lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(c2cccc3c2C[C@H](CN(C)[C@H]2CCCc4cccnc42)NC3)CC1
InChIKey: VQKPLQVBEMYPHE-QPPBQGQZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in insect cells microsomes using AMMC as substrate preincubated for 30 mins followed by NADP addition and measured after 45 mins by fluorescence analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 405.59, ALogP 2.86, HBA 5, HBD 1, PSA 34.64, QED 0.85
Compound (SMILES): CCOC(=O)C[C@@H]1Cc2ccccc2C2(CCC(N3CCN(C4CCCCC4)CC3)CC2)O1
InChIKey: LCJJDFOHUJHXSV-AMWOSJAMSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 454.66, ALogP 4.67, HBA 5, HBD 0, PSA 42.01, QED 0.61
Compound (SMILES): N/C(=N\S(=O)(=O)c1ccccc1SCc1ccccc1)NNc1nc(Cl)nc(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: FCWLVTVJPMJSLM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 294.2 nM (pChEMBL 6.53000020980835)
Descriptors: MW 634.17, ALogP 2.7, HBA 10, HBD 5, PSA 207.44, QED 0.07
Compound (SMILES): Cc1ccc(CN2CC[C@@H](N3CCC(c4ccc(O)cc4)C(F)(F)C3)C2=O)cc1
InChIKey: HKJQOALDDUBRBV-BPGUCPLFSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ro 25-6981 from GluN2B receptor in Sprague-Dawley rat forebrain membranes incubated for 1 hr by topcount micro scintillation counting method
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 400.47, ALogP 3.93, HBA 3, HBD 1, PSA 43.78, QED 0.85
Compound (SMILES): Cc1[nH]c2c(N3CCC(N)(C(N)=O)CC3)c(C#N)c(C(F)(F)F)nc2c1Cl
InChIKey: SJDLSGMOAPOMGA-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b expressed in HEK293 cells coexpressing tetracyclin assessed as reduction in uptake of 33P-radiolabeled Pi incubated for 20 to 30 mins prior to substrate addition
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 400.79, ALogP 2.2, HBA 5, HBD 3, PSA 124.82, QED 0.71
Compound (SMILES): O=C(Nc1cc(Br)ccc1-c1nnn[nH]1)c1cccc(Cl)c1
InChIKey: CKDLSXMOIAJGDN-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by dynamic mass redistribution assay
Measurement: EC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 378.62, ALogP 3.53, HBA 4, HBD 2, PSA 83.56, QED 0.73
Compound (SMILES): C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)C1C/C=C(/C=O)CC(=O)OCc1cn(Cc2ccc(C(C)(C)C)cc2)nn1
InChIKey: STSFTQNHSYCMAZ-GLTLSONMSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Inhibition of human pancreatic lipase using emulsified olive oil as substrate pretreated with substrate for 5 mins followed by enzyme addition and measured after 30 mins
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 545.77, ALogP 7.37, HBA 6, HBD 0, PSA 74.08, QED 0.14
Compound (SMILES): NCc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccc(NS(=O)(=O)c5ccc(Cl)s5)cc4)nc3c2)cc1
InChIKey: DJQGHSUYOXRRKE-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding by measuring rhodanese enzyme activity after 45 mins by spectrometric analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 575.09, ALogP 5.27, HBA 8, HBD 3, PSA 144.39, QED 0.23
Compound (SMILES): FC1(F)CCC(CN(C[C@H]2Cc3c(cccc3N3CCNCC3)CN2)[C@H]2CCCc3cccnc32)CC1
InChIKey: BOKACOBDBAIIFX-NAKRPHOHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in insect cells microsomes using AMMC as substrate preincubated for 30 mins followed by NADP addition and measured after 45 mins by fluorescence analysis
Measurement: IC50 = 8450 nM (pChEMBL 5.070000171661377)
Descriptors: MW 509.69, ALogP 4.71, HBA 5, HBD 2, PSA 43.43, QED 0.59
Compound (SMILES): COc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)nc2)c(F)cn1.[Na+]
InChIKey: NVHIVSPHWIVTQD-BMUDFBNSSA-M
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 60 mins by HTRF assay
Measurement: EC50 < 0.2 nM (pChEMBL 9.699000358581543)
Descriptors: MW 462.52, ALogP 5.57, HBA 5, HBD 1, PSA 81.54, QED 0.49
Compound (SMILES): CCOc1cc(NS(C)(=O)=O)c(OCC)cc1CNC(=O)Nc1ccc(OCC)c(C(=O)NCc2ccc(OC)cc2)c1
InChIKey: PUIDQLYMFYPKAE-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of fluorescein-labeled PGC-1alpha binding to GAL4-DNA binding domain-fused human ERRalpha ligand binding domain expressed in HEK293 cells in presence of terbium chelate by TR-FRET assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 614.72, ALogP 4.51, HBA 8, HBD 4, PSA 153.32, QED 0.2
Compound (SMILES): Cc1nn(Cc2ccccc2)c2c1c(=O)oc1ccccc12
InChIKey: UWMNUEZEGPCCCJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 290.32, ALogP 3.5, HBA 4, HBD 0, PSA 48.03, QED 0.53
Compound (SMILES): CSc1cccc(Nc2nc(-c3cccc([N+](=O)[O-])c3)nc3ccccc23)c1
