lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: NBLVVHQLQFZYNH-ONNFQVAWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase-2 preincubated for 10 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 362.41, ALogP 2, HBA 5, HBD 2, PSA 107.72, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccccc3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1
InChIKey: YECANFWMOCZDPE-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 494.6, ALogP 3.88, HBA 7, HBD 2, PSA 128.17, QED 0.38
Compound (SMILES): CCC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ncccc4n3)cc2)cc1
InChIKey: ZLSXBRDGZMYGDZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Competitive inhibition of human mTOR using 4EBP1 as substrate in presence of [33gammaP]-ATP after 120 mins by filter binding method
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 482.54, ALogP 4.77, HBA 7, HBD 2, PSA 109.34, QED 0.38
Compound (SMILES): CC(=O)N[C@H]1CSCc2cc3cc(c2)CSC[C@H](C(=O)N[C@@H](C)C(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CSC3)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: OHOYFNPMBCNOTR-QFZQKJJLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of recombinant human C-terminal 10His-tagged factor Xa (24 to 488 residues) expressed in baculovirus derived insect sf21 cells using fluorogenic Mca-RPKPVE-Nval-WRK(Dnp)-NH2 peptide as substrate by fluorescence based assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 2558.96
Compound (SMILES): Cc1cc(C)n(C[C@H]2O[C@@H](n3cnc4c(NC5CCCC5)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: KMOXXFGVTZFHKZ-WVSUBDOOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membranes after 3 hrs
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 413.48, ALogP 1.31, HBA 10, HBD 3, PSA 123.14, QED 0.57
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIKey: HLQNQERXFGPNSD-ZOOWYRFPSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Activation of recombinant human APJ receptor expressed in rat Chem-5 cells assessed as increase in Ca2+ mobilization by FLIPR Calcium 6-QF fluorescent dye based assay
Measurement: EC50 = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 1596.7
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: SPJYDEIJYHHMBB-JDFSLKTNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3R expressed in HEK293 cells after 40 mins by gamma counting method
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 1468.73
Compound (SMILES): C=CC(=O)Nc1cc(Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)cc(N2CCOCC2)c1
InChIKey: FBEFBGZRSIRLRX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR T790M/L858R double mutant (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 20 mins by HTFR assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 530.63, ALogP 5.7, HBA 7, HBD 3, PSA 95.17, QED 0.2
Compound (SMILES): CN1[C@@H](c2nc(CC(=O)O)cs2)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)C12CCCCC2
InChIKey: WGYXPUUJTJUUMD-ZQIDGUAPSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 574.51, ALogP 6.58, HBA 5, HBD 2, PSA 82.53, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)n2c(CCCC(=O)O)cc3cc(C(F)(F)F)ccc32)cc1
InChIKey: SKLCLUUFJZJTHV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of human GAL4-fused PPARdelta LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 1259 nM (pChEMBL 5.900000095367432)
Descriptors: MW 441.43, ALogP 4.31, HBA 5, HBD 1, PSA 85.6, QED 0.59
Compound (SMILES): O=C(c1ccc(F)cc1)N1CC2(CCN(C/C=C/c3ccc(Cl)cc3)CC2)c2cc(F)ccc21
InChIKey: WLWBMTWWXNCMJH-OWOJBTEDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]pentazocine from sigma1 receptor in Sprague-Dawley rat cortex membranes incubated for 120 mins by liquid scintillation counting
Measurement: Ki = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 478.97, ALogP 6.33, HBA 2, HBD 0, PSA 23.55, QED 0.44
Compound (SMILES): COc1ccc(CCNc2nc(NC(C)=O)nc3ccccc23)cc1OC
InChIKey: XLBZMPCSCLBTGH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 60 to 300 secs by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 366.42, ALogP 3.26, HBA 6, HBD 2, PSA 85.37, QED 0.67
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O
InChIKey: XLEQAIBMMUFWAP-YMNIQAILSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at mGlu8 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 363.22, ALogP 0.57, HBA 8, HBD 4, PSA 207.13, QED 0.29
Compound (SMILES): Clc1cccc(-c2nnnn2CCCN2CCC(Cc3ccccc3)CC2)c1Cl
