\c1c(F)cccc1F
InChIKey: BMZIWEVJGDCPRB-MKICQXMISA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta (unknown origin) using FAM-P22 as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by mobility shift assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 347.31, ALogP 3.88, HBA 2, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): CC(C)[C@H](C(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)cc1)c1ccccc1
InChIKey: NHIVVTDJMQAKAA-QFIPXVFZSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 (395 to 489 residues) co-expressed in baculovirus infected sf9 cells using (FAM)-labeled acetylated peptide substrate after 60 mins by caliper microfluidic mobility shift assay
Measurement: IC50 = 79.98 nM (pChEMBL 7.099999904632568)
Descriptors: MW 405.47, ALogP 5.04, HBA 3, HBD 3, PSA 84.22, QED 0.5
Compound (SMILES): Cc1ccccc1C(C)Nc1ccc2c(c1)N(C1CC1)C(C)C(=O)N2C
InChIKey: ZYEQMPOEUJJIFX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of JQ1-FITC binding to His6-tagged BRD4-BD1 (unknown origin) expressed in Escherichia coli BL21 (DE3)-codon plus-RIL cells incubated in dark for 4 hrs by fluorescence anisotropy assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 349.48, ALogP 4.5, HBA 3, HBD 1, PSA 35.58, QED 0.88
Compound (SMILES): Cc1nn(-c2ccc(F)cc2F)c(=O)c2nocc12
InChIKey: JRMIZOHYAIDBPR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of MPEP from mGluR5 (unknown origin) after 3 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 263.2, ALogP 1.96, HBA 5, HBD 0, PSA 60.92, QED 0.67
Compound (SMILES): O=C1Nc2ccc(C(=O)N[C@H](CO)c3ccccc3)cc2/C1=C(\c1ccc(Cl)cc1)c1ncc[nH]1
InChIKey: LGFPYDWAGCMKMT-PDWGEAQMSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of full length human PAK4 using substrate S2 after 60 mins by HTRF assay
Measurement: IC50 = 4212 nM (pChEMBL 5.380000114440918)
Descriptors: MW 484.94, ALogP 4.44, HBA 4, HBD 4, PSA 107.11, QED 0.3
Compound (SMILES): Cc1nn(Cc2ccc(Cl)cc2)c(C)c1CN(C)CC(O)COc1cccc2[nH]c3ccccc3c12
InChIKey: SQOUCOIXEZFUOA-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at human TLR4 expressed in HEK blue cells coexpressing MD-2/CD14 assessed as inhibition of LPS-induced NF-kappaB activation-mediated SEAP production after 24 hrs
Measurement: IC50 = 13640 nM (pChEMBL 4.869999885559082)
Descriptors: MW 503.05, ALogP 5.71, HBA 5, HBD 2, PSA 66.31, QED 0.27
Compound (SMILES): O=[N+]([O-])c1ccc(C(c2[nH]c3ccccc3c2CCNS(=O)(=O)c2ccc(F)cc2)c2[nH]c3ccccc3c2CCNS(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: RVDJQZSPFYUXHW-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) using O-benzyl fluorescein benzyl ester as substrate in presence of NADPH-generating system by fluorescence assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 769.85, ALogP 7.06, HBA 6, HBD 4, PSA 167.06, QED 0.07
Compound (SMILES): NCc1cccc(Nc2nc(N[C@H]3CCCC[C@H]3C(=O)O)nc3ccccc23)c1
InChIKey: HGCXJWRMCKMKEG-MJGOQNOKSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of recombinant complement factor D catalytic domain (unknown origin) using Z-Lys-thiobenzyl as substrate pretreated for 1 hr followed by substrate addition by 2,4-dinitrobenzenesulfonyl-2,7-desmethyl-fluorescein probe based spectrofluorimetric thioesterolysis assay
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 391.48, ALogP 3.89, HBA 6, HBD 4, PSA 113.16, QED 0.5
Compound (SMILES): N#Cc1cc(F)cc(Oc2ccc3c(c2C(F)F)C(O)C(F)(F)S3(=O)=O)c1
InChIKey: HZDKYXAZAPXCKQ-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to His-tagged HIF-2alpha PAS-B domain (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 405.3, ALogP 3.84, HBA 5, HBD 1, PSA 87.39, QED 0.78
Compound (SMILES): O=S(=O)(Nc1ccccc1NS(=O)(=O)c1cccc(Cl)c1)c1cccc(Cl)c1
InChIKey: HBKYXBXSHFORRH-UHFFFAOYSA-N
Target: Protein lin-28 homolog A (SINGLE PROTEIN), Mus musculus
UniProt: Q8K3Y3
Assay: Binding affinity to mouse N-terminal Halo-fused/biotin-labelled Lin28A expressed in Escherichia coli BL21(DE3) assessed as inhibition of protein interaction with pre-Let-7d microRNA measured after 1 hr by cat-ELCCA
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 457.36, ALogP 4.6, HBA 4, HBD 2, PSA 92.34, QED 0.57