InChIKey: BVFBJTICMBXYKP-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of ABCG2 ATPase activity (unknown origin) expressed in baculovirus infected high5 cell membranes after 20 mins by ascorbic acid ammonia molybdate reaction based colorimetric assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 388.45, ALogP 5.67, HBA 6, HBD 1, PSA 80.95, QED 0.27
Compound (SMILES): Cc1cc(C)n2nc(-c3ccc4nc(-c5ccccc5)[nH]c4c3)nc2n1
InChIKey: FUBMEBBLWOMCRA-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE9A2 expressed in baculovirus infected Sf9 cells using cGMP as substrate pretreated for 10 mins followed by substrate addition and measured after 60 mins by kinase-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.39, ALogP 3.95, HBA 5, HBD 1, PSA 71.76, QED 0.53
Compound (SMILES): O=C(c1nn2c(c1-c1cc(F)c(Cl)cc1F)OCCC2)N1CCC1
InChIKey: LTQPXIUEDFTWNR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of full length human PDE4C1
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 353.76, ALogP 3.11, HBA 4, HBD 0, PSA 47.36, QED 0.78
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccnc3OCc3ccc(C(=O)OC)cc3)cs2)cc1
InChIKey: QOZJVJXEWQEQGR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at biotinylated HN-Avi-MBP-TCS-human RORgammat (258 to 518 residues) assessed as inhibition of biotinylated SRC-1 peptide NCOA1 (677 to 700 residues) recruitment incubated with coactivator peptide 15 mins before enzyme addition and further incubated for 1 hr by HTRF-FRET assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 550.66, ALogP 5.15, HBA 8, HBD 1, PSA 111.66, QED 0.27
Compound (SMILES): Cc1noc(C)c1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)CC[C@H]2C(=O)O)cc1
InChIKey: XAUPJOHWXCIAKH-UXHICEINSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2R expressed in Flp-InT-REx 293 cells assessed as reduction of forskolin-induced cAMP production after 30 mins by TR-FRET assay
Measurement: EC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 424.88, ALogP 5.04, HBA 4, HBD 1, PSA 83.64, QED 0.63
Compound (SMILES): O=C1/C(=C/c2cccc(OCCCCCCOc3ccc(Cl)cc3)c2)N=C2SCCCN12
InChIKey: GUVYPTUVBVOIOM-NKFKGCMQSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at recombinant human GPR18 expressed in CHO cells assessed as increase in beta-arrestin recruitment incubated for 60 mins measured for 1 sec by luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.02, ALogP 6.03, HBA 5, HBD 0, PSA 51.13, QED 0.31
Compound (SMILES): Cc1oc2c(c1C(=O)Oc1ccc(C#N)cc1)C(=O)c1ncccc1C2=O
InChIKey: XUGFQEYANQKCMK-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of human TDP2 expressed in TDP2 deficient chicken DT40 whole cell extracts using TY19 DNA as substrate after 15 mins by by PAGE analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 358.31, ALogP 2.85, HBA 7, HBD 0, PSA 110.26, QED 0.4
Compound (SMILES): COc1cc(-n2cc(CN3CCC(C)CC3)nn2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: YGYGMNYVMRIARK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of recombinant human N-terminal GST-tagged ROS1 cytoplasmic domain (1883 to 2347 residues) expressed in baculovirus expression system using peptide substrate after 1 hr by mobility shift assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 611.17, ALogP 5.62, HBA 11, HBD 2, PSA 127.16, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)o1)C(=O)NCCN
InChIKey: BKFQDASOGHAZSH-QFIPXVFZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human MMP1 expressed in mouse NS0 cells using Knight substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 509.63, ALogP 2.64, HBA 7, HBD 4, PSA 143.11, QED 0.24
Compound (SMILES): CC[C@H](N)C(=O)Nc1nc(C)c(-c2cnc(Cl)c(NS(=O)(=O)c3ccccc3)c2)s1
InChIKey: HALBCWFZUWLZIA-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 82.1 nM (pChEMBL 7.090000152587891)
Descriptors: MW 465.99, ALogP 3.64, HBA 7, HBD 3, PSA 127.07, QED 0.46
Compound (SMILES): CCS(=O)(=O)c1ccc(C(NC(C)=O)C(=O)Nc2cc(-c3cc(C#N)cc(F)c3OC)cs2)cc1
InChIKey: YOJMBDUWFJVSKK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at biotinylated HN-Avi-MBP-TCS-human RORgammat (258 to 518 residues) assessed as inhibition of biotinylated SRC-1 peptide NCOA1 (677 to 700 residues) recruitment incubated with coactivator peptide 15 mins before enzyme addition and further incubated for 1 hr by HTRF-FRET assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 515.59, ALogP 4.04, HBA 7, HBD 2, PSA 125.36, QED 0.47
