lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2nc3occc3c(OCCCCOc3ccccc3)c2cc1OC
InChIKey: IBUCGESUEKMSCZ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 potassium channel expressed in mouse L929 cells by whole cell patch clamp
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 393.44, ALogP 5.24, HBA 6, HBD 0, PSA 62.95, QED 0.36
Compound (SMILES): Cc1cc(=O)c2c(OCCCCOc3ccccc3)c3ccoc3cc2o1
InChIKey: BDBJKNRRGOABLZ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 potassium channel expressed in mouse L929 cells by whole cell patch clamp
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 364.4, ALogP 5.09, HBA 5, HBD 0, PSA 61.81, QED 0.43
Compound (SMILES): CC(C)(C)c1ccc(CN(Cc2cccc(CCC(=O)O)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: UETFHNPJUUNGJW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Inhibition of rat EP2 receptor expressed in HEK293 cells
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 500.06, ALogP 6.05, HBA 3, HBD 1, PSA 74.68, QED 0.39
Compound (SMILES): N#Cc1ccccc1COc1cccc2ccc(N)nc12
InChIKey: MBPMOGNYMFONSB-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 275.31, ALogP 3.27, HBA 4, HBD 1, PSA 71.93, QED 0.8
Compound (SMILES): Cc1cc(O)c(C23CC4CC(CC(C4)C2)C3)cc1-c1ccc(/C=C/C(=O)O)cc1Cl
InChIKey: HZSNUNIQSKOBFH-HWKANZROSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P28700
Assay: Transactivation of Gal4-LBD fused mouse RXRalpha (218 to 467) transfected in african green monkey CV1 cells assessed as luciferase activity at after 6 hrs by Dual-light chemiluminescent assay
Measurement: EC50 = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 422.95, ALogP 6.59, HBA 2, HBD 2, PSA 57.53, QED 0.55
Compound (SMILES): CC[N+](C)(CC)CCCNC(=O)c1cnc2c3c(cccc13)-c1ccccc1C2=O.[I-]
InChIKey: YXOHPCJRIIBKKV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 9720 nM (pChEMBL 5.010000228881836)
Descriptors: MW 402.52, ALogP 4.05, HBA 3, HBD 1, PSA 59.06, QED 0.37
Compound (SMILES): O=C(NCCCO)c1cnc2c3c(cccc13)-c1ccccc1C2=O
InChIKey: BMXUDXXKXQWPNZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 53250 nM (pChEMBL 4.269999980926514)
Descriptors: MW 332.36, ALogP 2.56, HBA 4, HBD 2, PSA 79.29, QED 0.56
Compound (SMILES): N=C(N)c1ccc2cc(C#Cc3ccc(CCN)cc3)ccc2c1
InChIKey: JLSIILVVRQGIJO-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 313.4, ALogP 3.02, HBA 2, HBD 3, PSA 75.89, QED 0.39
Compound (SMILES): Nc1ccc2cc(NC(=O)CCc3ccccc3)ccc2n1
InChIKey: QQABPHCJKNBASV-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 291.35, ALogP 3.39, HBA 3, HBD 2, PSA 68.01, QED 0.77
Compound (SMILES): O=C1NC(=S)/C(=C/c2ccc(Br)cc2)S1
InChIKey: NXUMSCUKUIKFSC-YVMONPNESA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant Tdp1 assessed as conversion of 14-mer 5'-32P-labeled 3'-phosphotyrosyl DNA substrate N14Y to 14-mer 5'-32P-labeled 3'-phosphate DNA product N14P after 15 mins by PAGE analysis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 300.2, ALogP 3.57, HBA 3, HBD 1, PSA 29.1, QED 0.63
Compound (SMILES): C[C@@H](NC(=O)c1ccc(CC2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)c1ccc(Br)cc1
InChIKey: QVDYYHWURXSNHW-HXUWFJFHSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCH1 receptor
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 535.48, ALogP 6.12, HBA 4, HBD 1, PSA 50.8, QED 0.4
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: WTJILDPFOVWTGZ-QHCPKHFHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as increase in cAMP production after 2 days by radioimmunoassay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 420.51, ALogP 3.15, HBA 5, HBD 4, PSA 90.82, QED 0.36
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3ccc(N4CCN(Cc5ccccc5)CC4)cc3)n2)s1
InChIKey: IVJHDSQPCKCYIW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 471.63, ALogP 5.02, HBA 8, HBD 2, PSA 69.21, QED 0.39
Compound (SMILES): Cc1cc(-c2ocnc2C)c2cccc(OCc3c(Cl)cncc3Cl)c2n1
InChIKey: VTDCAFXWESMUOM-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells
Measurement: IC50 = 6050 nM (pChEMBL 5.21999979019165)
Descriptors: MW 400.26, ALogP 5.79, HBA 5, HBD 0, PSA 61.04, QED 0.43
Compound (SMILES): CCc1ccc(CCNC(=O)c2c(O)c(O)cc3c(O)c(-c4c(C)cc5c(C(=O)NCCc6ccc(CC)cc6)c(O)c(O)cc5c4O)c(C)cc23)cc1
