lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: YETQXXLGHRSWMM-RIIRVJHISA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1a receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 978.16, ALogP -2.94, HBA 14, HBD 11, PSA 373.51, QED 0.07
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)Nc3cccc(Br)c3)c(C)c2)ncn1
InChIKey: JHOLQATVMUKBGN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of full length recombinant human N-terminal GST-tagged ERK1 expressed in Escherichia coli in presence of [gamma33P]ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.29, ALogP 5.03, HBA 5, HBD 3, PSA 88.17, QED 0.53
Compound (SMILES): COc1cc2c(OC[C@H]3NC(=O)[C@@H]4[C@@H](C)[C@@H]43)nccc2cc1C(N)=O
InChIKey: ZMKZEHYXGVIWQY-AZEZGGBOSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human PBMC assessed as reduction in R848-stimulated TNF alpha production after 3 hrs
Measurement: IC50 = 52.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 341.37, ALogP 1.1, HBA 5, HBD 2, PSA 103.54, QED 0.85
Compound (SMILES): CC1(C)NC(=O)N(CCc2nnn[nH]2)C1=O
InChIKey: YXKNDVSEXPDERT-UHFFFAOYSA-N
Target: Protein-arginine deiminase type-2 (SINGLE PROTEIN), Mus musculus
UniProt: Q08642
Assay: Inhibition of full length recombinant mouse N-terminal GST-tagged PAD2 expressed in baculovirus infected Sf9 cells using benzoyl arginine ethyl ester as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by colorimetric assay
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 224.22, ALogP -0.93, HBA 5, HBD 2, PSA 103.87, QED 0.65
Compound (SMILES): Cc1ccc(Oc2ccc3c(c2)S(=O)(=O)NCN3C2CC2)cc1
InChIKey: RTQAQHMHISYJFY-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of GluA2 (Q) flop isoform (unknown origin) expressed in HEK293 cells assessed as potentiation of glutamate-evoked calcium flux by fluo-4/AM dye-based fluorescence assay
Measurement: EC50 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 330.41, ALogP 3.01, HBA 4, HBD 1, PSA 58.64, QED 0.94
Compound (SMILES): O=C(Nc1cncc(Cn2c(=O)[nH]c(=O)c3ccccc32)c1)[C@H]1CCNC1.O=C(O)C(F)(F)F
InChIKey: OZFNCSOXXCHQLW-ZOWNYOTGSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP-1 expressed in Escherichia coli BL21 (DE3) using sheared DNA as substrate in presence of biotinylated NAD after 1 hr by ELISA
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 365.39, ALogP 0.68, HBA 6, HBD 3, PSA 108.88, QED 0.63
Compound (SMILES): O=C(c1cnc(-c2cccc3ccccc23)s1)N1CCOCC1
InChIKey: GBBMAZZNTPFSHZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5-HT2A receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.41, ALogP 3.44, HBA 4, HBD 0, PSA 42.43, QED 0.73
Compound (SMILES): COc1c(Br)cc2cc(-c3nnn[nH]3)c(=O)oc2c1[N+](=O)[O-]
InChIKey: CWRNJGARTVXWND-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells assessed as induction of cell desensitization to 1 uM zaprinast preincubated for 1 hr followed by zaprinast stimulation measured after 8 minutes by DMR assay
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 368.1, ALogP 1.65, HBA 8, HBD 1, PSA 137.04, QED 0.42
Compound (SMILES): C=CC(=O)NCCSc1nc(-c2ccc(F)c(C(F)(F)F)c2)c(-c2ccnc(Nc3ccccc3)c2)[nH]1
InChIKey: RQRXBOXDVYOBIU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR T790M/L858R double mutant (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 20 mins by HTFR assay
Measurement: IC50 = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 527.55, ALogP 6.43, HBA 5, HBD 3, PSA 82.7, QED 0.1
Compound (SMILES): COc1ccc(-c2nnc(Cc3nc4ccccc4[nH]3)o2)cc1
InChIKey: QTCFUIHSDZEVMP-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HRG stimulated erbB2 phosphorylation in human MCF-7 cells preincubated for 90 mins followed by HRG addition for 5 mins by ELISA method
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 306.33, ALogP 3.21, HBA 5, HBD 1, PSA 76.83, QED 0.63
Compound (SMILES): CN1C[C@H](Nc2cnn(C)c(=O)c2Cl)C[C@H](c2ccccc2)C1
InChIKey: ZJYJXUJUQQPMJB-UONOGXRCSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of GSK3103956A from human BRD4 (1 to 477 residues) BD1 Y390A mutant incubated for 30 mins in dark by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 332.84, ALogP 2.33, HBA 5, HBD 1, PSA 50.16, QED 0.94
Compound (SMILES): COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccccc4)n3C)CC2)CC1
InChIKey: KVHHUZUNLIGTBY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 491.71, ALogP 5.36, HBA 7, HBD 0, PSA 46.42, QED 0.31
