lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1noc2c(F)cc(Nc3n[nH]c4ncccc34)cc12
InChIKey: CMKYFVFTNIFSHB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization preincubated for 142 secs followed by EC20 glutamate addition and subsequent EC80 glutamate addition after 147 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 283.27, ALogP 3.29, HBA 5, HBD 2, PSA 79.63, QED 0.59
Compound (SMILES): Nc1ncc(-c2ccc(S(=O)(=O)NC3CC3)cc2)cc1-c1ccc2c(c1)CCNC2=O
InChIKey: NKOAIPBDCAOSAL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 434.52, ALogP 2.72, HBA 5, HBD 3, PSA 114.18, QED 0.57
Compound (SMILES): CCCN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H](N3CCCC3)CCC[C@@H]21
InChIKey: USWUHUMBTVHBPD-FUDKSRODSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes after 120 mins by scintillation counting method
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 438.44, ALogP 4.48, HBA 3, HBD 0, PSA 26.79, QED 0.68
Compound (SMILES): O=C(O)C(=O)O.c1ccc(OCCNCC2CCOC(c3ccccc3)(c3ccccc3)O2)cc1
InChIKey: PWAXMHLVXAJVJW-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H] prazosin from human cloned adrenoceptor alpha 1B expressed in CHO cell membrane incubated for 30 mins by liquid scintillation counter
Measurement: Ki = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 389.5, ALogP 4.36, HBA 4, HBD 1, PSA 39.72, QED 0.58
Compound (SMILES): CCc1nc(-c2ncc(OC)cn2)n(-c2cccc(C(=O)NCCCCc3ccccc3)c2)n1
InChIKey: AASLOEMOCBUITM-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins followed by NADPH-generating system addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 456.55, ALogP 4.05, HBA 7, HBD 1, PSA 94.82, QED 0.36
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)CCCCCCCCCCC#Cc2cnc(OC[C@@H]3CCC(=O)N3)c3cc(OC)c(C(N)=O)cc23)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1
InChIKey: CVFKSFVSLDSCBQ-ROZMQCGGSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Binding affinity to human IRK1 using myelin basic protein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 6943 nM (pChEMBL 5.159999847412109)
Descriptors: MW 989.27, ALogP 6.2, HBA 10, HBD 6, PSA 223.18, QED 0.05
Compound (SMILES): FC(F)(F)c1nsc2cc(Nc3n[nH]c4ncccc34)ccc12
InChIKey: ANVSJEGVZCUEPF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization preincubated for 142 secs followed by EC20 glutamate addition and subsequent EC80 glutamate addition after 147 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 335.31, ALogP 4.33, HBA 5, HBD 2, PSA 66.49, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)/C(Cc2cccc(Br)c2)=N/OC2CCCCO2)cc1
InChIKey: OBCKJUBLSLEUBT-LHLOQNFPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia coli BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 524.44, ALogP 2.9, HBA 6, HBD 2, PSA 120.08, QED 0.39
Compound (SMILES): O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)s1)c1c(F)ccc(O)c1F
InChIKey: RJKVDZCQKDOADU-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]-E1 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 471.51, ALogP 5.43, HBA 5, HBD 2, PSA 83.47, QED 0.37
Compound (SMILES): O=C(CSC(=S)N1CCCCC1)Nc1cccc(NC(=O)c2ccccn2)c1
InChIKey: QRYCUSXBKIUASA-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2 in human A549 cells by ELISA method
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 414.56, ALogP 3.78, HBA 5, HBD 2, PSA 74.33, QED 0.73
Compound (SMILES): N[C@@H]1[C@@H]2CC[C@@H](C2)[C@H]1c1ccc(Cl)nc1
InChIKey: NKHNTAYDCXZLFL-IZLWQMGWSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in Xenopus laevis oocytes after 4 to 5 days at -60 mV holding potential by patch clamp assay
Measurement: EC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 222.72, ALogP 2.58, HBA 2, HBD 1, PSA 38.91, QED 0.74
Compound (SMILES): COc1ccc2nc3c(c(NCCCCCCCCNC(=O)[C@@H](N)Cc4c[nH]c5ccccc45)c2c1)CCCC3.Cl.Cl
InChIKey: DMNLSMPOXXQXCR-ZXVJYWQYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured over 2 mins by UV-Vis spectrophotometric analysis based Ellman's method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 541.74, ALogP 6.04, HBA 5, HBD 4, PSA 105.06, QED 0.15
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1cccc(C(N)=O)c1OC