InChIKey: YZSWLOZYXMVNST-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-xL by isothermal titration calorimetry assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 728.84, ALogP 7.58, HBA 8, HBD 8, PSA 179.58, QED 0.06
Compound (SMILES): CN1C[C@H]2CCN(c3ccc(Cc4ccccc4)cc3)[C@H]2C1
InChIKey: RSDBWOAXNDPNNE-QUCCMNQESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 292.43, ALogP 3.42, HBA 2, HBD 0, PSA 6.48, QED 0.86
Compound (SMILES): CC(=O)c1ccc(-c2ccc(N3CC[C@@H]4CN(C)C[C@@H]43)cc2)cc1
InChIKey: NCLNAQYDNSHAQF-CTNGQTDRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 320.44, ALogP 3.7, HBA 3, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): O=C(NCCc1ccc(OCCN2CCCC2)c(Br)c1)c1cnco1
InChIKey: BMDVNVDRQRIMSM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 408.3, ALogP 2.88, HBA 5, HBD 1, PSA 67.6, QED 0.73
Compound (SMILES): Cc1c(C(=O)c2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2n1Cc1cccc(O[C@H](C(=O)O)C(C)C)c1
InChIKey: GDSCCLCHSVBGDJ-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha receptor expressed in african green monkey COS1 cells co-transfected with fused yeast Gal4-DBD by transactivation assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 559.97, ALogP 7.27, HBA 5, HBD 1, PSA 77.76, QED 0.22
Compound (SMILES): Cc1cc(-c2ccnn2C)c2cccc(OCc3ccncc3Cl)c2n1
InChIKey: IOAUDDRZVZJSGW-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells
Measurement: IC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 364.84, ALogP 4.57, HBA 5, HBD 0, PSA 52.83, QED 0.53
Compound (SMILES): Cc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3Sc3nccs3)c2n1
InChIKey: TUCLMUPXHWRYJT-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 480.02, ALogP 6.18, HBA 8, HBD 0, PSA 65.72, QED 0.29
Compound (SMILES): Cc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3Sc3nccn3C)c2n1
InChIKey: RJDPWRJPBCBSAD-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 476.99, ALogP 5.46, HBA 8, HBD 0, PSA 70.65, QED 0.32
Compound (SMILES): Cc1sc(NC(=S)N2CCOCC2)c(C(=O)O)c1C
InChIKey: ZGMYGRCQZBTOHM-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in multidrug resistant human 2008 cells assessed as calcein AM accumulation by fluorescence assay in presence of p-gp and BCRP inhibitor XR9577
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 300.41, ALogP 2.09, HBA 4, HBD 2, PSA 61.8, QED 0.82
Compound (SMILES): COc1ccc(-c2ccc(N3CC[C@@H]4CN(C)C[C@@H]43)cc2)cc1
InChIKey: HCKNLNORNOIIQO-XLIONFOSSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 1.514 nM (pChEMBL 8.819999694824219)
Descriptors: MW 308.43, ALogP 3.5, HBA 3, HBD 0, PSA 15.71, QED 0.86
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H](C(=O)O)[C@@H](O)C(=O)O
InChIKey: SWGKAHCIOQPKFW-JTNORFRNSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-SRC SH2 domain
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 312.23, ALogP -0.45, HBA 7, HBD 5, PSA 161.59, QED 0.27
Compound (SMILES): CC(C)CCNC(=O)c1ccc(C#Cc2ccccc2)nc1
InChIKey: KZDMXBBHQXWFSQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Agonist activity at human mGluR5 transiently transfected in BHK cells assessed as potentiation of L-glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 292.38, ALogP 3.26, HBA 2, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): O=C(NC1CCCC1)c1ccc(C#Cc2ccccc2)nc1
InChIKey: GKYRUZWYDPUSOV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Agonist activity at human mGluR5 transiently transfected in BHK cells assessed as potentiation of L-glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 290.37, ALogP 3.15, HBA 2, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): COc1ccc(Nc2nc3cc(C(N)=O)ccc3n2Cc2ccccc2C(F)(F)F)cc1F
InChIKey: VNROUTRMDOWCIR-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human kinesin spindle protein by endpoint assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 458.42, ALogP 5.09, HBA 5, HBD 2, PSA 82.17, QED 0.39
Compound (SMILES): Cc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3[S+]([O-])CC(=O)N(C)C)c2n1
InChIKey: AKQIOWLUWYTOHI-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 498.01, ALogP 3.77, HBA 7, HBD 0, PSA 96.2, QED 0.36
Compound (SMILES): Cc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3CCC(=O)N(C)C)c2n1