Compound (SMILES): CN1C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(=N)N
InChIKey: ZRWZOQJSBCWWKE-OWIQAHIBSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1alpha from CXCR4 (unknown origin) expressed in HEK293 cells after 1 hr by scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 764.89, ALogP 0.85, HBA 8, HBD 8, PSA 238.73, QED 0.06
Compound (SMILES): CC(C)(C)[C@@H]1OCCC[C@@H]1CNc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl
InChIKey: MAOFMAFTHDKOCO-SJKOYZFVSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 inactivated state form expressed in HEK293 cells at -60 mV holding potential by by automated patch clamp electrophysiology assay
Measurement: IC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 462.01, ALogP 4.99, HBA 6, HBD 2, PSA 80.32, QED 0.63
Compound (SMILES): Fc1cccc(-c2nn3c(Cn4nnc5ccccc54)nnc3s2)c1
InChIKey: HNYXILOYZDAKIG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of DOT1L in human THP-1 cells assessed as reduction in cell viability after 72 hrs by alamar blue assay
Measurement: IC50 = 55780 nM (pChEMBL 4.25)
Descriptors: MW 351.37, ALogP 2.78, HBA 8, HBD 0, PSA 73.79, QED 0.5
Compound (SMILES): CCc1nc2ccc(N3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIKey: KPMRDQYWRDQDBQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by automated patch clamp assay
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 574.69, ALogP 3.12, HBA 10, HBD 1, PSA 104.24, QED 0.36
Compound (SMILES): CCCCCCCC1OC(=O)c2cc(-n3nc(C(F)(F)F)cc3O)ccc21
InChIKey: PEZDRRPKRJBNNY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 382.38, ALogP 5.17, HBA 5, HBD 1, PSA 64.35, QED 0.53
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCn2ccnc2)(c2ccc(F)cc2)OC1=O
InChIKey: NMWHUZRIBWZTKT-AFJIDDCJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human omental adipocytes using [3H]cortisone as substrate preincubated for 1 hr followed by substrate addition measured after 3 to 4 hrs by scintillation proximity assay
Measurement: IC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 505.54, ALogP 6.86, HBA 4, HBD 0, PSA 47.36, QED 0.28
Compound (SMILES): O=C(CC1(c2ccc(F)cc2)C2CC3CC(C2)CC1C3)N1CC[C@H]1CO
InChIKey: PNVSESWIENVDOX-AOKPMGOMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 1846 nM (pChEMBL 5.730000019073486)
Descriptors: MW 357.47, ALogP 3.5, HBA 2, HBD 1, PSA 40.54, QED 0.9
Compound (SMILES): Cl.Oc1ccc(CCN(CCc2cccc(O)c2)CC2CCCCC2)cc1
InChIKey: YLZVVCFAABRLNX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 353.51, ALogP 4.77, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): CNCCN(C)Cc1ccccc1Sc1ccccc1Cl
InChIKey: LJRVSAOLYGPTNR-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63009
Assay: Inhibition of rat His-tagged PRMT1 (11 to 353 residues) expressed in Escherichia coli BL21(DE3) using biotinylated H4 peptide (1 to 21 residues) as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of [3H]SAM by microbeta counting method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 320.89, ALogP 4.14, HBA 3, HBD 1, PSA 15.27, QED 0.83
Compound (SMILES): N#CC1(NC(=O)[C@@H]2Cc3ccc(c(Cl)c3)OC/C=C/COc3cc(-c4cnn(C(F)F)c4)ccc3C(=O)N2)CC1
InChIKey: GSRBSVDVMSBBOV-BIWRPXHWSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate by fluorimetric method
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 567.98, ALogP 4.44, HBA 7, HBD 2, PSA 118.27, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cccc(-c2nn[nH]n2)c1
InChIKey: RBZQJYTXOCTDFE-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human c-Kit using poly[Glu:Tyr] (4:1) as substrate measured after 2 hrs in presence of [33gammaP]ATP by P18 ion exchange chromatographic method
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 578.6, ALogP 4.45, HBA 7, HBD 3, PSA 119.14, QED 0.3
Compound (SMILES): COc1ccc(CNC(=O)C2CCN(c3c(C#N)cnc4ccc(F)cc34)CC2)cc1F
InChIKey: KIVMXPHOUDJOEM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 436.46, ALogP 3.93, HBA 5, HBD 1, PSA 78.25, QED 0.66
Compound (SMILES): CCCCS(=O)(=O)Oc1ccc2c(C)c(Cl)c(=O)oc2c1
InChIKey: FSIICZKYFLPCIT-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: Inhibition of human IAP using CDP-star as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins by spectrophotometric method
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 330.79, ALogP 3.26, HBA 5, HBD 0, PSA 73.58, QED 0.62