InChIKey: BWBAPRPSAVMERY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of re-uptake of [3H]-NE at human NET expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 430.38, ALogP 4.99, HBA 5, HBD 0, PSA 46.84, QED 0.53
Compound (SMILES): CC(C)(C)OC[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: MCCWPRRTKDOMRT-KRWDZBQOSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human KDAC3 using FITC-labeled p53 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 322.41, ALogP 3.66, HBA 3, HBD 1, PSA 50.69, QED 0.94
Compound (SMILES): Fc1ccc(Nc2n[nH]c3cc(OC(F)(F)F)ccc23)cc1F
InChIKey: UIGLXZWGNZLPBE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Inhibition of full length rat TRPA1 at a holding potential of 15 mV measured after 1 min by PatchXpress electrophysiology assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 329.23, ALogP 4.48, HBA 3, HBD 2, PSA 49.94, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCN)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: URPOQHCGZQQTDZ-TZPCGENMSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in CHO cells assessed as induction of Ca2+ flux measured for 180 secs by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 1164.34
Compound (SMILES): Nc1nccc(N(Cc2ccccc2)c2ccccc2-c2cccc(-c3cnc(N4CCNCC4)nc3)c2)n1
InChIKey: FRBABIFCTILEGV-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to human TNF-alpha soluble domain assessed as decrease in complex formation with human TNFR1 extracellular domain preincubated for 1 hr followed by receptor addition measure after 2 hrs by TR-FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 514.64, ALogP 4.93, HBA 8, HBD 2, PSA 96.09, QED 0.32
Compound (SMILES): CC1(N)CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1
InChIKey: YGUFCDOEKKVKJK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 in human KYSE520 cells assessed as inhibition of ERK phosphorylation measured after 2 hrs by AlphaScreen assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 352.27, ALogP 3.35, HBA 5, HBD 2, PSA 81.06, QED 0.87
Compound (SMILES): O=C(OCc1ccccc1)N1CC[C@@H]2C[C@@H]1c1cc(N3CCN(C4CCC4)CC3)ccc12
InChIKey: VBUAEXPIFRASGV-QFQXNSOFSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-ditolylguanidine from sigma2 receptor in rat PC12 cells in presence of (+)-pentazocine by PDSP assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 431.58, ALogP 4.93, HBA 4, HBD 0, PSA 36.02, QED 0.69
Compound (SMILES): C=CC(=O)Nc1cc(Nc2n[nH]c3cc(-c4cccc5ccccc45)ccc23)c(OC)cc1N(C)CCN(C)C
InChIKey: OYXSSEAGSFYOGN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR L858R mutant cytoplasmic domain (669 to 1210 end amino acid residues) expressed in baculovirus expression system using TK peptide substrate preincubated with enzyme for 30 mins followed by substrate addition measured after 15 mins by HTRF assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 534.66, ALogP 6.26, HBA 6, HBD 3, PSA 85.52, QED 0.18
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@@](Cc5ccccc5)(O[C@@H]1[C@H]3C=C(COC(=O)Cc1ccc(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: DSDNAKHZNJAGHN-LHYNMVLISA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Binding affinity to rat TRPV1 after 45 mins by scintillation counting method
Measurement: Kd = 0.064 nM (pChEMBL 10.1899995803833)
Descriptors: MW 628.72, ALogP 4.74, HBA 9, HBD 2, PSA 120.75, QED 0.32
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CN1CC[S+]([O-])CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C1=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: MUYZQCGAZVVZBW-RIVPSNGZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to recombinant human ER-alpha LBD (301 to 553 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by fluorescence polarization assay
Measurement: Kd = 183.5 nM (pChEMBL 6.739999771118164)
Descriptors: MW 1983.34
Compound (SMILES): O=C(O)CCCCN1C(=O)[C@H](CC(=O)O)N=C(c2ccccc2)c2ccccc21
InChIKey: AQWXALQNWXWYLI-KRWDZBQOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 394.43, ALogP 2.97, HBA 4, HBD 2, PSA 107.27, QED 0.67
Compound (SMILES): O=C(NCCCc1cccc(F)c1)c1cc2ccc(O)cc2oc1=O
InChIKey: PTODCHFEJHFEOL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of recombinant human AKR1B1 using pyridine-3-aldehyde as substrate
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 341.34, ALogP 3, HBA 4, HBD 2, PSA 79.54, QED 0.55
Compound (SMILES): COCCN1C(=O)c2cc(-c3ccnc(Nc4ccnn4C)n3)[nH]c2C[C@@H]1C
InChIKey: QLNRHZIAMVVOMQ-LBPRGKRZSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human A375 cells harboring BRAF V600E mutant assessed as decrease in phosphorylated RSK levels