InChIKey: HEEVZLNXQKJFBZ-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 463.97, ALogP 4.59, HBA 6, HBD 0, PSA 73.14, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1/C=C/n1cnc2c(NC3CC3)ncnc21
InChIKey: JZXFPEJNLNNQLB-MDZDMXLPSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase by TR-FRET assay
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 478.48, ALogP 5.61, HBA 6, HBD 2, PSA 84.73, QED 0.38
Compound (SMILES): O=C(NCc1ccsc1)c1ccc(C#Cc2ccccc2)cc1
InChIKey: MCEHEJBDJPHMDU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Agonist activity at human mGluR5 transiently transfected in BHK cells assessed as potentiation of L-glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 317.41, ALogP 4.08, HBA 2, HBD 1, PSA 29.1, QED 0.72
Compound (SMILES): O=C(c1ccc(C#Cc2ccccc2)nc1)N1CCCCC1
InChIKey: LFGXHTODSVXJEF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Agonist activity at human mGluR5 transiently transfected in BHK cells assessed as potentiation of L-glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 290.37, ALogP 3.11, HBA 2, HBD 0, PSA 33.2, QED 0.76
Compound (SMILES): CC(OC(=O)c1ccc2ccccc2c1O)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIKey: GXJXAWVNCAMOFX-UHFFFAOYSA-N
Target: Ras-related C3 botulinum toxin substrate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63000
Assay: Inhibition of PDGF-BB-stimulated Rac1 activity in human aortic smooth muscle cells assessed as reduction of Rac1GTP level after 4 hrs by G-LISA
Measurement: IC50 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 420.47, ALogP 3.57, HBA 6, HBD 2, PSA 88.1, QED 0.61
Compound (SMILES): C[C@H](C1CC1)n1cc(Cl)nc(Nc2c(Cl)cc(OC(F)(F)F)cc2Cl)c1=O
InChIKey: YDWBDNCGHKINMY-SSDOTTSWSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]ovine-CRF from CRF1 receptor in rat frontal cortex by rapid filtration technique
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 442.65, ALogP 5.82, HBA 5, HBD 1, PSA 56.15, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(-c3ccc(O)cc3)cs2)cc1
InChIKey: FGKVCWDGKBIRKI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.42, ALogP 2.91, HBA 6, HBD 3, PSA 105.31, QED 0.67
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccccc3)nc3ccccc23)n[nH]1
InChIKey: QITTZHVXBHDUGY-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by coupled assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 333.42, ALogP 4.56, HBA 5, HBD 2, PSA 66.49, QED 0.54
Compound (SMILES): COC(=O)c1ccc2c(c1)nc(Nc1ccc(SC)cc1)n2Cc1ccccc1C(F)(F)F
InChIKey: CJDPIIDPHBOQDC-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human kinesin spindle protein by endpoint assay
Measurement: IC50 = 33400 nM (pChEMBL 4.480000019073486)
Descriptors: MW 471.5, ALogP 6.36, HBA 6, HBD 1, PSA 56.15, QED 0.26
Compound (SMILES): CC(=O)NCc1cncc(Cl)c1COc1cccc2c(-c3ccnn3C)cc(C)nc12
InChIKey: XBFQLOVDDVFHSX-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 435.92, ALogP 4.21, HBA 6, HBD 1, PSA 81.93, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1/C=C/n1cnc2c(Nc3ccncn3)ncnc21
InChIKey: LCNSRDIBGHOEGN-CSKARUKUSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase by TR-FRET assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 516.49, ALogP 5.57, HBA 8, HBD 2, PSA 110.51, QED 0.3
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(Cl)c(Cl)c3)nc3ccccc23)n[nH]1
InChIKey: DXMLBGPNBMGQFP-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by coupled assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 402.31, ALogP 5.86, HBA 5, HBD 2, PSA 66.49, QED 0.42
Compound (SMILES): O=C(Nc1cccc(OC(F)F)c1)c1ccccn1
InChIKey: DVMQKRGCWAAYQR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Rat PAM Potency. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  78.3 nM (pChEMBL 7.105999946594238)
Descriptors: MW 264.23, ALogP 2.94, HBA 3, HBD 1, PSA 51.22, QED 0.92
Compound (SMILES): O=C(CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)Nc1ccc2c(c1)OCCO2
InChIKey: XPLPXCULVJQDJG-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP2
Measurement: IC50 = 54200 nM (pChEMBL 4.269999980926514)
Descriptors: MW 466.56, ALogP 3.55, HBA 5, HBD 2, PSA 93.73, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(CNc2nc3cc(C(=O)O)ccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIKey: APVGOULPCXDSIS-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human kinesin spindle protein by endpoint assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 503.5, ALogP 4.82, HBA 6, HBD 2, PSA 101.29, QED 0.38