InChIKey: SHFGZSHVGYQOFV-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human whole blood assessed as decrease in IFNalpha-induced STAT5 phosphorylation preincubated for 1 hr followed by stimulation with IFN-alpha for 15 mins by fluorescence analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 410.41, ALogP 2.57, HBA 7, HBD 4, PSA 131.26, QED 0.47
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCCc2ccc(Cl)cc2)C3)n(C)c1=O
InChIKey: OOVWJQCYDXLQQI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells preincubated for 30 mins followed by addition of p-tyramine as substrate measured over 45 mins by Amplex Red MAO assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.87, ALogP 1.54, HBA 7, HBD 0, PSA 65.06, QED 0.68
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)c3cnn(-c4nn5cccc5c(=O)[nH]4)c3C)CC2)c(C)c1
InChIKey: NJBAUHJUIUPZKU-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 509.59, ALogP 1.59, HBA 8, HBD 1, PSA 125.67, QED 0.45
Compound (SMILES): Cc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2cc(C(=O)N(C)C)ccc2n1C/C(F)=C/CN.Cl
InChIKey: KFXFAGIQHDFNHY-XHFAFUTOSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P33072
Assay: Inhibition of LOX in bovine aorta using putrescine as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured every 2.5 mins for 30 mins by Amplex-Red oxidation assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 472.59, ALogP 3.38, HBA 5, HBD 1, PSA 88.64, QED 0.57
Compound (SMILES): COC(=O)c1ccccc1CN1CCN(c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)CC1
InChIKey: NWPXJBNXDNMAFP-LJAQVGFWSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity against human GnRH receptor expressed in HEK293 cells co-transfected with pGL4-NFAT promoter AP1-luc assessed as inhibition of 20 nM GnRH-induced NFAT activation pre-incubated for 1 hr before GnRH stimulation and measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 653.68, ALogP 4.33, HBA 9, HBD 1, PSA 102.8, QED 0.21
Compound (SMILES): COC1Cc2ccccc2[C@]2(CC[C@H](NCC3CCCCC3)CC2)O1
InChIKey: QANFZJPWWAIUST-NDVHGFDXSA-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 in the presence of sigma1 receptor ligand (+)-pentazocine by scintillation counting method
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 343.51, ALogP 4.54, HBA 3, HBD 1, PSA 30.49, QED 0.87
Compound (SMILES): O=C1Sc2ccccc2C2=NCCCN12
InChIKey: YDKBMIFGWFISIE-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human N-terminal His6/SUMO-tagged/C-terminal SII-tagged HDAC4 expressed in Escherichia coli BL21 DE3 using Boc-Lys(TFA)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 218.28, ALogP 2.36, HBA 3, HBD 0, PSA 32.67, QED 0.67
Compound (SMILES): CCC1(CC)c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2Oc2ccc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc3c21
InChIKey: MXDDGQISBMUTBZ-YSSMVSIISA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A Y93H mutant in HCV genotype 1a assessed as decrease in viral replication
Measurement: EC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 873.07, ALogP 8.92, HBA 9, HBD 4, PSA 183.87, QED 0.1
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)COC4)cc2)cc1C
InChIKey: BLIZIYXWDANWKD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged KDR cytoplasmic domain (789 to 1356 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 429.48, ALogP 3.53, HBA 7, HBD 2, PSA 104.29, QED 0.5
Compound (SMILES): CC[Te]CC(O)COc1ccc(S(N)(=O)=O)cc1
InChIKey: MCWIKVGGAIUHQV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 36.2 nM (pChEMBL 7.440000057220459)
Descriptors: MW 386.93
Compound (SMILES): COc1ccc(C[C@H](N[C@H](c2ccccc2)C(F)(F)F)C(=O)NC2(C#N)CC2)cc1
InChIKey: YAQFGUSAMGFXMD-RBUKOAKNSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain assessed as inhibitor constant using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by susbtrate addition by fluorescence based analysis
Measurement: Ki = 405.84 nM (pChEMBL 6.389999866485596)
Descriptors: MW 417.43, ALogP 3.67, HBA 4, HBD 2, PSA 74.15, QED 0.69
Compound (SMILES): CCOC(=O)CO/N=C1\c2ccccc2-c2nc3ccccc3nc21