Compound (SMILES): N#Cc1cc(COC(=O)N2C[C@@H]3[C@@H](CNC(=O)c4ccc5[nH]c(=O)oc5c4)[C@@H]3C2)cc(OC(F)(F)F)c1
InChIKey: UZACNQFBQYNUEF-NNZMDNLPSA-N
Target: Autotaxin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64610
Assay: Inhibition of ATX in rat whole blood using LPA 17:0 as substrate after 1 hr by LC-MS/MS analysis
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 516.43, ALogP 3.14, HBA 7, HBD 2, PSA 137.66, QED 0.51
Compound (SMILES): O=S1(=O)c2ccc(Oc3cc(F)cc(F)c3)c(C(F)F)c2C(O)C1(F)F
InChIKey: FBBOQBWKDLBPEF-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Antagonist activity at HIF-2alpha in human 786-O cells co-expressing HIF responsive element after 24 hrs by ONE-Glo luciferase reporter gene assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 398.28, ALogP 4.11, HBA 4, HBD 1, PSA 63.6, QED 0.79
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3-c3cccc(NS(C)(=O)=O)c3)n(-c3ccccc3)c(=O)c12
InChIKey: LCVQUFNGYSNDJN-KRWDZBQOSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal His6-tagged full length p110alpha/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 530.61, ALogP 3.38, HBA 10, HBD 3, PSA 149.3, QED 0.29
Compound (SMILES): CN(C)C(=O)Oc1cccc2c1cc(C(=O)NCCOCCOCCN1C(=O)c3ccccc3C1=O)c[n+]2C.O=S(=O)([O-])C(F)(F)F
InChIKey: LFGCRRHRHMMUPN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocytes AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 535.58, ALogP 1.78, HBA 7, HBD 1, PSA 118.36, QED 0.23
Compound (SMILES): Cc1ccc(/C=N/NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1
InChIKey: SPGUGSNGQBCSCH-MFKUBSTISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-B inhibitor deprenyl by Amplex red dye-based fluorescence assay
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 447.52, ALogP 3.58, HBA 5, HBD 2, PSA 99.07, QED 0.46
Compound (SMILES): Cc1oc2c(c1C(=O)Oc1ccccc1)C(=O)c1ncccc1C2=O
InChIKey: YXSVLRFIGPDDAD-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of human TDP2 expressed in TDP2 deficient chicken DT40 whole cell extracts using TY19 DNA as substrate after 15 mins by by PAGE analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 333.3, ALogP 2.98, HBA 6, HBD 0, PSA 86.47, QED 0.41
Compound (SMILES): CNCCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=S)Nc1ccc(C2=C3C=CC(O)=CC3Oc3cc(O)ccc32)c(C(=O)O)c1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O
InChIKey: ZVOPFMUFRSCEPA-PTJCNLTQSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Binding affinity to G9a (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Kd = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 1966.21
Compound (SMILES): NCc1cccc(-c2cccc(NC(=O)Cc3ccccc3)c2)c1
InChIKey: RDQYXXHBUJMECQ-UHFFFAOYSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of recombinant complement factor D catalytic domain (unknown origin) using Z-Lys-thiobenzyl as substrate pretreated for 1 hr followed by substrate addition by 2,4-dinitrobenzenesulfonyl-2,7-desmethyl-fluorescein probe based spectrofluorimetric thioesterolysis assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 316.4, ALogP 3.99, HBA 2, HBD 2, PSA 55.12, QED 0.75
Compound (SMILES): Cc1nc(NC(=O)[C@@H](N)C(C)C)sc1-c1cnc(Cl)c(NS(=O)(=O)c2cccc(Cl)c2)c1
InChIKey: KHMOZFRBDKRVPL-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 307.5 nM (pChEMBL 6.510000228881836)
Descriptors: MW 514.46, ALogP 4.54, HBA 7, HBD 3, PSA 127.07, QED 0.4
Compound (SMILES): O=C(CCCCC1CCSS1)NCc1cn(CCCCCOc2ccc3cc(-c4ccc(Br)cc4)c(=O)oc3c2)nn1
InChIKey: SYADBORNUTUMAG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 671.68, ALogP 7.39, HBA 9, HBD 1, PSA 99.25, QED 0.08
Compound (SMILES): Nc1nncn1-c1ccccc1
InChIKey: IDNHWGLZSOOKAT-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 assessed as decrease in conversion of L-tryptophan to N-formylkynurenine preincubated for 5 mins followed by 0.2 mM substrate addition measured after 15 mins by RapidFire mass spectrometry based fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 160.18, ALogP 0.85, HBA 4, HBD 1, PSA 56.73, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC2(c3ccccc3)CC2)cc1
InChIKey: HENRNMCHZQKIBC-SANMLTNESA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 expressed in human HL60 cells assessed as induction of calcium mobilization measured every 5 secs for 240 secs by Fluo-4-AM dye based fluorometric method
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 482.58, ALogP 4.76, HBA 3, HBD 4, PSA 95.25, QED 0.28
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](NC(=O)c2cccnc2)CC[C@H]3[C@H]1C5