Compound (SMILES): Cc1cc(-c2ncsc2Cl)c2cccc(OCc3c(C)ccnc3Cn3cccc(C(F)(F)F)c3=O)c2n1
InChIKey: ROMRTXMEQJYJJZ-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 557, ALogP 6.83, HBA 7, HBD 0, PSA 69.9, QED 0.23
Compound (SMILES): C[C@H](C1CC1)n1cc(C#N)nc(Nc2c(Cl)cc(OC(F)F)cc2Cl)c1=O
InChIKey: KZGLLDAIKBBBJI-MRVPVSSYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]ovine-CRF from CRF1 receptor in rat frontal cortex by rapid filtration technique
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 415.23, ALogP 4.74, HBA 6, HBD 1, PSA 79.94, QED 0.74
Compound (SMILES): Cc1cc(Nc2nc(-c3ccncc3)nc3ccccc23)n[nH]1
InChIKey: LGWDGIALCCNBQU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by coupled assay
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 302.34, ALogP 3.47, HBA 5, HBD 2, PSA 79.38, QED 0.61
Compound (SMILES): NC(=O)c1cc2c(cc1F)nc(Nc1ccc(S(N)(=O)=O)cc1)n2Cc1ccccc1C(F)(F)F
InChIKey: HPIYSRNWWQVYGA-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human kinesin spindle protein by endpoint assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 507.47, ALogP 3.73, HBA 6, HBD 3, PSA 133.1, QED 0.34
Compound (SMILES): NC(=O)c1cc2nc(Nc3ccc(S(N)(=O)=O)cc3)n(Cc3ccccc3C(F)(F)F)c2cc1F
InChIKey: VANMQJZYFZAEFB-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human kinesin spindle protein by endpoint assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 507.47, ALogP 3.73, HBA 6, HBD 3, PSA 133.1, QED 0.34
Compound (SMILES): CC[C@H](COC)n1cc(Cl)nc(Nc2c(C)cc(C)cc2C)c1=O
InChIKey: ZGPMTGOZRGSUNH-CQSZACIVSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 349.86, ALogP 4.16, HBA 5, HBD 1, PSA 56.15, QED 0.85
Compound (SMILES): Cn1cccc1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: FQRDINXIBALEKR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Activity at human mGluR4 receptor expressed in CHO cells assessed as effect on calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.13, ALogP 3.58, HBA 2, HBD 1, PSA 34.03, QED 0.89
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccccn1
InChIKey: LHHAMCVPALNXOF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Rat PAM Potency. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  1250 nM (pChEMBL 5.9029998779296875)
Descriptors: MW 267.12, ALogP 3.64, HBA 2, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): CC[C@H](C1CC1)n1cc(Cl)nc(Nc2c(Cl)cc(C#N)cc2Cl)c1=O
InChIKey: MQUWREMEXPWUNV-CYBMUJFWSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]ovine-CRF from CRF1 receptor in rat frontal cortex by rapid filtration technique
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 397.69, ALogP 5.18, HBA 5, HBD 1, PSA 70.71, QED 0.75
Compound (SMILES): O=C(N1CCC2(CCCCC2)C1)C1(c2ccc(F)cc2)CC1
InChIKey: GAIHSEBPNVRXCW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 301.4, ALogP 4.04, HBA 1, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): O=C(N1CCC2(CCCCC2)C1)C1(c2ccncc2)CC1
InChIKey: NUFOPXBAXGQKLQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli by HTRF assay
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 284.4, ALogP 3.3, HBA 2, HBD 0, PSA 33.2, QED 0.83
Compound (SMILES): Cc1cc(CSC(=N)N)c(C)cc1CSC(=N)N
InChIKey: MVXKEWOQELXFTO-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Binding affinity to WNV NS2B-NS3 protease measured as change of 1H chemical shift of Thr52 and Glu101 by NMR spectroscopy
Measurement: Kd = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 282.44, ALogP 2.56, HBA 4, HBD 4, PSA 99.74, QED 0.5
Compound (SMILES): CC[C@H](C1CC1)n1cc(Cl)nc(Nc2cc(C)c(C)cc2C)c1=O
InChIKey: AIVCJNWFJCLYGU-MRXNPFEDSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 345.87, ALogP 4.93, HBA 4, HBD 1, PSA 46.92, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C/c2ccccc2F)cc1
InChIKey: DJUPOFLPZNEZRV-WOJGMQOQSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocytes carbonic anhydrase 1 by CO2 hydration assay
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 306.36, ALogP 2.13, HBA 3, HBD 1, PSA 72.52, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2ccccc2F)cc1
InChIKey: RSBCSHUOPBBKNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocytes carbonic anhydrase 1 by CO2 hydration assay