Compound (SMILES): C#CCN1C[C@H](C(=O)NO)[C@H](NS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: BGZRRZZFIZMAOA-LADGPHEKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0F8
Assay: Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulation for 4 hrs by ELISA
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 494.57, ALogP 1.84, HBA 7, HBD 3, PSA 120.86, QED 0.25
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: HOWDUIVVWDUEED-WAUHAFJUSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at human PAR2 expressed in CHO cells assessed as induction of intracellular calcium release measured for 300 secs by Fluo-3 AM dye-based fluorescence assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 614.79, ALogP -2.28, HBA 9, HBD 9, PSA 260.86, QED 0.06
Compound (SMILES): CCCCc1cc(OC2CCN(CCCS(=O)(=O)C(C)(C)C)CC2)c2ncccc2c1
InChIKey: HSINSDXPTLWBKS-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced intracellular calcium mobilization at 100 nM pretreated for 30 mins followed by histamine addition measured for 1 min by Fluo-4-AM dye based FLIPR method
Measurement: Kd = 0.263 nM (pChEMBL 9.579999923706055)
Descriptors: MW 446.66, ALogP 5.02, HBA 5, HBD 0, PSA 59.5, QED 0.54
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: HVICDAHQGJLSFQ-PBIKNJLJSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells assessed as increase in forskolin-induced cAMP accumulation preincubated for 2 hrs followed by biotinylated cAMP addition and subsequent incubation for 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 683.81, ALogP 0.67, HBA 6, HBD 7, PSA 205.61, QED 0.1
Compound (SMILES): Cc1ccc(N2CCN(CCNC(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1
InChIKey: CGHQYGFXZZCOJG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 1790 nM (pChEMBL 5.75)
Descriptors: MW 417.54, ALogP 1.59, HBA 5, HBD 3, PSA 107.77, QED 0.66
Compound (SMILES): Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cc(Nc2ccncn2)c(=O)n(C)c1
InChIKey: ZPIURQYOZQFOCU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Mus musculus
UniProt: P35991
Assay: Inhibition of BTK in goat F(ab')2anti-mouse IgM-stimulated Balb/c mouse splenocyte B cells assessed as suppression of BCR-mediated CD86 induction preincubated for 60 mins followed by cell stimulation measured after 24 hrs by 7AAD staining-based FACS analysis
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 471.59, ALogP 5.09, HBA 7, HBD 2, PSA 88.91, QED 0.42
Compound (SMILES): CNCc1ccc(-c2cncc(CCc3cc(C)cc(N)n3)c2)cc1
InChIKey: DWEUCJPXVJGNQN-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human neuronal NOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production by measuring oxidation of oxyHb to metHb measured for 6 mins by hemoglobin- NO capture assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 332.45, ALogP 3.54, HBA 4, HBD 2, PSA 63.83, QED 0.72
Compound (SMILES): Cc1ccc(Br)c(COc2ccc(CCC(=O)O)cc2C)c1
InChIKey: FSTAUQNZQYZTBV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.25, ALogP 4.66, HBA 2, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): C[C@@H]1CN(CC2CCCCC2)CCCN1Cc1ccccc1
InChIKey: SLWYXIANPITBJA-GOSISDBHSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma2 receptor in rat liver membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 300.49, ALogP 4.16, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): C#CCN(CCCCCOc1ccc2c(c1)NC(=O)CC2)Cc1ccccc1
InChIKey: MUNZMFHAPSTYQA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 376.5, ALogP 4.26, HBA 3, HBD 1, PSA 41.57, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C4=O)cc1
InChIKey: UZGDAMQMGBFGTG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 97.1 nM (pChEMBL 7.010000228881836)
Descriptors: MW 576.57, ALogP 1.74, HBA 8, HBD 2, PSA 195.08, QED 0.34
Compound (SMILES): Cc1cnccc1-c1cc2c(N[C@@H]3CC[C@](C)(N)C3(C)C)c(C(N)=O)cnn2c1
InChIKey: KIQUQFVYSGGMCG-GCJKJVERSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged JAK1 (unknown origin) after 3 hrs by Caliper assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 392.51, ALogP 3.12, HBA 6, HBD 3, PSA 111.33, QED 0.63
Compound (SMILES): OC(Cc1cccnc1-c1cccc(C(F)(F)F)c1)(c1cccnc1F)c1cccnc1F
InChIKey: ITQAKSHSWVNJKB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-MK499 from human ERG IKr channel expressed in HEK293 cell membranes
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 457.4, ALogP 5.31, HBA 4, HBD 1, PSA 58.9, QED 0.33