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 381.44, ALogP 1.98, HBA 7, HBD 2, PSA 100.96, QED 0.68
Compound (SMILES): Cc1nc(-n2nc(Nc3ccc(OCCN4CCCC4)cc3)nc2N)c2ccccc2n1
InChIKey: SDEYRLBSHUAVTK-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin stimulated INSR phosphorylation in human HeLa cells preincubated for 1 hr followed by insulin addition measured after 5 mins by Western blot analysis
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 430.52, ALogP 3.32, HBA 9, HBD 2, PSA 107.01, QED 0.46
Compound (SMILES): CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(C(O)CN2CCCCC2)c1
InChIKey: PZBKLDOCHSGKAP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 60 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 100.33 nM (pChEMBL 7)
Descriptors: MW 379.46, ALogP 2.33, HBA 6, HBD 1, PSA 82.55, QED 0.85
Compound (SMILES): CNc1cc(C2(C(=O)Nc3cc(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)CC2)ncn1
InChIKey: KGBGFESWRCPKLE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase A-Raf (SINGLE PROTEIN), Homo sapiens
UniProt: P10398
Assay: Inhibition of ARAF (unknown origin) using human His6-tagged MEK1 K97R mutant as substrate pretreated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter binding method
Measurement: IC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 503.91, ALogP 5.42, HBA 5, HBD 3, PSA 96.01, QED 0.42
Compound (SMILES): CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2(C)CCCOC2)c1O
InChIKey: LUAZWHMHXSLENT-MJTSIZKDSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human whole blood assessed as inhibition of GROalpha-stimulated CD11b upregulation preincubated for 15 mins followed by GROalpha stimulation measured after 15 mins by FITC-staining based FACS analysis
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 428.94, ALogP 3.62, HBA 5, HBD 3, PSA 104.73, QED 0.5
Compound (SMILES): CNCCN1CC(NCc2cccc(C(F)(F)F)c2)C1
InChIKey: WBYJDMKBPXSKDH-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of methyl transfer activity of PRMT6 (unknown origin) using 3H-SAM as cofactor and biotin labeled peptide substrate by scintillation proximity assay
Measurement: IC50 = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 287.33, ALogP 1.7, HBA 3, HBD 2, PSA 27.3, QED 0.83
Compound (SMILES): O=C(/C=C/c1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1)NCCO
InChIKey: WIJWHUUSJSFFPQ-SMUZHKEXSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from full-length human ERalpha receptor by scintillation counting
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 429.56, ALogP 4.77, HBA 3, HBD 3, PSA 69.56, QED 0.58
Compound (SMILES): CC(C)CN1CCC23c4cc(O)ccc4CC1C21CCC2C3[C@@H](CN2C(=O)c2ccccc2)O1
InChIKey: TWGYRBSROHRNIC-BTNQZZBKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum membrane
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 458.6, ALogP 3.99, HBA 4, HBD 1, PSA 53.01, QED 0.76
Compound (SMILES): COc1cc(OC)c(Cl)c(N2Cc3cnc(NC4CCOCC4)nc3N(C3CCN(C(=O)/C=C/CN(C)C)CC3)C2=O)c1Cl
InChIKey: VEGCSHHXEINKOV-AATRIKPKSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human recombinant His-tagged FGFR3 cytoplasmic domain (399 to 806 residues) expressed in baculovirus using Tyr-4 peptide after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 648.59, ALogP 4.45, HBA 9, HBD 1, PSA 112.6, QED 0.39
Compound (SMILES): CNCc1cc(OC)cc(OCc2ccc3ccc(N)nc3c2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: PUZGSXHZZAHIEC-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of recombinant human full-length nNOS expressed in Escherichia coli BL21(DE3) assessed as reduction in nitric oxide production using L-arginine as substrate measured for 5 mins in presence of calmodulin/10 uM H4B by hemoglobin capture assay
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 323.4, ALogP 3.12, HBA 5, HBD 2, PSA 69.4, QED 0.73
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2c(F)cccc2c(=O)n1-c1cc[nH]n1
InChIKey: DHXDHULDIFMZHS-ZETCQYMHSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human PI3K p110beta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 415.82, ALogP 2.03, HBA 9, HBD 4, PSA 153.42, QED 0.39
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O
InChIKey: PQOVOLYOYBBMRV-VNPODFCCSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Displacement of [125I]-NDP-R-MSH from mouse melanocortin receptor 3 expressed in HEK293 cells after 2 hrs by scintillation counting method
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 872.04, ALogP -3.87, HBA 12, HBD 14, PSA 314.93, QED 0.04