InChIKey: BTJOSZCOBPWUOW-RELWKKBWSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Binding affinity to human full-length JNK2 (M1 to Q382 residues) expressed in HEK293 cells measured after 1 hr by Kinomescan method
Measurement: Kd = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 333.35, ALogP 2.94, HBA 6, HBD 0, PSA 73.67, QED 0.42
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCCCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: FANPYQPRSROCKC-PCZBOVPISA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12391
Assay: Antagonist activity at rat alpha6alpha3beta2beta3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 1693.98
Compound (SMILES): O=C(O)Cn1c2ccccc2c2n[nH]c(=O)nc21
InChIKey: QCXGAVTUFVFJIT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens ALR2 using D,L-glyceraldehyde as substrate incubated for 1 min and measured up to 4 mins using H2O-dissolved compound by spectrophotometric analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 244.21, ALogP 0.36, HBA 5, HBD 2, PSA 100.87, QED 0.68
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)CCSSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)[C@@H](C)O)[C@@H](C)CC)C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: CFUZBHUFZBGLQN-RGYBHTAESA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Agonist activity at human RXFP3 receptor expressed in CHOK1 cells cotransfected with beta-galactosidase assessed as inhibition of forskolin-stimulated cAMP by beta-galactosidase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 2100.47
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(N)=O
InChIKey: BEIFOQGYNJPYEP-YVHASNINSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 693.21, ALogP 0.02, HBA 7, HBD 8, PSA 241.28, QED 0.06
Compound (SMILES): COc1ccc(CCC(=O)Oc2ccc(/C=C/C(=O)O)cc2CC=C(C)C)cc1
InChIKey: IAGWXKGRCDLGHI-RIYZIHGNSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant human AKR1C2 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 394.47, ALogP 4.84, HBA 4, HBD 1, PSA 72.83, QED 0.29
Compound (SMILES): CN1CCN(c2cc(F)c3c(c2)N(C)C(=O)C32CCN(c3nc4c(c(=O)[nH]3)CCCN4C)CC2)CC1
InChIKey: PAMGRUFJDHRZSY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS2 ARC5-SAM-PARP domain (613 to 1166 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 495.6, ALogP 1.56, HBA 7, HBD 1, PSA 79.02, QED 0.68
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccccc2)o1)[C@@H](CO)N(O)C=O
InChIKey: PRLYADUAEJNIGW-QZTJIDSGSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 431.49, ALogP 2.16, HBA 6, HBD 4, PSA 132.11, QED 0.13
Compound (SMILES): Cc1ccc2nc([C@H](Cc3ccc(C(=O)NC(C)C)cc3)N3C(=O)CN(c4ccc(Oc5ccccc5)cc4)C3=O)n(C)c2c1
InChIKey: JWHNDKULDYVLMW-YTTGMZPUSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human FXR expressed in Huh7 cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity after 24 hrs
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 601.71, ALogP 6.56, HBA 6, HBD 1, PSA 96.77, QED 0.19
Compound (SMILES): CCOc1ccc(-c2ccc(CCCc3nn(Cc4ccc(C(C)(C)C)cc4)c(=O)n3-c3ccccc3F)cc2)cc1CC(=O)O
InChIKey: AZFWXYXPBPHJBS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at recombinant human PPARalpha assessed as inhibition of GW7647-induced receptor activation after overnight incubation by cell-based luciferase reporter gene assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 621.75, ALogP 7.39, HBA 6, HBD 1, PSA 86.35, QED 0.16
Compound (SMILES): O=c1c(-c2ccc3ncccc3c2)c(Nc2cc[nH]n2)[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn12
InChIKey: VPKYSEMBENYVIK-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells assessed as S-adenosyl methionine production using L-methionine as substrate incubated for 60 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 495.55, ALogP 6.04, HBA 6, HBD 3, PSA 103.76, QED 0.27
Compound (SMILES): CCOc1ccccc1N1CCN(CCCCC(=O)NCc2nc3cc(F)ccc3c(=O)n2-c2ccccc2)CC1
InChIKey: GETYZZFUWBQSDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at 5-HT1A receptor (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 557.67, ALogP 4.53, HBA 7, HBD 1, PSA 79.7, QED 0.27
Compound (SMILES): COc1ccc2c(C(=O)Nc3ccc(NC(=O)c4nn(C5CCN(C(=O)NC(C)(C)C)CC5)c5ccccc45)cc3C)cnn2c1