InChIKey: FRBIHCJATSYNBN-NXASZBTQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [125I]BNtxA from mouse KOR expressed in CHO cell membranes after 90 mins by filter binding assay
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 391.47, ALogP 2.25, HBA 5, HBD 2, PSA 74.69, QED 0.82
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCC(=O)O)c(Cl)cc1Cl
InChIKey: AZHHAHHRNOQVSO-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Binding affinity to recombinant human carbonic anhydrase 3 (4 to 260 residues) expressed in Escherichia coli BL21 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 45500 nM (pChEMBL 4.340000152587891)
Descriptors: MW 355.2, ALogP 1.24, HBA 4, HBD 3, PSA 126.56, QED 0.66
Compound (SMILES): C=CC(=O)Nc1ccc(-c2ccc(NC(=O)Nc3ccc(C)c(Cl)c3)cc2)cn1
InChIKey: UVHLKFVTSZBBCD-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2 (unknown origin) after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 406.87, ALogP 5.48, HBA 3, HBD 3, PSA 83.12, QED 0.49
Compound (SMILES): Cc1cc(Cl)ccc1-c1c(C(=O)N2CCC2)nn2c1OCCC2
InChIKey: BLUWLSQGJDRYLP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of full length human PDE4C1
Measurement: IC50 = 653 nM (pChEMBL 6.179999828338623)
Descriptors: MW 331.8, ALogP 3.14, HBA 4, HBD 0, PSA 47.36, QED 0.85
Compound (SMILES): O=C(c1cc(Br)c(O)cc1O)N1Cc2ccccc2C1
InChIKey: OTKZPCDLOLLPPV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-GDA from Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 334.17, ALogP 3.02, HBA 3, HBD 2, PSA 60.77, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCNC[C@H]2Cc2ccccc2)cc1
InChIKey: GRIQMCZUTORETQ-MRXNPFEDSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human membrane-anchored carbonic anhydrase 4 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 359.45, ALogP 0.99, HBA 4, HBD 2, PSA 92.5, QED 0.85
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2c(F)cc(CN3CCN(C(C)C)CC3)cc2F)c1
InChIKey: QFCLMLFVMQVPLZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of GST-tagged PI3Kdelta PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 602.71, ALogP 3.59, HBA 9, HBD 1, PSA 100.13, QED 0.39
Compound (SMILES): CCC(CC)Nc1nc(Nc2cc(N3C[C@@H]4C[C@H]3CN4C)cnc2F)ncc1C
InChIKey: LNYVHFPZLPUCOL-IRXDYDNUSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (831 to 1132 residues) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate after 10 mins by caliper assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 399.52, ALogP 3.56, HBA 7, HBD 2, PSA 69.21, QED 0.69
Compound (SMILES): O=C(O)C(F)(F)F.O=C1CC[C@@]2(C=CNC3=C2C2=NCCc4c[nH]c(c42)C3=O)C=C1Br
InChIKey: PYPXMVIZEKXZPO-GMUIIQOCSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Reversible competitive inhibition of equine serum BChE using acetylthiocholine iodide as substrate measured over 5 mins by Ellman's method
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 384.23, ALogP 2.56, HBA 4, HBD 2, PSA 74.32, QED 0.72
Compound (SMILES): CN1CCC(Nc2ccc(-c3n[nH]c4c3CN(S(=O)(=O)c3c(Cl)cccc3Cl)CC4)cc2)CC1
InChIKey: QKAOHFAINNLQDC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human GST-tagged FLT3 preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by Hot-SpotSM kinase assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 520.49, ALogP 4.64, HBA 5, HBD 2, PSA 81.33, QED 0.51
Compound (SMILES): N#CCO[C@H](C(=O)O)[C@@H](N)C(=O)O
InChIKey: GJJKATZBLBTZJD-DMTCNVIQSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of human EAAT1 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 188.14, ALogP -1.61, HBA 5, HBD 3, PSA 133.64, QED 0.47
Compound (SMILES): CC(Oc1cccnc1Nc1cnn(C)c1)c1cccc(C(=O)NCc2ccc(F)cc2)c1
InChIKey: QKGZJNMEPFPAOJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of recombinant human GST-tagged ROS1 expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.5, ALogP 4.77, HBA 6, HBD 2, PSA 81.07, QED 0.41
Compound (SMILES): [3H]C(CN(Cc1ccc(CC(=O)O)cc1)C(=O)c1cc(OC)c(C)c(OC)c1)C([3H])c1ccccc1
InChIKey: WGABOZPQOOZAOI-CFVHTYOOSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Binding affinity to recombinant human LPA1 expressed in CHO cell membranes measured after 1 hr by scintillation counting method
Measurement: Kd = 6.54 nM (pChEMBL 8.180000305175781)
Descriptors: MW 461.56, ALogP 4.91, HBA 4, HBD 1, PSA 76.07, QED 0.44
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1cc(Br)c(OCc2ccc(C(=O)O)cc2)c(Br)c1
InChIKey: HDESYCKIVOTMPG-UHFFFAOYSA-N