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2nc3nc(-c4ccc(Cl)cc4)cc(-c4ccc(OC)cc4)c3c(=O)n12
InChIKey: WSBTVVMUGWIFBV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 7370 nM (pChEMBL 5.130000114440918)
Descriptors: MW 631.07, ALogP 4.25, HBA 11, HBD 1, PSA 160.77, QED 0.25
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H](N3CCCC3)CCC[C@@H]21
InChIKey: FTGMNZSEIMJTJA-IRFCIJBXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa-type opioid receptor in guinea pig brain membranes after 120 mins by solid scintillation counting
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 474.45, ALogP 3.03, HBA 4, HBD 0, PSA 60.93, QED 0.67
Compound (SMILES): CNCCN1CCC(NCc2cccc(C(F)(F)F)c2)CC1
InChIKey: FAQIVFQYEQOTMO-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of methyl transfer activity of PRMT6 (unknown origin) using 3H-SAM as cofactor and biotin labeled peptide substrate by scintillation proximity assay
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 315.38, ALogP 2.48, HBA 3, HBD 2, PSA 27.3, QED 0.84
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2F)nc2ccsc12
InChIKey: JAAQLKKKVDWIAR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase K103N mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 7.89 nM (pChEMBL 8.100000381469727)
Descriptors: MW 566.68, ALogP 4.64, HBA 9, HBD 2, PSA 134.23, QED 0.33
Compound (SMILES): O=c1n(Cc2ccc(Cl)cc2)c2sc3c(c2c2ncnn12)CCN(C1COC1)C3
InChIKey: YNHRARXBLWKRFA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A1 (unknown origin) assessed as decrease in FAM-cAMP hydrolysis after 1 hr by IMAP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.92, ALogP 2.56, HBA 8, HBD 0, PSA 64.66, QED 0.5
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3ccnc(N)n3)n2n1
InChIKey: FJAIARRQBXWUMX-VIFPVBQESA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 299.34, ALogP 0.95, HBA 8, HBD 3, PSA 114.25, QED 0.64
Compound (SMILES): O=C(N[C@H]1C[C@H](C(=O)O)C1)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIKey: DZYYWNZGJJMGEO-ISIHNOMYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 560.45, ALogP 4.76, HBA 4, HBD 4, PSA 107.53, QED 0.43
Compound (SMILES): Cc1cc(CN[C@H](CO)C(=O)O)c(OCc2cccc(C#N)c2)cc1OCc1cccc(-c2ccc3c(c2)OCCO3)c1C
InChIKey: UWNXGZKSIKQKAH-SSEXGKCCSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity to His-tagged PD-L1 (unknown origin) assessed as reduction in PD-L1/PD1-Ig interaction preincubated with PD-L1 for 15 mins followed by addition of PD1-Ig measured after 15 mins by HTRF assay
Measurement: IC50 = 2.25 nM (pChEMBL 8.649999618530273)
Descriptors: MW 594.66, ALogP 5.31, HBA 8, HBD 3, PSA 130.27, QED 0.2
Compound (SMILES): CC(=O)c1c[n+](Cc2ccccc2C)ccc1CC1Cc2cc3c(cc2C1=O)OCO3.[Br-]
InChIKey: IHTWPGLOZITELZ-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's spectrophotometric method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 414.48, ALogP 3.86, HBA 4, HBD 0, PSA 56.48, QED 0.47
Compound (SMILES): COc1cc(-c2ccc(F)c(C)c2)c(C)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21
InChIKey: DDDJXDIRHGUPLP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate in presence of NADPH
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 519.55, ALogP 5.21, HBA 7, HBD 1, PSA 103.43, QED 0.33
Compound (SMILES): O=C(c1csc(-c2cccc(Cl)c2Cl)n1)N1CCC(O)CC1
InChIKey: ZUFJMWZCIABSLM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5-HT2A receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.26, ALogP 3.71, HBA 4, HBD 1, PSA 53.43, QED 0.89
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DERXRDGTOCBBQJ-BMGWUDNWSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of 125I-[Tyr3]-NT from human NTS1 receptor expressed in CHOK1 cell membranes after 30 mins by gamma counting analysis
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 725.98, ALogP -0.19, HBA 10, HBD 9, PSA 278.09, QED 0.05
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)C(=O)OCCBr)cc1OC2(C)C
InChIKey: KTCLPOUSDJTKJF-HZPDHXFCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cells by scintillation counting method
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 437.37, ALogP 5.22, HBA 4, HBD 1, PSA 55.76, QED 0.4
Compound (SMILES): COc1cc(C#N)cc(-c2ccc3c(c2)[C@@]2(COC(N)=N2)[C@]2(CC[C@H](OC)CC2)C3)c1