InChIKey: DEGODTVDGRTRCG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of His-tagged/GST-tagged LCK (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 622.73, ALogP 5.65, HBA 8, HBD 3, PSA 134.89, QED 0.22
Compound (SMILES): O=C(Cn1c(=O)oc2ccc([N+](=O)[O-])cc21)N1CCC(N2CCCC2)CC1
InChIKey: HTYAVRPOZIMITI-UHFFFAOYSA-N
Target: Chromodomain Y-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N8U2
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDYL2 (1 to 70 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 374.4, ALogP 1.59, HBA 7, HBD 0, PSA 101.83, QED 0.59
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3cccc(CNS(=O)(=O)CC(F)(F)F)c3)ccc12)C1CC1
InChIKey: CJIAUJUVHMAHQC-UHFFFAOYSA-N
Target: BMP-2-inducible protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSY1
Assay: Displacement of Alexafluor labelled kinase tracer236 from biotinylated C-terminal Avi-tagged BMP2K kinase domain (38 to 345 residues) (unknown origin) expressed in Escherichia coli measured after 1.5 hrs by TR-FRET assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 452.46, ALogP 3.56, HBA 4, HBD 3, PSA 103.95, QED 0.51
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](CC(C)(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CC(C)(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: WOAZUDVCUVAPJS-COPICILBSA-N
Target: Frizzled-7 (SINGLE PROTEIN), Homo sapiens
UniProt: O75084
Assay: Binding affinity to recombinant human Frizzled-7 (Gln33 to Leu185 residues)/human IgG1 chimeric protein expressed in CHO cells by SPR assay
Measurement: Kd = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 3225.66
Compound (SMILES): COc1ccccc1N1CCCN(c2nc3c(c(=O)[nH]2)CCCC3)CC1
InChIKey: BPCSDKZDBQJRAP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS2 SAM-PARP domain (613 to 1166 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 4386 nM (pChEMBL 5.360000133514404)
Descriptors: MW 354.45, ALogP 2.37, HBA 5, HBD 1, PSA 61.46, QED 0.92
Compound (SMILES): Cl.NOC(c1ccccc1)c1cc(F)cc(F)c1
InChIKey: SGZWMBINNSEKQK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using L-tryptophan as substrate after 20 hrs
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 235.23, ALogP 2.94, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccccc3OC(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: JTPGTMRTXSMVAV-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 551.51, ALogP 1.56, HBA 9, HBD 1, PSA 134.9, QED 0.4
Compound (SMILES): Cc1ncncc1-c1nc2cc(F)c(F)cc2n1C1CC1
InChIKey: ZQPGPFMINAZKHQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human recombinant CYP11B1 using deoxycortisol as substrate incubated for 60 mins by cell-based HPLC analysis
Measurement: IC50 = 4157 nM (pChEMBL 5.380000114440918)
Descriptors: MW 286.29, ALogP 3.41, HBA 4, HBD 0, PSA 43.6, QED 0.72
Compound (SMILES): Cc1[nH]c2c(N3CCCCC3)c(-c3ccccc3)nn2c(=O)c1-c1ccc2[nH]c(N)nc2c1
InChIKey: URPJDHQMHWHBKN-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 439.52, ALogP 4.11, HBA 6, HBD 3, PSA 108.1, QED 0.39
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(O)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: HPDFSDCWGIUIGY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from recombinant human A2A adenosine receptor expressed in CHO cell membranes measured after 30 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki = 96.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 510.58, ALogP 1.71, HBA 8, HBD 3, PSA 144.39, QED 0.36
Compound (SMILES): Cc1c(N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)c(=O)n(C[C@H](N)c2ccccc2OCC(=O)O)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: FCQRPNDOVQWCRQ-NDEPHWFRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 714.67, ALogP 3.92, HBA 11, HBD 2, PSA 166.17, QED 0.12
Compound (SMILES): Oc1cccc2c1CC1c3cc4c(cc3CCN1C2)OCO4
InChIKey: AJIGSTIZSNHTOD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) expressed in CHOK1 cells assessed as inhibition of dopamine-induced calcium flux preincubated for 60 mins at 37 degC followed by 15 mins incubation under room temperature and subsequent dopamine addition measured after 20 secs for 100 secs by calcium-4 dye based FLIPR assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 295.34, ALogP 2.78, HBA 4, HBD 1, PSA 41.93, QED 0.81