Target: Histone acetyltransferase GCN5 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03330
Assay: Binding affinity to yeast GCN5 (99 to 262 residues) expressed in Escherichia coli BL21 (DE3) by SPR analysis
Measurement: Kd = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 657.4, ALogP 7.46, HBA 5, HBD 2, PSA 92.7, QED 0.35
Compound (SMILES): COc1ccc(-c2nnc(SC3=CS(=O)(=O)c4ccccc43)o2)cc1
InChIKey: WPSROWHLUYGOLG-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of recombinant human His-tagged IMPDH1 expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 372.43, ALogP 3.62, HBA 7, HBD 0, PSA 82.29, QED 0.69
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(NC(=O)Cc2ccc(F)cc2)cn1
InChIKey: UILCCVKVTDINGS-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 382.37, ALogP 3.38, HBA 4, HBD 3, PSA 97.11, QED 0.59
Compound (SMILES): COc1cc(F)c(-c2c(C)nn3c(C(F)(F)F)cc(C)nc23)c(F)c1
InChIKey: BMRIPGPHKZAYRU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70579
Assay: Positive allosteric modulation of rat mGlu8 receptor expressed in HEK cells co-expressing Galphai5 assessed as increase in glutamate-induced calcium flux incubated for 142 secs followed by glutamate addition measured after 120 secs by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 357.28, ALogP 4.32, HBA 4, HBD 0, PSA 39.42, QED 0.64
Compound (SMILES): Cl.Cl.NCc1ccc(-c2cnccc2-c2ccco2)s1
InChIKey: LMYDMIZXQHWMQE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 256.33, ALogP 3.53, HBA 4, HBD 1, PSA 52.05, QED 0.78
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)c2sc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc2N)cc1
InChIKey: VYWMWKFIDRIEPP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using DYRKtide as substrate by ATP regenerative NADH consuming assay
Measurement: Ki = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 492.61, ALogP 3.58, HBA 9, HBD 3, PSA 112.82, QED 0.32
Compound (SMILES): N#Cc1c(CN2CCN(CCc3ccccc3)CC2)cn2ccccc12
InChIKey: MZCGNTZTYZJMJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5-HT2A (unknown origin) expressed in membranes after 90 mins by scintillation counting method
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 344.46, ALogP 3.17, HBA 4, HBD 0, PSA 34.68, QED 0.71
Compound (SMILES): O=C(c1cc(-c2ccccc2)c(O)cc1O)N1Cc2ccccc2C1
InChIKey: GSGAWSDJDQVBAJ-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Displacement of FITC-GDA from recombinant canine Grp94 expressed in baculovirus infected Sf21 insect cells after 24 hrs by fluorescence polarization assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 331.37, ALogP 3.92, HBA 3, HBD 2, PSA 60.77, QED 0.75
Compound (SMILES): CN(CCCNC(=O)c1cccc(Br)c1)Cc1ccccc1
InChIKey: CYOAKAJZFCMXHY-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from S2R in human Jurkat cell membranes after 1 hr in presence of (+)-pentazocine by liquid scintillation counting
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 361.28, ALogP 3.7, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): COc1cc(-c2c[nH]c3ncnc(N[C@@H](C)c4nn5ccc(C)c5c(=O)n4-c4ccccc4)c23)ccc1O
InChIKey: RXZWDJAMFHLGND-KRWDZBQOSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal His6-tagged full length p110alpha/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 507.55, ALogP 4.62, HBA 9, HBD 3, PSA 122.36, QED 0.3
Compound (SMILES): N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCC(C(=O)Nc5ccc(C(=O)NO)cc5)CC4)cc3)n2)cc1
InChIKey: JLPAUANRCPVAJC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant HDAC1 expressed in baculovirus expression system using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 590.64, ALogP 4.11, HBA 9, HBD 5, PSA 172.37, QED 0.11
Compound (SMILES): COc1ccccc1CNCCCCCOC(=O)Nc1cc(Cl)nc(Cl)c1
InChIKey: NXDHXDOGBRDRPD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Mixed inhibition of electric eel AChE using acetylthiocholine iodide as substrate measured from 0.5 to 1.5 mins by Dixon plot analysis
Measurement: Ki = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 412.32, ALogP 4.91, HBA 5, HBD 2, PSA 72.48, QED 0.43
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)Nc2ccc(F)cc2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: USOPQAMJMCACKQ-IPMKNSEASA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus duck/Guangdong/674/2014(H5N6) neuraminidase using 4-MU-NANA as substrate pre-incubated for 10 mins followed by substrate addition measured after 40 mins by fluorescence assay