InChIKey: HGMWSDRCFLAMIZ-OPXMRZJTSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 (1 to 473 residues) fused with Fc domain of IgG1 expressed in HEK293 cells preincubated for 10 mins followed by substrate addition measured after 17 mins by TR-FRET assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 417.51, ALogP 3.91, HBA 6, HBD 1, PSA 89.86, QED 0.82
Compound (SMILES): Cn1nc(-c2cnc(N)c(-n3nnc4ccccc43)n2)nc1C1(S(C)(=O)=O)CC1
InChIKey: QOEPYORBBSKFRD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human His6-tagged PI3Kgamma (144 to 1102 residues) using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 411.45, ALogP 0.62, HBA 11, HBD 1, PSA 147.36, QED 0.51
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: ASVPOLVJNKXRRI-NNTZBWPESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R LBD expressed in HEK293 cell membranes incubated for 16 to 23 hrs in dark by scintillation proximity assay
Measurement: Ki = 69183.1 nM (pChEMBL 4.159999847412109)
Descriptors: MW 1757.08
Compound (SMILES): CN[C@H](C)Cc1cc(C#N)cc(OCc2ccc3c(C)cc(N)nc3c2)c1
InChIKey: PUGNZMCPLRURSU-OAHLLOKOSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of recombinant human full-length nNOS expressed in Escherichia coli BL21(DE3) assessed as reduction in nitric oxide production using L-arginine as substrate measured for 5 mins in presence of calmodulin/10 uM H4B by hemoglobin capture assay
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 360.46, ALogP 3.73, HBA 5, HBD 2, PSA 83.96, QED 0.7
Compound (SMILES): Cc1ccc(O)c(-c2ncc(N[C@@H](CO)c3ccccc3)cc2-c2ccc3[nH]nc(C)c3c2)c1
InChIKey: NDGUSFBZIMQWNQ-SANMLTNESA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 32.3 nM (pChEMBL 7.489999771118164)
Descriptors: MW 450.54, ALogP 5.76, HBA 5, HBD 4, PSA 94.06, QED 0.26
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)c1cncc(-c2cnn(C)c2)c1
InChIKey: BMEXIUCHJUGPRB-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus expression system using fluorescent-polyGT as substrate preincubated for 10 mins followed by substrate measured after 1 hr in presence of 18 uM ATP by LanthaScreen TR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 479.46, ALogP 5.31, HBA 5, HBD 2, PSA 88.91, QED 0.41
Compound (SMILES): C[C@@H]1COC(C)(C)C(=O)N1c1cc(-c2cc(C(F)(F)F)c3c(N)ncnn23)ccc1C#N
InChIKey: ZCTOUSIBFSPSOQ-LLVKDONJSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in ACD-treated human whole blood assessed as reduction in IFNgammaX production measured after 1 hr
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 444.42, ALogP 3.4, HBA 7, HBD 1, PSA 109.54, QED 0.65
Compound (SMILES): CC(=O)N1CCN(c2ccc([C@H]3CN([C@H]4CCc5cccc(F)c54)C[C@@H]3N(C)C)cc2)CC1
InChIKey: HONKOMBKMLYRBQ-AFESJLNVSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to His tagged human EED (77 to 441 residues) expressed in Escherichia coli BL21(DE3)-T1R by ITC method
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 450.6, ALogP 3.51, HBA 4, HBD 0, PSA 30.03, QED 0.71
Compound (SMILES): COc1ccc2c(c1)CCN(C(=O)C1CCN(c3c(C#N)cnc4ccc(F)cc34)CC1)C2
InChIKey: LKPXZHBIFKZBSO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 444.51, ALogP 4.06, HBA 5, HBD 0, PSA 69.46, QED 0.61
Compound (SMILES): CC(C)C(NC(=O)/C(=C/c1ccccc1)CN1CCN(c2cccc(Cl)c2)CC1)C(=O)O
InChIKey: HFYPJMFVLWYWJI-HMMYKYKNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at recombinant human KOR expressed in HEK293T cells assessed as inhibition of forskolin-stimulated cAMP level preincubated for 15 to 20 mins followed by forskolin addition by GloSensor assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 455.99, ALogP 3.77, HBA 4, HBD 2, PSA 72.88, QED 0.59
Compound (SMILES): Clc1ccnc2[nH]c(-c3ccc(N4CCNCC4)cc3)cc12
InChIKey: FJQBSGFTULZRMG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 312.8, ALogP 3.29, HBA 3, HBD 2, PSA 43.95, QED 0.76
Compound (SMILES): O=c1[nH]c(-c2ccc(OCc3ccc(F)cc3F)cc2)nc2ccccc12
InChIKey: JHDBNFXRMWLNDK-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 expressed in yeast microsomal membranes using 7-ethoxyresorufin as substrate by fluorescence assay
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 364.35, ALogP 4.45, HBA 3, HBD 1, PSA 54.98, QED 0.58
Compound (SMILES): C[C@@H](Oc1cc2sc(=O)n(CCC(=O)O)c2cc1Cl)c1ccccn1
InChIKey: JYVMHTZJJGNUIR-SNVBAGLBSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human KMO expressed in HEK293 cells using kynurenine as substrate measured after 20 hrs by LC-MS/MS analysis