Compound (SMILES): N#CC[C@H]1CC[C@H](n2c(CC(=O)N[C@H]3CC[C@H](O)CC3)nc3cnc4[nH]ccc4c32)CC1
InChIKey: JFEOTMHLMSEPBP-OPMHRUBESA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 in human PBMC assessed as reduction in IL2-induced STAT5 phosphorylation pre-incubated for 30 mins before IL2 stimulation for 30 mins AlphaLISAassay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 434.54, ALogP 3.52, HBA 6, HBD 3, PSA 119.62, QED 0.57
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)OC)NC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@H](C)CC)[nH]5)ccc4c3)cc2[nH]1
InChIKey: ZFSLWZOHYKVMLI-RFWXMVGSSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a replicons NS5A infected in human Huh7 cells by luciferase reporter gene assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 805.98, ALogP 7.78, HBA 8, HBD 5, PSA 186.67, QED 0.08
Compound (SMILES): Cc1ccc(-n2nc(C(=O)N3C[C@@H](N)C4(CC4)C3)nc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)cc1
InChIKey: YFGKJLUYBIVEPB-FQRUVTKNSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of 5-FITC labelled (+)-JQ1 from His6-tagged human BRD4 bromodomain 1 expressed in Escherichia coli BL21(DE3) )-codon plus-RIL cells incubated for 4 hrs in dark condition by fluorescence anisotropy binding assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 539.68, ALogP 3.92, HBA 7, HBD 1, PSA 100.59, QED 0.54
Compound (SMILES): NC(=O)[C@H](CCC1CCCCC1)NC(=O)c1ccc(NC(=O)c2cnn(-c3ccccc3)c2)s1
InChIKey: MVVCTUPBTLEVQL-FQEVSTJZSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of recombinant human His-tagged P38beta MAPK (1 to 364 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.61, ALogP 4.13, HBA 6, HBD 3, PSA 119.11, QED 0.43
Compound (SMILES): CC(=O)N1CCC(NC(=O)c2ccncc2Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)C1
InChIKey: LYGSZPURNMQRJM-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 in human HCT116 cell lysates assessed as reduction in glycolytic-flux induced fructose-2,6-bisphosphate formation using fructose-6-phosphate as substrate treated with cells prior to glucose stimulation followed by PFK1 and substrate addition and measured at 0.5 mins interval for 45 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 505.58, ALogP 4.28, HBA 7, HBD 2, PSA 105.04, QED 0.37
Compound (SMILES): CCc1nc(N)nc(N)c1N1CCN(c2cccc(-c3ccccc3)c2)CC1
InChIKey: VJHHRKVMEXTRRO-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR-TS expressed in Escherichia coli BL21 competent cells using DHF as substrate preincubated for 15 mins followed by substrate and NADPH addition and measured after 60 mins by resazurin dye based diaphorase-coupled assay
Measurement: IC50 = 3.91 nM (pChEMBL 8.40999984741211)
Descriptors: MW 374.49, ALogP 3.2, HBA 6, HBD 2, PSA 84.3, QED 0.73
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)N3CCc4[nH]ncc4C3)c2C)n1
InChIKey: PJQYPMCGOOJURM-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 339.36, ALogP 0.49, HBA 6, HBD 2, PSA 112.56, QED 0.71
Compound (SMILES): O=c1c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2nc2n1CCc1c-2[nH]c2ccccc12
InChIKey: HNJGIINTXRYWAS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 = 7570 nM (pChEMBL 5.119999885559082)
Descriptors: MW 460.49, ALogP 4.04, HBA 5, HBD 2, PSA 96.85, QED 0.42
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5ccccc5)cc4F)c12)CCC3
InChIKey: CQYDVAQQGVDXTH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged KDR cytoplasmic domain (789 to 1356 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 401.45, ALogP 3.81, HBA 5, HBD 2, PSA 85.83, QED 0.54
Compound (SMILES): CC(C(=O)N1c2ccccc2CCc2ccccc21)n1nnc(-c2ccc(N3CCOCC3)cc2)n1
InChIKey: YMNKISWXJOBEFZ-UHFFFAOYSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NAW4
Assay: Inhibition of Plasmodium falciparum falcipain-3 preincubated for 30 mins followed by Z-Leu-Arg-AMC substrate addition and measured up to 15 mins by spectrofluorometric analysis
Measurement: IC50 = 6670 nM (pChEMBL 5.179999828338623)
Descriptors: MW 480.57, ALogP 4.2, HBA 7, HBD 0, PSA 76.38, QED 0.44
Compound (SMILES): CC[C@H](Nc1ncnc2c1nc(-c1cnn(CC)c1C)n2C)C(=O)N1C[C@@H](C)O[C@@H](C)C1