Compound (SMILES): COc1ccc(-c2ccc(Oc3cccc4c3CCCC4)c(NC(=O)Nc3ccccc3Cl)c2)cc1C(=O)O
InChIKey: OLUVZKHXNIKBIS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 543.02, ALogP 8.03, HBA 4, HBD 3, PSA 96.89, QED 0.22
Compound (SMILES): CC(C)[C@](C)(c1ccc(-c2cnc(N)nc2)nc1)c1noc(-c2cnn(CC(=O)N(C)C)c2)n1
InChIKey: ZWLGACPSDYMCHY-HSZRJFAPSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as reduction in LTB4 production pretreated for 15 mins followed by calcimycin addition after 30 mins by ELISA
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 461.53, ALogP 2.42, HBA 10, HBD 1, PSA 141.74, QED 0.44
Compound (SMILES): N#CC1=C(NC(=O)CN2CCN(c3ccccc3)CC2)Oc2c(c(=O)oc3ccccc23)C1c1ccccc1
InChIKey: PYZNFTSWDGPRIA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate measured for 6 mins by Ellman's method
Measurement: IC50 = 52300 nM (pChEMBL 4.28000020980835)
Descriptors: MW 518.57, ALogP 3.99, HBA 7, HBD 1, PSA 98.81, QED 0.4
Compound (SMILES): N[C@@H](CCP(=O)(O)C(NCc1ccccc1)c1cccc([N+](=O)[O-])c1)C(=O)O
InChIKey: ARDYJJNVORDHRK-BHWOMJMDSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at mGlu8 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 407.36, ALogP 2.46, HBA 6, HBD 4, PSA 155.79, QED 0.27
Compound (SMILES): Cn1nc(-c2cccc(N3CCC[C@H](N)C3)n2)c2cc(-c3cccnc3)ncc21
InChIKey: OEZSDKKFOOLHKE-INIZCTEOSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins in presence of ATP by caliper microfluidic mobility shift assay
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 385.48, ALogP 3.02, HBA 7, HBD 1, PSA 85.75, QED 0.58
Compound (SMILES): C=CC(=O)Nc1cc(Nc2n[nH]c3cc(-c4ccc(F)cc4)ccc23)c(OC)cc1N(C)CCN(C)C
InChIKey: BUVGSBCMNREXAL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR L858R mutant cytoplasmic domain (669 to 1210 end amino acid residues) expressed in baculovirus expression system using TK peptide substrate preincubated with enzyme for 30 mins followed by substrate addition measured after 15 mins by HTRF assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 502.59, ALogP 5.24, HBA 6, HBD 3, PSA 85.52, QED 0.26
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N(C)[C@@H](C)Cn2cc(-c3ccc(F)cn3)cn2)c1
InChIKey: MLMWHEAQEAOHLI-INIZCTEOSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as reduction in [Ala6,12]orexin-A-induced intracellular Ca2+ mobilization incubated for 30 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 4.39 nM (pChEMBL 8.359999656677246)
Descriptors: MW 419.46, ALogP 3.13, HBA 7, HBD 0, PSA 81.73, QED 0.48
Compound (SMILES): C[C@@H]1CN(c2nc(N3CCOCC3)c3sc(-c4cnc(N)nc4)cc3n2)C[C@H](C)O1
InChIKey: XIGIJFUSWMTGMS-BETUJISGSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human N-terminal FLAG-tagged mTOR (1362 to end residues) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ULight-4E-BP1 phosphorylation after 30 mins by lance ultra assay
Measurement: IC50 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 427.53, ALogP 2.18, HBA 10, HBD 1, PSA 102.52, QED 0.67
Compound (SMILES): Nc1n[nH]c2cccc(-c3cccc(NC(=O)C4(C(=O)Nc5ccc(Cl)c(Cl)c5)CC4)c3)c12
InChIKey: GXDCPISJCLFDGU-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 (unknown origin) after 60 mins by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 480.36, ALogP 5.48, HBA 4, HBD 4, PSA 112.9, QED 0.28
Compound (SMILES): CCCCCCNc1cc(C)nc(NCCN(C)C)n1
InChIKey: OVFGOHAKFVQYKZ-UHFFFAOYSA-N
Target: Dynamin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50570
Assay: Inhibition of dynamin 2 in human U2OS cells assessed as reduction in clathrin-mediated endocytosis by measuring transferrin-A594 uptake preincubated for 30 mins followed by Tfn-A594 addition for 8 mins by DAPI staining based HTS assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 279.43, ALogP 2.75, HBA 5, HBD 2, PSA 53.08, QED 0.65
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: VEUQHDZWZKLVDG-WVPSHMGMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 1607.84
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC1COc2ccccc2C1
InChIKey: KYPMWPBSHKBJME-SLZNLQLDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DPDPE from DOR in rat brain membranes by liquid scintillation counting analysis
Measurement: Ki = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 363.5, ALogP 4.17, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CCCC[S+]([O-])c1sc2nc(-c3nccs3)nc(-c3ccccc3)c2c1N
InChIKey: MWJPYCGSQKOHES-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: In Vitro Assay: Each compound for inhibiting enzymatic activity of recombinant 15-PGDH in an in vitro assay.