Measurement: IC50 = 16270 nM (pChEMBL 4.789999961853027)
Descriptors: MW 377.46, ALogP 2.5, HBA 4, HBD 3, PSA 93.45, QED 0.68
Compound (SMILES): C=CC(=O)Nc1cccc(-c2ccc(NC(=O)Nc3ccc(F)cc3)cc2)n1
InChIKey: JHYRJYHRCWBUKR-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2 (unknown origin) after 4 hrs by ADP-Glo assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 376.39, ALogP 4.66, HBA 3, HBD 3, PSA 83.12, QED 0.57
Compound (SMILES): CCn1c(=O)/c(=C2\Sc3cc(Br)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccc(C(F)(F)F)o1.[Cl-]
InChIKey: MOPPDJNWKMVDHQ-QPNALZDCSA-M
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Binding affinity to human HSC70 Y149A mutant after 2 hrs by fluorescence shift assay
Measurement: Kd = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 601.52, ALogP 4.84, HBA 7, HBD 0, PSA 42.26, QED 0.31
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CN2C(=O)NC(C)(c3ccccc3)C2=O)CC1.Cl
InChIKey: NOYSZLSEXTUJPR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7BR expressed in HEK293 cell membranes after 1 hr by Microbeta scintillation counting method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 438.53, ALogP 1.65, HBA 6, HBD 2, PSA 85.35, QED 0.64
Compound (SMILES): COC(=O)[C@@]12C=C[C@@H](CC(=O)Nc3ccc(N4CCOCC4)cc3)C[C@@H]1CC(C)=C[C@H]2/C=C(\Cl)c1ccc(C(=O)O)cc1
InChIKey: KLIMEHIDGTXBES-YQLORXPGSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 homolog (SINGLE PROTEIN), Mus musculus
UniProt: P97287
Assay: Inhibition of FITC-Ahx-Bid-OH binding to mouse DN150/DC25 Mcl-1 after 2 hrs by fluorescent polarization assay
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 605.13, ALogP 6.15, HBA 6, HBD 2, PSA 105.17, QED 0.28
Compound (SMILES): CC(C)=C[C@H]1Oc2cc(O)ccc2-c2oc3c4c(cc(O)c3c(=O)c21)OC(C)(C)C=C4
InChIKey: GDQXJMLXEYSICD-LJQANCHMSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human PDE9A2 catalytic domain (181 to 506 residues) expressed in Escherichia coli strain BL21 using [3H]cAMP as substrate after 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 418.45, ALogP 5.46, HBA 6, HBD 2, PSA 89.13, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N1Cc2cc(O)ccc2C[C@H]1C(=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: LAXNUUZESMQNGO-QVWIHFFISA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in HEK293 cells assessed as induction of IP3 levels using myo-[2-3H(N)]-inositol after 60 mins by SPA-based topcount assay
Measurement: EC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 1181.37
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccccc2)[C@@H](O)[C@H]1O
InChIKey: WWOOWAHTEXIWBO-QFRSUPTLSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 complex (unknown origin) expressed in Sf9 insect cells using SGRGKGGKGLGKGGAKRHRKVLRDK-Biotin as substrate by surface plasmon resonance assay
Measurement: Kd = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 342.36, ALogP 0.37, HBA 8, HBD 4, PSA 126.65, QED 0.54
Compound (SMILES): C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)C1C/C=C(/C=O)CC(=O)OCc1cn(Cc2ccccc2)nn1
InChIKey: LDGTVMYPGJZJBD-DZWZLWQGSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Inhibition of human pancreatic lipase using emulsified olive oil as substrate pretreated with substrate for 5 mins followed by enzyme addition and measured after 30 mins
Measurement: IC50 = 9150 nM (pChEMBL 5.039999961853027)
Descriptors: MW 489.66, ALogP 6.07, HBA 6, HBD 0, PSA 74.08, QED 0.18
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCC(C(=O)NCCCCC(=O)NO)CC4)cc3)n2)cc1
InChIKey: DTXGOEIYJUXQHG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant HDAC1 expressed in baculovirus expression system using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 581.7, ALogP 3.27, HBA 9, HBD 5, PSA 165.65, QED 0.12
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: PSOWSYKLORQYEO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant HDAC1 expressed in baculovirus expression system using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 466.55, ALogP 4.56, HBA 7, HBD 3, PSA 105.4, QED 0.36
Compound (SMILES): COC(=O)c1cc(OC)c2c(c1-c1c(C(=O)NCCCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc(OC)c3c1OCO3)OCO2
InChIKey: AVQNAJUSQIGOFZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every minute by Ellman's method
Measurement: IC50 = 8.63 nM (pChEMBL 8.0600004196167)
Descriptors: MW 739.87, ALogP 8, HBA 11, HBD 2, PSA 135.7, QED 0.08
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)Nc3ccccc3N)CCC3(CCNCC3)C2)cc1Cl