InChIKey: QAIGMMZFVFIOOP-VBQJREDUSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 440.55, ALogP 2.38, HBA 9, HBD 1, PSA 102.99, QED 0.63
Compound (SMILES): CCc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)N(C)[C@@H]([C@H](C)O)C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)cc1
InChIKey: DEBVNRXWDWZPCH-XBZUMIDTSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Activation of Staphylococcus aureus ClpP using BODIPY-FL-casein as substrate incubated for 30 mins by Enz-Check protease assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 825.91, ALogP 1.63, HBA 9, HBD 5, PSA 206.79, QED 0.25
Compound (SMILES): N#Cc1ccc2c([C@H](CC(F)(F)F)c3cccs3)c(-c3ccccc3)[nH]c2c1
InChIKey: ZQTJTBWIFLKGEE-QGZVFWFLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 30 mins by PathHunter assay
Measurement: EC50 = 1206 nM (pChEMBL 5.920000076293945)
Descriptors: MW 396.44, ALogP 6.85, HBA 2, HBD 1, PSA 39.58, QED 0.4
Compound (SMILES): N#Cc1c(N)nc(SCc2cccc(C(=O)O)c2)c(C#N)c1-c1ccco1
InChIKey: NXBXTZDBNPJDJD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human A2B expressed in CHO cells assessed as stimulation of cAMP production by alphascreen assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 376.4, ALogP 3.66, HBA 7, HBD 2, PSA 136.93, QED 0.64
Compound (SMILES): Cc1c(C)c2ccc(OCC3CCN(Cc4ccc(C#N)cc4)CC3)cc2oc1=O.Cl
InChIKey: MQPMZOFJFHCXIM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in microsomes of baculovirus-infected insect cell using kynuramine as substrate preincubated for 20 mins followed by protein addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 402.49, ALogP 4.57, HBA 5, HBD 0, PSA 66.47, QED 0.58
Compound (SMILES): C[C@@H]1CCN(C)C(=O)C[C@@H](Cc2ccc(Cl)c(Cl)c2)NC(=O)CN2C(=O)[C@H](CCc3ccccc32)NC(=O)C[C@H](Cc2ccc(Cl)cc2)N1
InChIKey: UGHDPWZRELJRPY-BCIKFTALSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl1 (unknown origin) by TR-FRET assay
Measurement: Ki = 739 nM (pChEMBL 6.130000114440918)
Descriptors: MW 727.13, ALogP 5.37, HBA 5, HBD 3, PSA 110.85, QED 0.34
Compound (SMILES): N#CCC(=O)Nc1nnc(-c2cccnc2)o1
InChIKey: FSYXVZUOCPPOET-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 by EIA method
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 229.2, ALogP 0.98, HBA 6, HBD 1, PSA 104.7, QED 0.84
Compound (SMILES): C[C@H]1CNc2cc(-c3cc(-c4ccc(S(=O)(=O)NC5CC5)cc4)cnc3N)ccc2C(=O)N1
InChIKey: CKEQPTFKPJOWER-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 463.56, ALogP 2.98, HBA 6, HBD 4, PSA 126.21, QED 0.46
Compound (SMILES): C#CCOc1ccc([N+](=O)[O-])cc1/C=N/Cc1ccc(S(N)(=O)=O)cc1
InChIKey: VJBAVQLHOWUBHZ-XDHOZWIPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 211.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 373.39, ALogP 1.87, HBA 6, HBD 1, PSA 124.89, QED 0.34
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: DARYAQGZPXDVPC-IUBDYMRUSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1698.95
Compound (SMILES): COc1ncc(N2CCc3ncnc(-c4ccc(NCC5CCOCC5)nc4)c3C2)cc1C
InChIKey: BPSGDTCNRHWJQU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using phosphatidyl inositol as substrate after 3 hrs by Kinase-Glo Plus reagent-based luminescence assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 446.56, ALogP 3.65, HBA 8, HBD 1, PSA 85.29, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)Nc2nnc(-c3ccc4c(c3)CCCC4)o2)cc1C(F)(F)F
InChIKey: UYXQGEFSHLNDGZ-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of human AC8 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 401.39, ALogP 5.19, HBA 4, HBD 1, PSA 68.02, QED 0.66
Compound (SMILES): Cc1c(C(=O)N2CCC(CC#N)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: HXRRENDHTSDWOK-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 365.4, ALogP 1.28, HBA 7, HBD 1, PSA 112.08, QED 0.75
Compound (SMILES): COC1=CC(=O)N(C(=O)/C=C/[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C)[C@@H]1Cc1ccccc1
InChIKey: BHJRNQHHESSIHC-AZGOUGITSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi Cruzain expressed in Pichia pastoris using Z-Phe-Arg-AMC substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 3.69 nM (pChEMBL 8.430000305175781)
Descriptors: MW 778.99, ALogP 5.44, HBA 8, HBD 2, PSA 134.35, QED 0.11