Measurement: IC50 = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 414.58, ALogP 4.97, HBA 7, HBD 1, PSA 87.75, QED 0.45
Compound (SMILES): COc1ccc(N(C)c2cnc(SCc3c(F)cccc3F)n2-c2ccc(C(F)(F)F)cc2)cc1OC
InChIKey: YTYJFQFVEOIIKC-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 535.54, ALogP 7.25, HBA 6, HBD 0, PSA 39.52, QED 0.18
Compound (SMILES): O=C(Nc1cc(Cl)c(F)c(Cl)c1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl
InChIKey: GHUZOFNHGJRMRG-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPA1 receptor (unknown origin) expressed in rat RH7777 cells assessed as inhibition of LPA-induced intracellular calcium level measured every 3.42 secs for 70 secs by Fura-2-AM dye based fluorescence assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 502.18, ALogP 4.71, HBA 4, HBD 1, PSA 75.71, QED 0.62
Compound (SMILES): O=C1C=CC(=O)c2c1ccc1c2c(=O)oc2cc(F)ccc21
InChIKey: DGJZUNQTQNHILX-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of recombinant human full length GST-tagged CDC25C expressed in Escherichia coli BL21-DE3 pLysS using 3-O-methylfluorescein phosphate as substrate after 2 hrs by fluorimetric analysis
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 294.24, ALogP 3.02, HBA 4, HBD 0, PSA 64.35, QED 0.47
Compound (SMILES): Cn1cnc(C(=O)N2CCN(C(=O)c3ccc(Nc4nc5ccccc5n5nnnc45)cc3)CC2)c1
InChIKey: YFNNDVKJUPAWSW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Binding affinity to PARP2 in human Jurkat cell extract after 45 mins by mass spectrometric analysis
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 482.51, ALogP 1.75, HBA 10, HBD 1, PSA 126.44, QED 0.41
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CN(c4nc5cc(C)ccc5o4)C[C@@H]3C2)c1
InChIKey: QLPFNAYKQHZTPZ-HDICACEKSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in HEK293 cells assessed as inhibition of orexin-induced calcium mobilization after 60 mins by FLIPR assay
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 428.5, ALogP 3.23, HBA 7, HBD 0, PSA 80.29, QED 0.5
Compound (SMILES): CNC(=O)[C@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C1CCCCC1
InChIKey: VAUVOKSOLZDEJH-XMMPIXPASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human MMP1 expressed in mouse NSO cells using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition measured immediately by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 538.65, ALogP 4.37, HBA 6, HBD 3, PSA 117.09, QED 0.29
Compound (SMILES): O=C1COC(c2ccc(/N=N/c3ccc(Cl)cc3)cc2)=NN1
InChIKey: UCYAFGXWEPZYAI-ISLYRVAYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells assessed as reduction in H2O2 production using p-tyramine as substrate pretreated for 30 mins followed by substrate addition after 30 mins by Amplex red reagent based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.73, ALogP 3.56, HBA 5, HBD 1, PSA 75.41, QED 0.88
Compound (SMILES): N[C@H]1CC[C@@H](CCNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1
InChIKey: GPWHPAPWDUMHKB-TXEJJXNPSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of recombinant human Nav1.5 expressed in HEK293 cells assessed as reduction in peak inward current at -50 mV holding potential measured after 600 secs by IonWorks Barracuda patch-clamp assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 432.97, ALogP 4.06, HBA 6, HBD 3, PSA 97.11, QED 0.61
Compound (SMILES): C[C@@H]1CN(c2cncnc2)Cc2cc(NC(=O)c3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)ccc21
InChIKey: FXWGWJNBGHQODS-LJQANCHMSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of recombinant human GST-tagged DDR2 cytoplasmic domain expressed in baculovirus expression system using Fluorescein-Poly GAT as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.59, ALogP 4.62, HBA 6, HBD 1, PSA 64.6, QED 0.53
Compound (SMILES): N#CC12CC3CC(C1)C(CC(=O)N1CC(O)C1)(c1ccc(F)cc1)C(C3)C2
InChIKey: ACTSFJJLBYICCN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 957 nM (pChEMBL 6.019999980926514)
Descriptors: MW 368.45, ALogP 3.01, HBA 3, HBD 1, PSA 64.33, QED 0.89
Compound (SMILES): Cc1nn(-c2ccccn2)c2cc(-c3ccc([C@H]4C[C@@H]4C(=O)O)cc3)ccc12
InChIKey: ZOCRWTIQNIUCSG-UXHICEINSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO-FlpIn cells after 15 mins by DMR assay
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 369.42, ALogP 4.58, HBA 4, HBD 1, PSA 68.01, QED 0.57
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(NC(=O)CCCCCCC(=O)NO)sc23)c1