Compound (SMILES): C=C1CC[C@@H]2[C@](C)(CO[Si](C)(C)C(C)(C)C)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@@H]1OC(C)=O
InChIKey: VJSLAEHMOUSVLS-IGVZYMBNSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFNgamma-stimulated STAT3 activation in human AD293 cells incubated with IFNgamma for 16 hrs followed by compound addition measured after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 8150 nM (pChEMBL 5.090000152587891)
Descriptors: MW 506.76
Compound (SMILES): C#CCNCCc1cn(-c2cc(NC(=S)NCC)ncn2)cn1
InChIKey: DMHWRANOWGYVGE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex homogenate using acetylthiocholine iodide as substrate after 20 mins by Ellman's method
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 329.43, ALogP 0.73, HBA 6, HBD 3, PSA 79.69, QED 0.39
Compound (SMILES): COc1ccccc1Nc1ccc2c(c1)N(C)[C@@H](C)C(=O)N2C
InChIKey: WPCAEEZFRVIVIU-LBPRGKRZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of JQ1-FITC binding to His6-tagged BRD4-BD1 (unknown origin) expressed in Escherichia coli BL21 (DE3)-codon plus-RIL cells incubated in dark for 4 hrs by fluorescence anisotropy assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 311.39, ALogP 3.24, HBA 4, HBD 1, PSA 44.81, QED 0.94
Compound (SMILES): CC(C)=CC1Oc2cc(O)ccc2-c2oc3cc(O)cc(O)c3c(=O)c21
InChIKey: VHNPAPHWKVLGHG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 catalytic domain (86 to 413 residues) expressed in Escherichia coli strain BL21 using [3H]cAMP as substrate after 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 352.34, ALogP 3.98, HBA 6, HBD 3, PSA 100.13, QED 0.57
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC=C3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CO)CC[C@@H]32)C1
InChIKey: MLNXYAOGHDXVMY-SZCYIGQKSA-N
Target: Delta(24)-sterol reductase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15392
Assay: Inhibition of DHCR24-mediated cholesterol biosynthesis in human HL60 cells assessed as inhibition of 2-[13C]acetate incorporation into newly synthesized cholesterol after 24 hrs GC/MS analysis
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 374.57, ALogP 5.13, HBA 3, HBD 1, PSA 46.53, QED 0.55
Compound (SMILES): Cc1ccccc1-c1cc2cc(CCC(=O)O)ccc2[nH]1
InChIKey: NKXJTVMUUKYFBA-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells after 24 hrs by NFAT-luciferase reporter gene assay
Measurement: EC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 279.34, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.75
Compound (SMILES): O=CC1CCN(Cc2cc(Cl)c3ccccc3n2)CC1
InChIKey: CEVKXPOHTHWFHB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured over 5 mins by UV-Vis spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 288.78, ALogP 3.3, HBA 3, HBD 0, PSA 33.2, QED 0.81
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)N3CCc4ccccc4C3)o2)cc1
InChIKey: CBLUFOBPNNUFOC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 317.39, ALogP 4.45, HBA 2, HBD 0, PSA 33.45, QED 0.7
Compound (SMILES): CCCNC(=O)c1ccc2c(ccn2-c2ncc3c(n2)N(C2CCCC2)[C@H](CC)C(=O)N3C)c1
InChIKey: QBQNTNGYPHAFJA-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition human recombinant full length His-tagged Plk1 expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 79.84 nM (pChEMBL 7.099999904632568)
Descriptors: MW 460.58, ALogP 4.06, HBA 6, HBD 1, PSA 83.36, QED 0.6
Compound (SMILES): CS(=O)(=O)c1nn(Cc2nc3cc(Cl)ccc3n2CCCO)c2cnccc12
InChIKey: ZHBRVCZEHASCGY-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of Respiratory syncytial virus Long fusion glycoprotein infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 4 days by spectrophotometric analysis
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 419.89, ALogP 2.27, HBA 8, HBD 1, PSA 102.9, QED 0.51
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3c(C)[nH]c4ccccc34)c12