Compound (SMILES): CS(=O)(=O)c1ccc(C(CCCCO[N+](=O)[O-])=C(c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIKey: VPZBWUSEDZAABB-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at human full-length ERbeta expressed in non-human mammalian expression system assessed as inhibition of 17beta-estradiol-induced response measured after 22 to 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 487.52, ALogP 5.71, HBA 5, HBD 0, PSA 86.51, QED 0.16
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)c3cccc(O)c3)cc2)ccc1N
InChIKey: FGTCDOQAINTJHP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full-length human C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus infected Sf9 insect cells using Fluor-de-Lys as substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 377.4, ALogP 3.38, HBA 5, HBD 4, PSA 113.68, QED 0.51
Compound (SMILES): O=c1c(-c2ccc(F)cc2)c2n(c(=O)n1CCCCN1CCCC(c3c[nH]c4ccc(F)cc34)C1)CCCC2
InChIKey: SIBAMPHTYYJSCQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in rat cortex tissue incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 532.64, ALogP 5.43, HBA 5, HBD 1, PSA 63.03, QED 0.32
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(C)c2)nc1N[C@H]1CC[C@@](O)(CC)CC1
InChIKey: IBUKZWFJDDXRON-FVQXVRMNSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant FLAG-tagged EML4-ALK fusion protein (unknown origin) expressed in mouse BA/F3 cells using peptide substrate and ATP incubated for 1 hr by HTRF assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 578.81, ALogP 3.9, HBA 9, HBD 4, PSA 122.88, QED 0.35
Compound (SMILES): Cl.Cn1cc(S(=O)(=O)N2CCN(C3(CNC(=O)c4ccc(Cl)cc4Cl)CCC(F)(F)CC3)CC2)nn1
InChIKey: VRTBBQAUFBOYLM-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human glycine transporter-2 expressed in HEK293 cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycine addition measured after 3 hrs by scintillation proximity assay
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 551.45, ALogP 2.81, HBA 7, HBD 1, PSA 100.43, QED 0.59
Compound (SMILES): CCCCOc1ccc(-c2nnn(CC(=O)Nc3c(C)ccc4ccccc34)n2)cc1
InChIKey: IWGDWZCXISBDLZ-UHFFFAOYSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NAW4
Assay: Inhibition of Plasmodium falciparum falcipain-3 preincubated for 30 mins followed by Z-Leu-Arg-AMC substrate addition and measured up to 15 mins by spectrofluorometric analysis
Measurement: IC50 = 6670 nM (pChEMBL 5.179999828338623)
Descriptors: MW 415.5, ALogP 4.62, HBA 6, HBD 1, PSA 81.93, QED 0.42
Compound (SMILES): COC(=O)N1CCN([C@H]2CC[C@H](Nc3nc(Nc4cnn(C)c4)nc4ccc(CC#N)nc34)CC2)CC1
InChIKey: RPGMSHCJIWHISY-IRJFHVNHSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 504.6, ALogP 2.68, HBA 11, HBD 2, PSA 137.12, QED 0.52
Compound (SMILES): Cc1c(OCc2ccccc2)cccc1N1CCN(CC(=O)NC2CCN(Cc3ccccc3)C2)CC1
InChIKey: PVTOPRSOMIQYRX-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 498.67, ALogP 4.09, HBA 5, HBD 1, PSA 48.05, QED 0.48
Compound (SMILES): C=CC(=O)N1CCCC(n2nc(Br)c3c(N)ncnc32)C1
InChIKey: MACLJRDGXVTVHT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62689
Assay: Inhibition of JAK2 in Lewis rat T cells assessed as reduction in ConA/CD3/CD28-induced cell proliferation measured after 72 hrs by alamar blue staining based fluorescence assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 351.21, ALogP 1.52, HBA 6, HBD 1, PSA 89.93, QED 0.83
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: JOORNLXAAOZDNT-DAVSBLIESA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of LAP binding to human integrin alphavbeta6 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 112.4 nM (pChEMBL 6.949999809265137)
Descriptors: MW 777.88, ALogP -3.65, HBA 10, HBD 10, PSA 314.42, QED 0.06
Compound (SMILES): CN(C)c1ccc(C(=O)N2CCC(n3cncc3-c3ccc(OS(=O)(=O)c4cccc(C(=O)NC5CC5)c4)cc3)CC2)cc1
InChIKey: MUCFYQFETABRSU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor in LPS/IFN-gamma-differentiated human THP-1 cells assessed as suppression of BzATP-stimulated IL-1beta release per-incubated for 30 mins before BzATP addition and measured after 30 mins by ELISA
Measurement: IC50 = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 613.74, ALogP 4.75, HBA 8, HBD 1, PSA 113.84, QED 0.27