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 378.84, ALogP 3.73, HBA 6, HBD 1, PSA 81.42, QED 0.71
Compound (SMILES): CCNC(=O)c1cc2c(N3CCOC[C@@H]3C)ccnc2n1C
InChIKey: SYYSMZCCSNLTHZ-NSHDSACASA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: GPCRScan assay: inhibition of D4
Measurement: Ki = 735.98 nM (pChEMBL 6.130000114440918)
Descriptors: MW 302.38, ALogP 1.55, HBA 5, HBD 1, PSA 59.39, QED 0.93
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C1CNCCN1CC2
InChIKey: COMVVKFCZPWGAV-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) using TK as substrate after 30 mins by HTRF assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 543.09, ALogP 4.31, HBA 9, HBD 3, PSA 108.48, QED 0.4
Compound (SMILES): CC(C)c1cc(C(=O)N2CCC(Oc3ccccn3)C2)[nH]n1
InChIKey: ZYHBEOXHPDWBGM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: KDM5 Enzyme Assay: Full length KDM5A enzyme was expressed and purified inhouse. Biotin-H3K4me3 peptide was purchased from New England Biolabs. HTRF reagents (containing Eu-labeled H3K4me1-2 antibody, and streptavidin-XL665) were purchased from Cis-Bio International. Plates were read on an Envision multi-label plate reader (Perkin Elmer).The HTRF assay mixture contained 2 nM full length KDM5A enzyme, 100 nM H3K4Me3 peptide substrate, 1 uM 2-OG, 100 uM Fe2+, 500 uM ascorbate. 50 mM HEPES pH 7.0 buffer, 0.01% Triton-X 100, 2 mM DTT, 0.25% DMSO at a final volume of 10 uL.The enzyme reaction was carried out at room temperature in black Proxiplate 384-Plus plate (Corning. Costar) within 30 minutes, in the presence of varying concentration of a test compound. At the end of enzyme reaction, 5 uL of 1 mM EDTA were added to quench the reaction and then the detection reagents (5 uL) were added to give final concentrations of 0.5 nM Eu-labeled H3K4me1-2 antibody, and 50 nM streptavidin-XL665. The plates were incubated at room temperature for 60 minutes and then read in the Envision plate reader. The readouts were transformed into % inhibition, and IC50 value of a test compounds was generated by using four parameters curve fitting (Model 205 in XLFIT5, iDBS).
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 300.36, ALogP 2.22, HBA 4, HBD 1, PSA 71.11, QED 0.94
Compound (SMILES): CSc1nc(N(C(=O)OC(C)CN2CCN(C)CC2)c2cccc(Br)c2)c2cnn(CC(C)c3ccccc3)c2n1
InChIKey: DAIZESMIDQCQRX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human wild type full length N-terminal GST/6His-tagged SRC (M1 to L536 residues) expressed in baculovirus infected Sf9 cells using src peptide as substrate after 5 mins in presence of [gamma-32P]ATP by scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 638.64, ALogP 6.03, HBA 9, HBD 0, PSA 79.62, QED 0.16
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2ccccc2/C=N/c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: WNKWCHDPGJJDPC-RNIAWFEPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 844.5 nM (pChEMBL 6.070000171661377)
Descriptors: MW 442.52, ALogP 2.48, HBA 6, HBD 2, PSA 145.04, QED 0.56
Compound (SMILES): CC(=O)Nc1cc(C)nc(C2CCN(C(=O)c3cc(C(C)C)n[nH]3)C2)c1
InChIKey: ILWPUMUQJZDDAZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: KDM5 Enzyme Assay: Full length KDM5A enzyme was expressed and purified inhouse. Biotin-H3K4me3 peptide was purchased from New England Biolabs. HTRF reagents (containing Eu-labeled H3K4me1-2 antibody, and streptavidin-XL665) were purchased from Cis-Bio International. Plates were read on an Envision multi-label plate reader (Perkin Elmer).The HTRF assay mixture contained 2 nM full length KDM5A enzyme, 100 nM H3K4Me3 peptide substrate, 1 uM 2-OG, 100 uM Fe2+, 500 uM ascorbate. 50 mM HEPES pH 7.0 buffer, 0.01% Triton-X 100, 2 mM DTT, 0.25% DMSO at a final volume of 10 uL.The enzyme reaction was carried out at room temperature in black Proxiplate 384-Plus plate (Corning. Costar) within 30 minutes, in the presence of varying concentration of a test compound. At the end of enzyme reaction, 5 uL of 1 mM EDTA were added to quench the reaction and then the detection reagents (5 uL) were added to give final concentrations of 0.5 nM Eu-labeled H3K4me1-2 antibody, and 50 nM streptavidin-XL665. The plates were incubated at room temperature for 60 minutes and then read in the Envision plate reader. The readouts were transformed into % inhibition, and IC50 value of a test compounds was generated by using four parameters curve fitting (Model 205 in XLFIT5, iDBS).