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 308.38, ALogP 1.81, HBA 3, HBD 2, PSA 72.19, QED 0.8
Compound (SMILES): O=C(NCCc1ccc(OCCN2CCOCC2)c(Br)c1)c1cc(Br)c[nH]1
InChIKey: KIBPRQLPIPLNOL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: Ki = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 501.22, ALogP 3.22, HBA 4, HBD 2, PSA 66.59, QED 0.58
Compound (SMILES): CC[C@H](C1CC1)n1cc(Cl)nc(N(CC)c2cc(C)c(C)cc2C)c1=O
InChIKey: KGUVKVMTPQMGGN-QGZVFWFLSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 373.93, ALogP 5.34, HBA 4, HBD 0, PSA 38.13, QED 0.69
Compound (SMILES): Fc1ccccc1CNCc1ccccc1
InChIKey: PHIOLPRORSUAGJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocytes carbonic anhydrase 1 by CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 215.27, ALogP 3.12, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CN1CCCC(COc2ccc(CCNC(=O)c3cc(Br)c[nH]3)cc2Br)C1
InChIKey: JXOWCQWEUUTKGW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: Ki = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 499.25, ALogP 4.23, HBA 3, HBD 2, PSA 57.36, QED 0.6
Compound (SMILES): O=C(NCCc1ccc(OCCN2CCCC2)c(Br)c1)c1ccc[nH]1
InChIKey: HDRXYFYYDJUHLJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 406.32, ALogP 3.22, HBA 3, HBD 2, PSA 57.36, QED 0.71
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC(C)(C)CCCC(C)C)cc13)N(C)S(=O)(=O)CC2
InChIKey: WICLUVROROXQTO-MFMCTBQISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SHSY5Y cells assessed as inhibition of amyloid beta-40
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 596.84, ALogP 4.88, HBA 6, HBD 3, PSA 103.67, QED 0.26
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1.[Cl-]
InChIKey: ZNHJDJYKDVGQSH-JMAPEOGHSA-M
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 764.8, ALogP 4.05, HBA 8, HBD 2, PSA 144.16, QED 0.26
Compound (SMILES): COc1cc(Br)c2c(c1)OCCN2c1nc(Cl)cn([C@H](C)C2CC2)c1=O
InChIKey: PDBXRZXKMFTCOH-SNVBAGLBSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 440.73, ALogP 4.17, HBA 6, HBD 0, PSA 56.59, QED 0.71
Compound (SMILES): CN(Cc1ccccc1)C(=O)Nc1ccccc1C(=O)O
InChIKey: AMRHUTRCTOYKEJ-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in multidrug resistant human 2008 cells assessed as calcein AM accumulation by fluorescence assay in presence of p-gp and BCRP inhibitor XR9577
Measurement: IC50 = 42600 nM (pChEMBL 4.369999885559082)
Descriptors: MW 284.31, ALogP 3.05, HBA 2, HBD 2, PSA 69.64, QED 0.91
Compound (SMILES): CN1CCCC(COc2ccc(CCNC(=O)c3ccc[nH]3)cc2Br)C1
InChIKey: WCPREIGITPAWSO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: Ki = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 420.35, ALogP 3.47, HBA 3, HBD 2, PSA 57.36, QED 0.72
Compound (SMILES): CN(C)CCOc1ccc(CCNC(=O)c2cccn2C)cc1Br
InChIKey: ONUPHPMAXVNABU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: Ki = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 394.31, ALogP 2.7, HBA 4, HBD 1, PSA 46.5, QED 0.75
Compound (SMILES): O=[N+]([O-])OC1CC2c3ccccc3C1C2O
InChIKey: VSCRBMJSUFZPPS-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human erythrocyte glutathione reductase
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 221.21, ALogP 1.21, HBA 4, HBD 1, PSA 72.6, QED 0.6
Compound (SMILES): Cc1c(Cc2cccc(OCC(=O)O)c2)c2cc(OC(F)(F)F)ccc2n1C(=O)c1ccc(Cl)cc1
InChIKey: MAPNDWGAIMFUJK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha receptor expressed in african green monkey COS1 cells co-transfected with fused yeast Gal4-DBD by transactivation assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 517.89, ALogP 6.24, HBA 5, HBD 1, PSA 77.76, QED 0.31
Compound (SMILES): Cc1cc(-n2ccnc2C)c2cccc(OCc3c(Cl)cncc3Cl)c2n1
InChIKey: GPBBIZUKTNKKJE-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 399.28, ALogP 5.32, HBA 5, HBD 0, PSA 52.83, QED 0.47
Compound (SMILES): CCN1C[C@H]2CCN(c3ccc(-c4ccc(C#N)cc4)cc3)[C@H]2C1
InChIKey: PLBKGGOLUKCRLT-CTNGQTDRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 317.44, ALogP 3.76, HBA 3, HBD 0, PSA 30.27, QED 0.86
Compound (SMILES): O=C(NCCc1ccc(OCCN2CCOCC2)c(Br)c1)c1cc(Br)cs1
InChIKey: TUHVKPCMNPVYQI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: Ki = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 518.27, ALogP 3.96, HBA 5, HBD 1, PSA 50.8, QED 0.58