InChIKey: HFQHPOGEBAOEFR-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) using fluorescently-labeled substrate measured every min for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.01, ALogP 3.64, HBA 6, HBD 3, PSA 110.52, QED 0.57
Compound (SMILES): COc1cc2c(cc1OC)CN(C1CCC3(CC1)O[C@H](CCO)Cc1ccccc13)CC2
InChIKey: LETPUYKGMCRTEV-WVJBAYLNSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membranes incubated for 120 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 437.58, ALogP 4.22, HBA 5, HBD 1, PSA 51.16, QED 0.76
Compound (SMILES): C=C1CC[C@H]2[C@@](C)(CCC(=O)[C@@]2(C)CO[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(C)=O
InChIKey: SCPKTCVWVMYYAV-DQVLGKLOSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 stimulated STAT3 activation in human AD293 cells incubated with IL-6 for 16 hrs followed by compound addition measured after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 990 nM (pChEMBL 6)
Descriptors: MW 504.74
Compound (SMILES): COC(=O)Cc1c(C)c2ccc(OCC(=O)c3ccccc3)cc2oc1=O
InChIKey: DTBRXBWCRWFKIC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 366.37, ALogP 3.08, HBA 6, HBD 0, PSA 82.81, QED 0.38
Compound (SMILES): CN(CCCNC(=O)c1cc(Cl)cc(Cl)c1)Cc1ccccc1
InChIKey: KXRBNMSGFUSFLX-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from S2R in human Jurkat cell membranes after 1 hr in presence of (+)-pentazocine by liquid scintillation counting
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 351.28, ALogP 4.25, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): O=C(O)CCc1cc(F)c(OCc2c(-c3ccccc3)nsc2C(F)(F)F)c(F)c1
InChIKey: XUHRXSDKGXPQFW-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at PK-tagged human GPR120 long isoform expressed in CHOK1 cells co-expressing EA-tagged beta-arrestin assessed as beta-gal enzyme complex formation after 90 mins by enzyme fragment complementation assay
Measurement: EC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 443.39, ALogP 5.7, HBA 4, HBD 1, PSA 59.42, QED 0.48
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=S)Nc4cc(OC(F)(F)F)ccc4Br)cc3)c12
InChIKey: OOZBLQPABHWRKB-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2 (unknown origin) after 4 hrs by ADP-Glo assay
Measurement: IC50 = 4.85 nM (pChEMBL 8.3100004196167)
Descriptors: MW 522.35, ALogP 6.28, HBA 4, HBD 4, PSA 87.99, QED 0.24
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(NC(C)=O)cc2)[C@H]1NC(C)=O
InChIKey: LKCQZWPCJQMSBJ-BHDDXSALSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Babol/36/2005(H3N2)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 to 60 mins by chemiluminescence assay
Measurement: IC50 = 10.91 nM (pChEMBL 7.960000038146973)
Descriptors: MW 431.53, ALogP 2.6, HBA 5, HBD 4, PSA 116.76, QED 0.45
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc2c(c1)N(C(=O)CN1CCOCC1)CC2)c1ccccc1
InChIKey: FGFZBTQWDLZHSI-ZIADKAODSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant RET (unknown origin) by off-chip mobility shift assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 538.6, ALogP 3.63, HBA 7, HBD 2, PSA 100.21, QED 0.37
Compound (SMILES): Cc1cc(N2CCN(c3nc(Cl)nc(Nc4ccccc4F)n3)CC2)n2ncnc2n1
InChIKey: AVSHVVVPQDPTEP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by spectroscopy based Ellman's method
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 440.87, ALogP 2.48, HBA 10, HBD 1, PSA 100.26, QED 0.51
Compound (SMILES): Cc1nnn2c1-c1ccc(-c3ccc(N)nc3)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: PUTQASIWNBKTDJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of human His-tagged Brd2 bromodomain 2 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 402.89, ALogP 4.7, HBA 6, HBD 1, PSA 72.86, QED 0.53
Compound (SMILES): COC(=O)N1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: VZGNAZRFVZVYHM-DRDPLEBGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOR expressed in African green monkey COS1 cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 814 nM (pChEMBL 6.090000152587891)
Descriptors: MW 329.35, ALogP 1.33, HBA 5, HBD 2, PSA 79.23, QED 0.7
Compound (SMILES): Cc1[nH]c2c(N3CCC4(CCN(C)C4=O)CC3)c(C#N)c(C(F)(F)F)nc2c1Cl
InChIKey: KJBUIRNAMPCKPL-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b expressed in HEK293 cells coexpressing tetracyclin assessed as reduction in uptake of 33P-radiolabeled Pi incubated for 20 to 30 mins prior to substrate addition
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 425.84, ALogP 3.86, HBA 4, HBD 1, PSA 76.02, QED 0.75