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 355.44, ALogP 2.82, HBA 4, HBD 2, PSA 90.98, QED 0.88
Compound (SMILES): Nc1cc(Nc2nccc3nc(-c4c(Cl)cccc4Cl)[nH]c23)ncn1
InChIKey: GYBXQCLWSUJTMN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by biochemical assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 372.22, ALogP 4.05, HBA 6, HBD 3, PSA 105.4, QED 0.5
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCSC)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](C)N)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)C)C(=O)N2
InChIKey: BWSDHMLPMBAARF-IHKHYUOGSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha6/alpha3beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 5 mins at -70 mV holding potential by two electrode voltage clamp method
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 1517.87
Compound (SMILES): CC(C)(C)c1ccccc1Oc1ccc(N2CCC[C@H]2CC(=O)O)cc1
InChIKey: BXWJIEUCTXBYQV-KRWDZBQOSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 353.46, ALogP 5.22, HBA 3, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): COc1cnc2c(c1)C(=O)c1c-2n(CCCN2CCNCC2)c(=O)c2cc([N+](=O)[O-])ccc12
InChIKey: AJWWCEIFWTXJEW-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human Tdp2 assessed as decrease in alpha 32P-cordycepin-3'-labeled DNA breaks after 15 mins by PAGE analysis
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 449.47, ALogP 1.82, HBA 9, HBD 1, PSA 119.6, QED 0.35
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C[C@@H](O)[C@@H]4[C@@H](C(C)=O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: MLAAWJXDCTXSPC-XGWMCFOASA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of full-length mouse 11beta-HSD2 expressed in HEK293 microsomal fraction using [3H]cortisone as substrate after 1 hr by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.62, ALogP 5.16, HBA 4, HBD 1, PSA 63.6, QED 0.63
Compound (SMILES): CCCn1c(Oc2cccc(C(F)(F)F)c2)nc2nc(C3CCCC3)[nH]c2c1=O
InChIKey: WIJBSDWAEYSXRC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in HEK293 cells assessed as reduction in CPA-mediated inhibition of forskolin-stimulated cAMP level preincubated for 15 mins followed by CPA treatment for 15 mins and subsequent addition of forskolin measured after 30 mins by HTRF assay
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 406.41, ALogP 5, HBA 5, HBD 1, PSA 72.8, QED 0.65
Compound (SMILES): COc1ccc(CCCNC(=O)c2cc3ccc(O)cc3oc2=O)cc1
InChIKey: ZUNCLGAPQBIVCJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of recombinant human AKR1B1 using pyridine-3-aldehyde as substrate
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 353.37, ALogP 2.87, HBA 5, HBD 2, PSA 88.77, QED 0.53
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: NCEKQFRJVMDWID-FVMQRRFMSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 1051.35
Compound (SMILES): CCCc1ccc(NC(=O)c2ccccc2NC(=O)Nc2ccccc2[N+](=O)[O-])cc1
InChIKey: XPYLSUUYWSRWKK-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxantrone induced antiproliferative activity by measuring mitoxantrone IC50 at 3 uM preincubated for 2 hrs followed by mitoxantrone addition measured after 72 hrs by MTT assay (Rvb = 6.161 +/- 0.172 microM)
Measurement: IC50 = 2563 nM (pChEMBL 5.590000152587891)
Descriptors: MW 418.45, ALogP 5.44, HBA 4, HBD 3, PSA 113.37, QED 0.35
Compound (SMILES): O=C(Cc1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F)NCCc1ccccn1
InChIKey: HJILGUROKLBRQN-URXFXBBRSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Bos taurus
UniProt: P28327
Assay: Inhibition of bovine GRK1 (1 to 535 residues) after 5 mins after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 491.56, ALogP 3.62, HBA 6, HBD 2, PSA 81.71, QED 0.48
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)C4CCCCC4)cc3)nc(N3CCOCC3)n2)n[nH]1
InChIKey: QCZCDPXYRCMYOA-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 24 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 494.63, ALogP 4.15, HBA 9, HBD 3, PSA 120.95, QED 0.44
Compound (SMILES): Cl.NCCCN1N=C(/C=C/c2ccc(O)cc2)c2ccccc2N(Cc2ccc3ccccc3c2)C1=O
InChIKey: HVOXRENQLXJUEN-IWSIBTJSSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Allosteric modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aorta assessed as change in URP-mediated aortic ring contraction by measuring URP pEC50 at 10'-5M preincubated for 15 mins followed by URP addition (Rvb = 8.09 +/- 0.03 No_unit)
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 476.58, ALogP 5.75, HBA 4, HBD 2, PSA 82.16, QED 0.36
Compound (SMILES): C=CC(=O)N1C[C@H](C)C[C@H](Nc2ncnc3[nH]ccc23)C1