Compound (SMILES): CC[C@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc32)c1)C(=O)O
InChIKey: QTNLJMSTDKBAOB-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha receptor expressed in african green monkey COS1 cells co-transfected with fused yeast Gal4-DBD by transactivation assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 545.94, ALogP 7.02, HBA 5, HBD 1, PSA 77.76, QED 0.23
Compound (SMILES): C=Cc1cn([C@H](C)C2CC2)c(=O)c(Nc2ccc(OC)nc2C(F)(F)F)n1
InChIKey: JMQYLHGZQVTSCA-SNVBAGLBSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 380.37, ALogP 4.02, HBA 6, HBD 1, PSA 69.04, QED 0.82
Compound (SMILES): CCC(CC)n1cc(Cl)nc(Nc2cc(C)c(OC)cc2C)c1=O
InChIKey: QQNVKEWLEUKSMJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 349.86, ALogP 4.63, HBA 5, HBD 1, PSA 56.15, QED 0.83
Compound (SMILES): CN(CCc1ccccc1)C(=S)Nc1ccccc1C(=O)O
InChIKey: XWHHXFLJMQCZEZ-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in multidrug resistant human 2008 cells assessed as calcein AM accumulation by fluorescence assay in presence of p-gp and BCRP inhibitor XR9577
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 314.41, ALogP 3.26, HBA 2, HBD 2, PSA 52.57, QED 0.83
Compound (SMILES): O=C(O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1
InChIKey: PPJYSSNKSXAVDB-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to purified integrin alphaVbeta3 receptor (unknown origin) incubated for 2 hrs
Measurement: IC50 = 62.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 747.83, ALogP 5.23, HBA 3, HBD 2, PSA 66.76, QED 0.42
Compound (SMILES): NC(=O)c1ccc2c(c1)nc(Nc1ccc(S(N)(=O)=O)cc1)n2C1(c2ccccc2)CC1
InChIKey: CXPSJOTWGOTXOU-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human kinesin spindle protein by endpoint assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 447.52, ALogP 3.06, HBA 6, HBD 3, PSA 133.1, QED 0.42
Compound (SMILES): CCC[C@@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc32)c1)C(=O)O
InChIKey: ZFQAHULOEMHEDO-RUZDIDTESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha receptor expressed in african green monkey COS1 cells co-transfected with fused yeast Gal4-DBD by transactivation assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 559.97, ALogP 7.41, HBA 5, HBD 1, PSA 77.76, QED 0.2
Compound (SMILES): Cc1cc(-c2cncs2)c2cccc(OCc3c(Cl)cncc3Cl)c2n1
InChIKey: BTMKNAFNOUAPOO-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 402.31, ALogP 5.95, HBA 5, HBD 0, PSA 47.9, QED 0.42
Compound (SMILES): Cc1cc(-c2cscn2)c2cccc(OCc3c(Cl)cncc3Cl)c2n1
InChIKey: GEKUROOQGKKPSR-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 402.31, ALogP 5.95, HBA 5, HBD 0, PSA 47.9, QED 0.42
Compound (SMILES): O=C(O)c1ccccc1NC(=S)N1CCNCC1
InChIKey: ADOZWALRADESMN-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in multidrug resistant human 2008 cells assessed as calcein AM accumulation by fluorescence assay in presence of p-gp and BCRP inhibitor XR9577
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 265.34, ALogP 0.99, HBA 3, HBD 3, PSA 64.6, QED 0.69
Compound (SMILES): NC(=O)c1ccc2c(c1)nc(Nc1ccc(S(N)(=O)=O)cc1)n2Cc1ccccn1
InChIKey: OUHJJJPUPZDCJG-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human kinesin spindle protein by endpoint assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 422.47, ALogP 1.97, HBA 7, HBD 3, PSA 145.99, QED 0.43
Compound (SMILES): O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1
InChIKey: BOFQWVMAQOTZIW-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of fast sodium current (INa) in Chinese Hamster Ovary (CHO) K1 cells transfected with human Nav1.5 measured using IonWorks Quattro automated patch clamp platform
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 373.37, ALogP 3.71, HBA 6, HBD 3, PSA 108.47, QED 0.5
Compound (SMILES): CC(Oc1ccnc2ccccc12)C(=O)Nc1ccc(Cl)cc1
InChIKey: QUECNCPJQOJAIV-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli TX685 assessed as NADH production by fluorescence assay in absence of 0.05% fatty acid free bovine serum albumin
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 326.78, ALogP 4.29, HBA 3, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): O=C(O)c1c[nH]c2ccc(Cc3ccccc3C(F)(F)F)cc2c1=O