Compound (SMILES): CO[C@]1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CC[C@H](c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1
InChIKey: GBLBJPZSROAGMF-RWYJCYHVSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: RET Wild Type Assay at KM: In each well of a 384-well plate, 7.5 nM-10 nM of wild type RET (ProQinase 1090-0000-1) was incubated in a total of 12.5 μL of buffer (100 mM HEPES pH 7.5, 0.015% BriJ 35, 10 mM MgCl2, 1 mM DTT) with 1 μM CSKtide (FITC-AHA-KKKKD DIYFFFG-NH2) and 25 μM ATP at 25° C. for 120 minutes in the presence or absence of a dosed concentration series of compound (1% DMSO final concentration). The reaction was stopped by the addition of 70 μL of Stop buffer (100 mM HEPES pH 7.5, 0.015% Brij 35, 35 mM EDTA and 0.2% of Coating Reagent 3 (Caliper Lifesciences)). The plate was then read on a Caliper EZReader 2 (protocol settings: −1.7 psi, upstream voltage −500, downstream voltage −3000, post sample sip 35s). Data was normalized to 0% and 100% inhibition controls and the IC50 calculated using a 4-parameter fit in the CORE LIMS.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 533.61, ALogP 4.2, HBA 9, HBD 3, PSA 135.53, QED 0.31
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: PIHNEMPAALDULR-GPJHCHHRSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 655.76, ALogP -2.83, HBA 8, HBD 12, PSA 311.97, QED 0.04
Compound (SMILES): N#CC1CC1c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cc1
InChIKey: FPOXQQCJBCFJPA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 381.44, ALogP 3.31, HBA 5, HBD 2, PSA 104.69, QED 0.72
Compound (SMILES): N#CC1=C(N)OC(c2ccccc2)=CC1c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1
InChIKey: FVYHTJOFZUDSPQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human recombinant COX1 assessed as decrease in prostaglandin production using arachidonic acid as substrate pretreated for 15 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 522.61, ALogP 6.97, HBA 6, HBD 1, PSA 86.09, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)C1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: DYQASGXEZLWGBT-KYWCHSSTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of full length delta opioid receptor (unknown origin) assessed as increase in beta arrestin 1 recruitment
Measurement: EC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 619.72, ALogP 0.36, HBA 8, HBD 7, PSA 228.46, QED 0.13
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC1CCC(C2CCCCC2)CC1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1
InChIKey: PLWFGVRFZQSLKE-AWCWXBSOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of catalytic activity of immunoproteasome 20s subunit beta5 in human Raji cells incubated for 1 hr by BODIPY(TMR)-NC-005-VS probe based competitive activity based protein profiling assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 684.88, ALogP 5.76, HBA 6, HBD 3, PSA 165.66, QED 0.09
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC4CN(C(C)=O)C4)c4ncnc(N)c34)ccc2c1
InChIKey: YEVFGVGSJHZJGK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of chicken Src using AcEIYGEFKKK as substrate after 90 mins in presence of ATP by luciferase reporter gene assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 416.49, ALogP 3.11, HBA 7, HBD 1, PSA 99.16, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CCc3ncsc3CC2)CC1
InChIKey: ALPOWWDAVMFBEC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in dihydrofolate reductase deficient CHO-K1 cell membrane incubated for 2 hrs by MicroBeta Trilux scintillation counting method
Measurement: Ki = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 400.59, ALogP 3.15, HBA 6, HBD 0, PSA 31.84, QED 0.67
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2ccccc12)c1ccc([N+](=O)[O-])cc1
InChIKey: XBJOUPFIBJIIBB-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of GFP-fused human ABCG2 expressed in MDCK2 cells assessed as potentiation of mitoxantrone-induced cytotoxicity after 72 hrs by MTT assay
Measurement: IC50 = 77.3 nM (pChEMBL 7.110000133514404)
Descriptors: MW 370.37, ALogP 4.46, HBA 5, HBD 1, PSA 98.02, QED 0.42