InChIKey: TVXJKTOQQYIZSA-MNOVXSKESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: JAK Caliper Enzyme Assay: Test article was solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. An 11-point half log dilution series was created in DMSO with a top concentration of 600 μM. The test compound plate also contained positive control wells containing a known inhibitor to define 100% inhibition and negative control wells containing DMSO to define no inhibition. The compound plates were diluted 1 to 60 resulting in a top final assay compound concentration of 10 μM and a 2% DMSO concentration.Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovine serum albumin (BSA), 0.0005% Tween 20, 4 μM ATP and 1 μM peptide substrate. The JAK3 assays contained 1 μM of the JAKtide peptide (FITC-KGGEEEEYFELVKK). The assays were initiated by the addition 1 nM JAK3 enzyme and were incubated at room temperature 75 minutes for JAK3. Enzyme concentrations and incubation times were optimized for each new enzyme preps and were modified slightly over time to ensure 20%-30% phosphorylation. The assays were stopped with a final concentration of 10 mM EDTA, 0.1% Coating Reagent and 100 mM HEPES, pH=7.4. The assay plates were placed on a Caliper Life Science Lab Chip 3000 (LC3000) instrument, and each well was sampled using appropriate separation conditions to measure the unphosphorylated and phosphorylated peptide.
Measurement: IC50 = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 285.35, ALogP 1.79, HBA 4, HBD 2, PSA 73.91, QED 0.84
Compound (SMILES): Cc1cc(N)nc(CCc2cc(CCCN(C)C)cc(C(F)(F)F)c2)c1
InChIKey: CTKGSJUPWJLHAK-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse macrophage iNOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production by measuring oxidation of oxyHb to metHb measured for 6 mins by hemoglobin- NO capture assay
Measurement: Ki = 36017 nM (pChEMBL 4.440000057220459)
Descriptors: MW 365.44, ALogP 4.27, HBA 3, HBD 1, PSA 42.15, QED 0.8
Compound (SMILES): O=S(=O)(NCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1ccc2ccccc2c1
InChIKey: BXCDGOZRLHWEFT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor expressed in CHO-K1 cell membranes after 120 mins by scintillation counting
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 466.01, ALogP 5.04, HBA 3, HBD 2, PSA 65.2, QED 0.42
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(-c2cn(CCCCCC(=O)NO)nn2)cn1
InChIKey: MCTRDIIBQIPGJD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 417.51, ALogP 1.48, HBA 8, HBD 3, PSA 125.27, QED 0.26
Compound (SMILES): C[C@H]1[C@H](c2ccc(F)cc2)OC(=O)N1c1cc(Cl)cc(C#N)c1
InChIKey: HLILQXQIGQCPRZ-MGPLVRAMSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920R3
Assay: Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 mins by TopCount microscintillation counting assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 330.75, ALogP 4.44, HBA 3, HBD 0, PSA 53.33, QED 0.82
Compound (SMILES): COc1cc2nc(N(C)C(C)C)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: RINVPEJSDRLKKC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of human GLP catalytic domain (951 to 1235 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated H3 (1 to 25 residues) as substrate preincubated for 20 mins in presence of [3H]SAM measured after 2 hrs by scintillation proximity assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 373.5, ALogP 3, HBA 7, HBD 1, PSA 62.75, QED 0.83
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1cc(F)c(F)cc1Cl
InChIKey: UHNIYHZMQITKAW-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 345.69, ALogP 2.89, HBA 6, HBD 0, PSA 87.26, QED 0.36
Compound (SMILES): O=C(C1CCN(c2cc(Oc3ccc(F)cc3F)ncn2)CC1)N1CCC2CCCCC2C1
InChIKey: BAKMTPXQGKHFTQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at recombinant human M4 receptor expressed in CHO cells co-expressing Gqi5 by calcium mobilization assay
Measurement: IC50 = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 456.54, ALogP 4.8, HBA 5, HBD 0, PSA 58.56, QED 0.66
Compound (SMILES): C1=Cc2nc1c(-c1ccncc1)c1ccc([nH]1)c(-c1ccncc1)c1nc(c(-c3ccncc3)c3ccc([nH]3)c2-c2ccncc2)C=C1
InChIKey: DNZSHSJERXNJGX-XXDGMDECSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of recombinant human topoisomerase-1 expressed in baculovirus infected sf9 cells using supercoiled pBS SK(+) DNA as substrate preincubated for 5 mins followed by substrate addition measured after 15 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 618.7, ALogP 8.9, HBA 6, HBD 2, PSA 108.92, QED 0.2