InChIKey: XEDHZNGPKGEKHN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 347.29, ALogP 3.84, HBA 2, HBD 2, PSA 70.16, QED 0.76
Compound (SMILES): N[C@@H](CCC(=O)N[C@@H](CCC(=O)N(O)c1ccc(Br)cc1)C(=O)NCC(=O)O)C(=O)O.O=C(O)C(F)(F)F
InChIKey: MCKVGFOAKZUTCG-QNTKWALQSA-N
Target: Glyoxalase I (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P50107
Assay: Inhibition of yeast glyoxalase 1
Measurement: Ki = 6.17 nM (pChEMBL 8.210000038146973)
Descriptors: MW 503.31, ALogP -0.17, HBA 7, HBD 6, PSA 199.36, QED 0.17
Compound (SMILES): Clc1ccc(-n2cc(COc3ccnc4ccccc34)nn2)cc1
InChIKey: QBHZHBVIUINBIU-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli TX685 assessed as NADH production by fluorescence assay in absence of 0.05% fatty acid free bovine serum albumin
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 336.78, ALogP 4.05, HBA 5, HBD 0, PSA 52.83, QED 0.56
Compound (SMILES): Nc1ncc(/N=N/c2ccccc2)c(-c2ccc(Cl)cc2Cl)n1
InChIKey: UNJMNJFPEVJCQK-GHVJWSGMSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to ATP binding site of full length human Hsp90beta after 30 mins by fluorescence polarization assay
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 344.21, ALogP 5.45, HBA 5, HBD 1, PSA 76.52, QED 0.64
Compound (SMILES): O=C(O)c1c[nH]c2ccc(Cc3ccc(Cl)cc3)cc2c1=O
InChIKey: BOUOEHLCEHLTOO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.74, ALogP 3.47, HBA 2, HBD 2, PSA 70.16, QED 0.78
Compound (SMILES): O=C(O)c1cn(CCO)c2cc(F)c(Cc3cccc(Cl)c3Cl)cc2c1=O
InChIKey: DRDHSNVHWKKIHX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 410.23, ALogP 3.73, HBA 4, HBD 2, PSA 79.53, QED 0.67
Compound (SMILES): CCOc1ccc(-c2c(C#N)c(N)nc3sc(C(N)=O)c(N)c23)cc1
InChIKey: UOPQHPBCVYHSFF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to ATP binding site of full length human Hsp90beta after 30 mins by fluorescence polarization assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 353.41, ALogP 2.5, HBA 7, HBD 3, PSA 141.04, QED 0.66
Compound (SMILES): CNC(=O)CSc1cc(C)nc(N)n1
InChIKey: GWZRZYQFXWGKIQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to ATP binding site of full length human Hsp90beta after 30 mins by fluorescence polarization assay
Measurement: IC50 = 535000 nM (pChEMBL 3.2699999809265137)
Descriptors: MW 212.28, ALogP 0.21, HBA 5, HBD 2, PSA 80.9, QED 0.55
Compound (SMILES): C[C@H](Oc1ccnc2ccccc12)c1cn(-c2ccc(C#N)c(Cl)c2)nn1
InChIKey: NNDZRDCPXPHYAW-ZDUSSCGKSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli TX685 assessed as NADH production by fluorescence assay in absence of 0.05% fatty acid free bovine serum albumin
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 375.82, ALogP 4.48, HBA 6, HBD 0, PSA 76.62, QED 0.53
Compound (SMILES): COc1cc2c(cc1Cc1cccc(Cl)c1Cl)c(=O)c(C(=O)O)cn2CCO
InChIKey: ZXDMPBVTUADOPS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 422.26, ALogP 3.6, HBA 5, HBD 2, PSA 88.76, QED 0.63
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(OCCN(CC)CC)c(Cl)cc3Cl)nc(N)nc2s1
InChIKey: KQRDVNUCOWRFLN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of N-terminal human Hsp90-alpha ATP binding domain (2 to 236 residues) overexpressed in HEK293T cell lysate by fluorescence polarization assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 482.44, ALogP 4.72, HBA 7, HBD 2, PSA 93.37, QED 0.46
Compound (SMILES): N#Cc1cc2c(cc1Cc1cccc(Cl)c1Cl)c(=O)c(C(=O)O)cn2CCO
InChIKey: VEQFDUMJMQTGNQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 417.25, ALogP 3.46, HBA 5, HBD 2, PSA 103.32, QED 0.66
Compound (SMILES): C[C@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)ccc21
InChIKey: PPCMZJZCQJICAL-LLVKDONJSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase
Measurement: IC50 = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 389.81, ALogP 3.64, HBA 4, HBD 2, PSA 79.53, QED 0.7
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(OCC(N)=O)c(Cl)cc3Cl)nc(N)nc2s1
InChIKey: FXDPYZMMXPTNNY-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to ATP binding site of full length human Hsp90beta after 30 mins by fluorescence polarization assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 440.31, ALogP 2.86, HBA 7, HBD 3, PSA 133.22, QED 0.54
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(-c2ccccc2)cc1)NO