InChIKey: ONTCKBVHGQBHTF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitive binding studies (see above) were carried out using the FAM labeled fluorescent probe Cpd. No. 350 to determine binding affinities of representative compounds to both BD1 and BD2 of BRD2, BRD3, and BRD4 proteins. Equilibrium dissociation constants (Id) values of Cpd. No. 350 to these six proteins were determined from protein saturation experiments by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and proteins with increasing concentrations up to full saturation. Serial dilutions of testing protein were mixed with Cpd. No. 350 to a final volume of 200 μl in the assay buffer. In order to achieve large dynamic rages, particularly for BD1 bromodomains, 100 mM phosphate buffer (pH=6.5, 0.01% Triton X-100 (Sigma, 282103) being added right before assays) was used as the assay buffer. Final Cpd. No. 350 concentration was 1.5 nM for all proteins. Plates were incubated at room temperature for 30 minutes with gentle shaking to assure equilibrium. FP values in millipolarization units (mP) were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 1 96-well, black, round-bottom plates (Thermo Scientific, Waltham, Mass.) at an excitation wavelength of 485 nm and an emission wavelength of 530 nm. Kd values of Cpd. No. 350, which were calculated by fitting the sigmoidal dose-dependent FP increases as a function of protein concentrations using Graphpad Prism 6.0 software (Graphpad Software, San Diego, Calif.), are 2.0, 2.2, 6.5, 0.6, 5.5, and 3.0 nM to BRD2 BD1 and 2, BRD3 BD1 and 2, and BDR4 BD1 and 2, respectively.
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 437.5, ALogP 6.16, HBA 5, HBD 2, PSA 92.62, QED 0.35
Compound (SMILES): CCNC(=O)CC[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIKey: JKULNQJWKJXVEF-NSHDSACASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 (Tyr110 to Asp452 residues) using Ac-Pro-Leu-Gly-S-Leu-Leu-Gly-OEt as substrate after 1 hr measured at 1 min time interval for 30 mins by microplate photometric method
Measurement: IC50 = 5340 nM (pChEMBL 5.269999980926514)
Descriptors: MW 359.36, ALogP 0.24, HBA 6, HBD 3, PSA 155.71, QED 0.42
Compound (SMILES): Cc1cc(F)cc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)c1
InChIKey: KEVFHNIGURCNTA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARgamma LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 406.41, ALogP 5.09, HBA 5, HBD 1, PSA 73.58, QED 0.48
Compound (SMILES): Cc1ccc(-c2ccc(N)c(NC(=O)C3(S(=O)(=O)c4ccc(Oc5ccc(OC(F)(F)F)cc5)cc4)CCC4(CCNCC4)C3)c2)o1
InChIKey: UOFWMUOXIQWODZ-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP10 (unknown origin) using fluorescently-labeled substrate measured every min for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 669.72, ALogP 7.23, HBA 8, HBD 3, PSA 132.89, QED 0.17
Compound (SMILES): Cl.Fc1ncccc1CN[C@@H]1[C@H]2Cc3ccccc3[C@H]21
InChIKey: IXNBTFJPUQSIGB-ONAKXNSWSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant N-terminal His/GST-tagged LSD1 (172 to 852 residues) expressed in baculovirus infected insect cells using biotin-labeled H3K4me2 (1 to 24 residues) as substrate after 1 hr by TR-FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 254.31, ALogP 2.65, HBA 2, HBD 1, PSA 24.92, QED 0.85
Compound (SMILES): Cc1cccc(C)c1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)c2cc3ccccc3o2)CSC1(C)C
InChIKey: CJJGXUSHMBZXPU-LCAOSWTRSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of protease L10F/V32I/M46I/I47V/Q58E/I84V mutant in HIV1 A17 infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect after 5 days by MTT assay
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 713.86, ALogP 3.11, HBA 8, HBD 5, PSA 184.07, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: AQDWBZRKBOUXEG-YFWBWJTRSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in HEK293 cells assessed as induction of IP3 levels using myo-[2-3H(N)]-inositol after 60 mins by SPA-based topcount assay
Measurement: EC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 1145.38
Compound (SMILES): Cc1nc(NC(=O)[C@@H](N)C(C)C)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1
InChIKey: NGKMCGDSLLOVQU-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 10 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 73.2 nM (pChEMBL 7.130000114440918)
Descriptors: MW 548.91, ALogP 5.2, HBA 7, HBD 3, PSA 127.07, QED 0.35