InChIKey: YQRXPWCMASXVHY-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length recombinant human GST fused His6-tagged HDAC3 expressed in baculovirus infected High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate measured after 24 hrs
Measurement: IC50 = 24.71 nM (pChEMBL 7.610000133514404)
Descriptors: MW 437.53, ALogP 4.2, HBA 7, HBD 4, PSA 116.24, QED 0.16
Compound (SMILES): COc1ccc(-n2nc3c4cc(Cl)ccc4[nH]cc-3c2=O)cc1
InChIKey: YMMRGIIZANFGIG-UHFFFAOYSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro15-4313 from human GABAA receptor alpha4beta3gamma2 expressed in LTK cells preincubated for 30 secs measured every 15 mins at -60 mV holding potential by two-electrode voltage clamp assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 325.76, ALogP 3.48, HBA 4, HBD 1, PSA 59.91, QED 0.61
Compound (SMILES): Nc1ncnc2c1c(Oc1cccc(Cl)c1)nn2CC1CCCNC1
InChIKey: ALFCMIDACCFSPY-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of C-terminal His-tagged full length Toxoplasma gondii CDPK1 expressed in Escherichia coli BL21 (DE3) using syntide-2 as substrate pre-incubated for 10 mins followed by ATP addition measured after 20 mins by ELISA
Measurement: IC50 = 73.09 nM (pChEMBL 7.139999866485596)
Descriptors: MW 358.83, ALogP 2.85, HBA 7, HBD 2, PSA 90.88, QED 0.74
Compound (SMILES): CCN(CC)CC1=Cc2cn(S(=O)(=O)c3ccccc3)c3cccc(c23)O1
InChIKey: YPUNCYRZMZDDIB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 382.49, ALogP 3.95, HBA 5, HBD 0, PSA 51.54, QED 0.65
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3ccccc3F)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
InChIKey: CRMABJVOGNMWGX-DEOSSOPVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human wild type GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 572.69, ALogP 4.38, HBA 7, HBD 1, PSA 88.15, QED 0.47
Compound (SMILES): O=C(CCCCCCn1cc(-c2ncnc3[nH]ccc23)cn1)NO
InChIKey: YRRVLBINSXVLFM-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10 using fluorogenic peptide from p53 residues 379 to 382 as substrate in presence of ATP
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 328.38, ALogP 2.28, HBA 6, HBD 3, PSA 108.72, QED 0.33
Compound (SMILES): CC(C)CO/N=C1/C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54
InChIKey: RFSQMNTYZZNVQI-WPOPAZNLSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 expressed in human tsA201 cells assessed as inhibition of glycine-induced receptor activation after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 419.53, ALogP 2.73, HBA 5, HBD 0, PSA 54.37, QED 0.56
Compound (SMILES): Nc1ccc(Oc2cccc(COc3ccccc3CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)c2)cc1
InChIKey: DTDRQGUFZQNTMB-VWLOTQADSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/chimeric Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr
Measurement: EC50 = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 588.55, ALogP 4.05, HBA 10, HBD 4, PSA 189.86, QED 0.08
Compound (SMILES): CC(C)(C)OC(=O)N1CC[C@H](C(=O)Nc2cncc(Cn3c(=O)[nH]c(=O)c4ccccc43)c2)C1
InChIKey: VQJOUAFFZHWIRB-INIZCTEOSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP-1 expressed in Escherichia coli BL21 (DE3) using sheared DNA as substrate in presence of biotinylated NAD after 1 hr by ELISA
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 465.51, ALogP 2.33, HBA 7, HBD 2, PSA 126.39, QED 0.61
Compound (SMILES): C=CC(=O)Nc1cccc(Cl)c1Nc1ncc(OCc2c(Cl)cccc2Cl)cn1
InChIKey: LGRFRMBYFKGLLG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR2 (403 to 822 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.73, ALogP 5.88, HBA 5, HBD 2, PSA 76.14, QED 0.44
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2C(F)(F)F)cc1Br
InChIKey: QDMCAAJFQMTUCS-LCYFTJDESA-N
Target: LgtC (SINGLE PROTEIN), Neisseria meningitidis
UniProt: Q93EK7
Assay: Inhibition of recombinant Neisseria meningitidis glycosyltransferase LgtC using UDP-Gal/lactose as substrate preincubated for 20 mins with UDP-Gal followed by lactose addition measured after 20 mins in presence of MnCl2 by malachite green dye based colorimetric assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 425.2, ALogP 4.81, HBA 3, HBD 0, PSA 41.9, QED 0.66
Compound (SMILES): CC(=O)NC(C)c1ccc2nc(-c3ccc(Oc4cccc(OCC5CC5)c4)nc3)oc2c1