InChIKey: NKGRTRASISLCCZ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 306.34, ALogP 1.14, HBA 4, HBD 3, PSA 95.5, QED 0.57
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CSCCNC(=S)NCCCN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)CCCNC(=O)c5nccn5C)cn4C)cn3C)cn2C)cn1C
InChIKey: MMZZBTPPTFZCIQ-HUHCBOGFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone from human recombinant glucocorticoid receptor ligand binding domain by fluorescence polarization assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1391.71
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CSCCNC(=S)NCCCN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nccn4C)cn3C)cn2C)cn1C
InChIKey: LYCZZRYEIWCSFS-PXOKWTAISA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone from human recombinant glucocorticoid receptor ligand binding domain by fluorescence polarization assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1184.48
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CSCCNC(=S)NCCCN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3nccn3C)cn2C)cn1C
InChIKey: KXEWNEJLURZAFC-OXCBYHHRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone from human recombinant glucocorticoid receptor ligand binding domain by fluorescence polarization assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1062.35
Compound (SMILES): CC(C)ON(CC(=O)NO)S(=O)(=O)c1ccc(-c2ccc(OCc3ccc(Cl)cc3)cc2)cc1
InChIKey: DKTYDWAJILHINP-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 504.99, ALogP 4.42, HBA 6, HBD 2, PSA 105.17, QED 0.31
Compound (SMILES): CC(C)ON([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc(-c2ccc(OCc3ccc(Cl)cc3)cc2)cc1
InChIKey: UTCUOTDVVXFCLJ-AREMUKBSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 547.07, ALogP 5.45, HBA 6, HBD 2, PSA 105.17, QED 0.24
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCc1cccc(OC)c1
InChIKey: YAEGZFHEJKNYKH-NQLNTKRDSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH-mediated hydrolysis of [3H]AEA
Measurement: IC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 413.65, ALogP 7.17, HBA 2, HBD 1, PSA 38.33, QED 0.2
Compound (SMILES): CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(CCC(=O)O)n2C1
InChIKey: ZSOORNCESLXGCL-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL1-beta treated human A549 cell microsomal membrane assessed as residual enzyme activity after 1 min by measuring PGE2 level using RP-HPLC method
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 393.91, ALogP 6.08, HBA 2, HBD 1, PSA 42.23, QED 0.57
Compound (SMILES): CC(C)=CCNC(=N)NCCCCNC(=N)N
InChIKey: CQWDNBZZMTWKGD-UHFFFAOYSA-N
Target: Polyamine oxidase 1 (SINGLE PROTEIN), Zea mays
UniProt: O64411
Assay: Inhibition of maize PAO at pH 6.5 by spectrophotometry-based Dixon plot method
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 240.35, ALogP 0.33, HBA 2, HBD 6, PSA 109.81, QED 0.17
Compound (SMILES): CNCc1ccccc1-c1cccs1
InChIKey: MRKJJEJYTBOUTH-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of peptidase activity of human recombinant LTA4H expressed in Escherichia coli BL21-AI/pRARE
Measurement: IC50 = 1077000 nM (pChEMBL 2.9700000286102295)
Descriptors: MW 203.31, ALogP 3.13, HBA 2, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): CCc1nc2c(N)nc3ccccc3c2n1CCCCNS(C)(=O)=O
InChIKey: YZOQZEXYFLXNKA-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at mouse TLR7
Measurement: EC50 = 6224 nM (pChEMBL 5.210000038146973)
Descriptors: MW 361.47, ALogP 2.06, HBA 6, HBD 2, PSA 102.9, QED 0.63
Compound (SMILES): CCCCCNC(=O)[C@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c(/C=C/C(N)=O)c1)NS(C)(=O)=O
InChIKey: FSRCMOQVSVRBJH-RPAADVPWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: Ki = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 588.64, ALogP 1.4, HBA 7, HBD 5, PSA 213.27, QED 0.12
Compound (SMILES): CCCC[C@H](NC(=O)C(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c2ccccc12)NC(=O)OC)C(=O)OC
InChIKey: JWDGARVHDCCLBS-NQCNTLBGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 607.62, ALogP 3.4, HBA 8, HBD 4, PSA 188.64, QED 0.18
Compound (SMILES): O=C(O)c1cc(-c2cccc(/C=C/COc3cccc(O)c3[N+](=O)[O-])c2)on1
InChIKey: NWJKRZZSKVMUKF-HWKANZROSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 382.33, ALogP 3.75, HBA 7, HBD 2, PSA 135.93, QED 0.47