Compound (SMILES): CCCNS(=O)(=O)c1ccc(Nc2ncc3c(n2)N(c2ccn(C)n2)C(CC)C(=O)N3C)cc1
InChIKey: FMCBJKDUHHIOQB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition human recombinant full length His-tagged Plk1 expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 460.1 nM (pChEMBL 6.340000152587891)
Descriptors: MW 484.59, ALogP 2.54, HBA 9, HBD 2, PSA 125.35, QED 0.5
Compound (SMILES): Cc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NC4CCCCC4C)CC3)s2)cn1
InChIKey: KAUPFNDRYSGICT-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated with cells followed by SAG addition measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 493.68, ALogP 4.56, HBA 8, HBD 2, PSA 87.97, QED 0.5
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](/C=N/NC(=O)c4ccc(Cl)cc4)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: OEHVHHQVHKQJSM-TXUNDIFXSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as reduction in [14C]AMG uptake after 1 hr by microbeta counting method
Measurement: EC50 = 4091 nM (pChEMBL 5.389999866485596)
Descriptors: MW 559.45, ALogP 3.92, HBA 7, HBD 4, PSA 120.61, QED 0.25
Compound (SMILES): O=C(O)[C@@H](Cc1ccc(F)cc1)[C@@H]1CO1
InChIKey: DLXNRUUQYRZAOY-UWVGGRQHSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A using N-(4-methoxyphenylazoformyl)-Phe-OH as substrate preincubated for 2 mins followed by susbtrate addition measured for 15 mins at 30 secs interval
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 210.2, ALogP 1.47, HBA 2, HBD 1, PSA 49.83, QED 0.77
Compound (SMILES): COc1ccc(C(=O)NCCCN(C)Cc2ccccc2)cc1
InChIKey: DJEAVYPAPNVIRK-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from S2R in human Jurkat cell membranes after 1 hr in presence of (+)-pentazocine by liquid scintillation counting
Measurement: Ki > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 312.41, ALogP 2.95, HBA 3, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)cc2[nH]ncc12)C1CC1
InChIKey: LGTKGILKEJZNRH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) after 1 hr by fluorescence polarization assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 277.33, ALogP 3.58, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(CCNc3ncnc4oc(-c5ccccc5)c(Cl)c34)cc2)c1
InChIKey: HRBFUNRZFJWHLJ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant full length Aurora-B (1 to 344 residues) expressed in Sf9 cells after 90 mins by kinase-glo luminescence assay
Measurement: IC50 = 74.9 nM (pChEMBL 7.130000114440918)
Descriptors: MW 497.99, ALogP 7.15, HBA 5, HBD 3, PSA 92.08, QED 0.22
Compound (SMILES): CN1CCC[C@H]1CC(=O)N[C@H]1c2ccccc2C[C@@H]1NC(=O)c1ccc2c(ccn2C)c1
InChIKey: OSIIUGZHTBWPNO-XTJBDQBJSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor assessed as intracellular myo-IP1 secretion after 90 mins by HTRF analysis
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 430.55, ALogP 3.17, HBA 4, HBD 2, PSA 66.37, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)CNC(=O)c2cc(C(C)C)c(O)cc2O)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: GEYQHFAVEHANKQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK L1196M mutant (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 683.19, ALogP 5.71, HBA 11, HBD 6, PSA 191.87, QED 0.11
Compound (SMILES): C#CC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCC)NC(=O)[C@H](CCc4ccccc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: IVVQUXZDEFTOMS-FXNYBQPYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells at holding potential of -125 mV after 10 mins by patchxpress-based electrophysiology assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 3673.44
Compound (SMILES): COc1ccccc1-c1cn2ccc(-c3nc4c(C)ncc(C)n4n3)nc2n1
InChIKey: BZIDWORUFFLNGU-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE9A2 expressed in baculovirus infected Sf9 cells using cGMP as substrate pretreated for 10 mins followed by substrate addition and measured after 60 mins by kinase-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.4, ALogP 3.13, HBA 8, HBD 0, PSA 82.5, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccc(N4CCOCC4)cc3)CC2c2ccc(F)cc2F)cc1
InChIKey: RAAKAJZRNDJUSQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 assessed as reduction in PGE2 production incubated for 2 mins using arachidonic acid substrate by enzyme immuno assay
Measurement: IC50 = 36110 nM (pChEMBL 4.440000057220459)
Descriptors: MW 498.56, ALogP 3.8, HBA 6, HBD 1, PSA 88.23, QED 0.58