InChIKey: ODPQVXKNLIIEJW-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 expressed in SF-9 cells preincubated for 60 mins followed by addition of substrate solution containing acetyl-CoA after 30 mins by measuring malonyl 13C3-CoA by RapidFire mass spectrometry
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 443.5, ALogP 5.67, HBA 6, HBD 1, PSA 86.48, QED 0.38
Compound (SMILES): CC(=O)N1CCN(Cc2cc(-c3ccc(C(=O)c4c(F)ccc(O)c4F)s3)cc(Cl)c2O)CC1
InChIKey: JLOPPFLHAQHJCL-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta-HSD2 using [2,4,6,7-3H]-E2 as substrate after 20 mins in presence of NAD+ by RP-HPLC method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 506.96, ALogP 4.65, HBA 6, HBD 2, PSA 81.08, QED 0.49
Compound (SMILES): Nc1nc(N2CCCCC2)c2cc[nH]c2n1
InChIKey: GYQUSLPWMQDHLY-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant full length human IKKbeta expressed in baculovirus infected sf9 insect cells using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 217.28, ALogP 1.53, HBA 4, HBD 2, PSA 70.83, QED 0.76
Compound (SMILES): CCN(CCCCCCNC(=O)COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1)Cc1ccccc1
InChIKey: HZSKSONKYOBKIB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 33240 nM (pChEMBL 4.480000019073486)
Descriptors: MW 602.73, ALogP 6.06, HBA 8, HBD 1, PSA 99.47, QED 0.15
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1
InChIKey: ABEMFKBBOBRDNL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 377.32, ALogP 3.14, HBA 3, HBD 3, PSA 101.29, QED 0.72
Compound (SMILES): O=C1COc2cc(S(=O)(=O)Nc3ncns3)ccc2N1Cc1ccccc1
InChIKey: ZLQDTAHLXHGBGM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of 50% inactivated human Nav1.7alpha expressed in HEK293 cells incubated for 5 mins measured at 10 secs interval by PatchXpress automated electrophysiology method
Measurement: IC50 = 815 nM (pChEMBL 6.090000152587891)
Descriptors: MW 402.46, ALogP 2.26, HBA 7, HBD 1, PSA 101.49, QED 0.7
Compound (SMILES): Cc1c(-c2ccc(N3CCNCC3)cc2)n(C)c2nc(C(N)=O)cc(Cl)c12
InChIKey: ZMKZZRCGXNIFIA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) assessed as reduction in full length human BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 383.88, ALogP 2.71, HBA 5, HBD 2, PSA 76.18, QED 0.73
Compound (SMILES): c1cnc2[nH]cc(-c3ccnc(N4CCOCC4)n3)c2c1
InChIKey: WBZBMAXVQDWVAX-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK as substrate after 30 mins in presence of [33P]-gamma-ATP
Measurement: IC50 = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 281.32, ALogP 1.86, HBA 5, HBD 1, PSA 66.93, QED 0.78
Compound (SMILES): O=C(c1ccccc1-n1nccn1)N1C[C@@H]2CN(c3nc4cc(Cl)ccc4o3)C[C@@H]2C1
InChIKey: ANNRLQHIJKDRKG-GASCZTMLSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in HEK293 cells assessed as inhibition of orexin-induced calcium mobilization after 60 mins by FLIPR assay
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 434.89, ALogP 3.27, HBA 7, HBD 0, PSA 80.29, QED 0.49
Compound (SMILES): Cc1c(N2CC[C@](C)(O)[C@@H]2C)ccc(C#N)c1Cl
InChIKey: SNXSUBYHKSATAO-HZMBPMFUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor (unknown origin) expressed in African green monkey COS7 cells after 24 hrs by MMTV-promoter driven luciferase reporter gene assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 264.76, ALogP 2.87, HBA 3, HBD 1, PSA 47.26, QED 0.85
Compound (SMILES): O=C(N[C@H]1COCCNC1=O)c1cc(Cc2ccccc2)on1
InChIKey: SVDBBRBKNKIPIZ-AWEZNQCLSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human U937 cells assessed as reduction in TNFalpha/QVD-Oph-induced necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.33, ALogP 0.51, HBA 5, HBD 2, PSA 93.46, QED 0.86
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)c(C)c2)ncn1
InChIKey: SFVJWENBPAOGME-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of full length recombinant human N-terminal GST-tagged ERK1 expressed in Escherichia coli in presence of [gamma33P]ATP by HTRF assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 396.45, ALogP 4.55, HBA 7, HBD 3, PSA 114.2, QED 0.58
Compound (SMILES): NC(=O)c1ccc(Nc2cc(NCc3ccccc3)c(C(N)=O)cn2)cc1
InChIKey: HWYGUNZPOCDUSM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by caliper assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 361.41, ALogP 2.64, HBA 5, HBD 4, PSA 123.13, QED 0.52
Compound (SMILES): Clc1cc(-c2ccn3c(CC4CC4)nnc3c2Cl)ccc1NC1CC1
InChIKey: IIWHPWPVODSNOY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes assessed as increase in glutamate-induced [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 30 mins by Topcount scintillation counting method
Measurement: EC50 = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 373.29, ALogP 5.23, HBA 4, HBD 1, PSA 42.22, QED 0.67
Compound (SMILES): Cc1[nH]c(-c2cc(NS(C)(=O)=O)ccc2Oc2ccccc2)cc1C(N)=O
InChIKey: ZZTOGTBTPJGXNS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) expressed in human H1299 cells co-expressing HPV16-LCR/E2 after 24 hrs by Bright Glo-luciferase reporter gene assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 385.45, ALogP 3.25, HBA 4, HBD 3, PSA 114.28, QED 0.6
Compound (SMILES): Cc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2-n2ncnn2)C1
InChIKey: CHKPVFWCKNMZBQ-RHSMWYFYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H](S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in CHOK1 cell membranes
Measurement: Ki = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 403.45, ALogP 2.31, HBA 8, HBD 0, PSA 109.82, QED 0.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)NC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)CNC(=O)[C@@H](CO)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@H](CO)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CO)[C@@H](C)CC)C(=O)NC
InChIKey: WOUZFXBGAOJUKG-ZCMKTZCQSA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17342
Assay: Displacement of [125I]-human ANP from His-tagged and Fc fragment containing human NPR-3 extracellular domain expressed in FreeStyle 293 cells incubated for 2 hrs by top count method
Measurement: IC50 = 0.079 nM (pChEMBL 10.100000381469727)
Descriptors: MW 1358.56
Compound (SMILES): COc1ccc(C2(C)CCCc3nc(SCc4c(F)cccc4F)n(-c4ccc(F)cc4)c32)cc1OC
InChIKey: NQWSMZHQGAAYOL-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP accumulation after 40 mins by HTRF assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 524.61, ALogP 7.24, HBA 5, HBD 0, PSA 36.28, QED 0.24
Compound (SMILES): NP(=O)(OCCCCCOc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)N(CCCl)CCCl
InChIKey: GQKBKXCKNKSJGG-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of recombinant human His-tagged HER2 cytoplasmic domain (676 to 1255 residues) expressed in baculovirus expression system using Poly (Glu, Tyr) as substrate after 40 mins in presence of ATP by luminescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 605.3, ALogP 6.55, HBA 6, HBD 2, PSA 102.6, QED 0.11
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2ccnc3[nH]nc(C)c23)cc1
InChIKey: DCWWCTSCXLTWIE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 357.42, ALogP 4.89, HBA 3, HBD 3, PSA 82.7, QED 0.49
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1cnc2c(SSc3cccc4cc(C(=O)NCc5ccc6c(c5)OCO6)cnc34)cccc2c1
InChIKey: JCTJRDCMJZWTNM-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (unknown origin) using SCFskp2-Nedd8OG as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 674.76, ALogP 6.9, HBA 10, HBD 2, PSA 120.9, QED 0.16
Compound (SMILES): CCCCCCCCCC[C@@H]1C[C@]2(CCCO2)NC(=N)N1
InChIKey: NODTXKHXBIVQCH-NVXWUHKLSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Antagonist activity at human Nav1.2 expressed in HEK293T cells assessed as inhibition of VTD-induced tail current by whole cell patch clamp method relative to control
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 295.47, ALogP 3.91, HBA 2, HBD 3, PSA 57.14, QED 0.57
Compound (SMILES): CCn1c(C#N)ccc1-c1ccc(O)cc1F
InChIKey: JOKSTUOBIDRFAU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in African green monkey CV-1 cells after 17 hrs by ARE luciferase reporter gene assay
Measurement: EC50 = 1136.4 nM (pChEMBL 5.940000057220459)
Descriptors: MW 230.24, ALogP 2.89, HBA 3, HBD 1, PSA 48.95, QED 0.86
Compound (SMILES): CC(C)(C)SC[C@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)NO)C1=O
InChIKey: ZIAMUXVOAZMOPT-HXUWFJFHSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human KDAC6 using FITC-labeled histone H4 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 453.61, ALogP 4.45, HBA 5, HBD 2, PSA 82, QED 0.35
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCc2ccc(C(=O)O)cc2F)cc1
InChIKey: GDTAIGKUWXKNOH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluorescence photometric method
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 329.37, ALogP 3.75, HBA 2, HBD 2, PSA 66.4, QED 0.9