lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C[C@H](C#N)C[C@H]2C(=O)N[C@H](C=O)Cc2ccccc2)cc1
InChIKey: XVWXCCZGFARKAQ-ZJOUEHCJSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Compound was tested for inhibitory activity against Cathepsin B.
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 425.51, ALogP 1.82, HBA 5, HBD 1, PSA 107.34, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C[C@H](N=[N+]=[N-])C[C@H]2C(=O)N[C@H](C=O)Cc2ccccc2)cc1
InChIKey: MJCWWRJKJMHIET-HBFSDRIKSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Compound was tested for inhibitory activity against Cathepsin B.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.51, ALogP 2.36, HBA 5, HBD 1, PSA 132.31, QED 0.29
Compound (SMILES): COc1cc(C[C@@H](C)N)cc(OC)c1
InChIKey: PDCLPGSYMZLLDX-MRVPVSSYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from A9 cells stably expressing rat 5-hydroxytryptamine 2C receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 195.26, ALogP 1.59, HBA 3, HBD 1, PSA 44.48, QED 0.79
Compound (SMILES): CCCCCC1(CCCCC)N[C@H](c2nc(-c3ccccc3)c[nH]2)Cc2c1[nH]c1ccccc21
InChIKey: DGSMSHNIDMODOQ-SANMLTNESA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of [125 I -Tyr]SRIF-14 binding to membranes isolated from CHO-K1 cells expressing cloned human SRIF receptor (sst-1) subtype
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 454.66, ALogP 7.8, HBA 2, HBD 3, PSA 56.5, QED 0.21
Compound (SMILES): CC1(C2CCCCC2)N[C@H](c2nc(-c3ccccc3)c[nH]2)Cc2c1[nH]c1ccccc21
InChIKey: VOSXUKXXGOUBDV-DCCUJTHKSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of [125 I -Tyr]SRIF-14 binding to membranes isolated from CHO-K1 cells expressing cloned human SRIF receptor (sst-1) subtype
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 410.57, ALogP 6.24, HBA 2, HBD 3, PSA 56.5, QED 0.37
Compound (SMILES): CCN1[C@@H](c2ccc(-c3cc(S(=O)(=O)CC)ccc3OC)[nH]2)CC[C@H]1c1ccccc1
InChIKey: OVLGSRKGTAEWQF-BJKOFHAPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity, displacement of [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 438.59, ALogP 5.38, HBA 4, HBD 1, PSA 62.4, QED 0.54
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(Nc4ccccc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: FUMBLBJFVJXVBV-VWMXVWASSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Incorporation of [35S]- GTPgammaS into CHO membranes expressing human Opioid receptor mu 1
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 346.52, ALogP 5.36, HBA 2, HBD 1, PSA 15.27, QED 0.8
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(N)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: STNPURITMRUHGJ-RZAIGCCYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to displace radioligand [3H]naltrindole on Opioid receptor delta 1 in guinea pig membranes.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 270.42, ALogP 3.2, HBA 2, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)O2
InChIKey: NTUSSASAJLMJNB-BFIDETRKSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-B1 overexpressed in CHO cells assessed as inhibition of transfer of the fluorescent lipid DiI from HDL particles to cells after 3 hrs
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 641.17, ALogP 3.29, HBA 9, HBD 2, PSA 159.35, QED 0.36
Compound (SMILES): C[C@@H]1CCCCO[C@@H](CN(C)C(=O)Nc2cccc3ccccc23)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O1
InChIKey: MDXCNNUEDCXFGI-QLPOITFWSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 716.9, ALogP 6.6, HBA 7, HBD 3, PSA 137.51, QED 0.19
Compound (SMILES): Fc1ccc(CN2CCN(c3ncc(Cc4ccccc4)cn3)CC2)c(Cl)c1
InChIKey: XEDSSSZOTSUILN-UHFFFAOYSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 = 1059 nM (pChEMBL 5.96999979019165)
Descriptors: MW 396.9, ALogP 4.18, HBA 4, HBD 0, PSA 32.26, QED 0.65
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2O[C@H]1CN(C)S(=O)(=O)c1cccc(Cl)c1
InChIKey: LFAAAGOOMGHFSS-DVHCVUMVSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-B1 overexpressed in CHO cells assessed as inhibition of transfer of the fluorescent lipid DiI from HDL particles to cells after 3 hrs
Measurement: IC50 > 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 592.16, ALogP 4.4, HBA 6, HBD 2, PSA 116.25, QED 0.47
Compound (SMILES): COC(=O)[C@]1(c2ccccc2)C[C@@H]1CN1CC[C@@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: ZQZLNUMNWMAXIZ-KTOYNHEESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Tested for binding affinity by [3H]diprenorphine displacement for Opioid receptor delta 1 are carried on crude membrane fractions obtained from the whole rat brain minus cerebellum.
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 405.54, ALogP 4.05, HBA 4, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H]([C@H](C)c2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: MCTYNMAXUZDSBU-DJPPPKSRSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Effective concentration against Melanocortin 1 receptor transfected into L-cells was determined by concentration of peptide for 50% maximal cAMP generation
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1038.22
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H]([C@@H](C)c2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: MCTYNMAXUZDSBU-FWJGWMRVSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Effective concentration against Melanocortin 1 receptor transfected into L-cells was determined by concentration of peptide for 50% maximal cAMP generation
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1038.22
Compound (SMILES): NC(=O)c1csc([C@H]2O[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)n1
InChIKey: INQLNSVYIFCUML-YYKMIFDDSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Sus scrofa
UniProt: P11708
Assay: In vitro inhibitory activity against pig heart cytoplasmic malate dehydrogenase (MDH)
Measurement: Ki = 36300 nM (pChEMBL 4.440000057220459)
Descriptors: MW 669.46, ALogP -2.3, HBA 19, HBD 8, PSA 327.27, QED 0.1
Compound (SMILES): BP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)O
InChIKey: KHMUPMBEWSCYSG-VWJVIAGJSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49651
Assay: Agonist activity at rat pancreas P2Y1 receptor assessed as enhancement of insulin secretion
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 549.1
Compound (SMILES): NC(=O)c1ccc[n+]([C@H]2O[C@@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@H](O)[C@@H]2O)c1
InChIKey: XJLXINKUBYWONI-DQQFMEOOSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Thermodynamic Dissociation Constant for compound-Phe31-dihydrofolate reductase (DHFR) complex at pH 7
Measurement: Kd = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 743.41, ALogP -3.53, HBA 19, HBD 8, PSA 367.62, QED 0.06
Compound (SMILES): CCCCSc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: VVIHCMASBGERAP-QYVSTXNMSA-N
Target: Ectonucleoside triphosphate diphosphohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49961
Assay: Inhibition of human CD39 using ATP as substrate preincubated for 3 mins followed by substrate addition and measured after 10 to 15 mins by Malachite green reagent based assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 595.36, ALogP 0.26, HBA 15, HBD 7, PSA 279.13, QED 0.1
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@]2(CC1)OCCc1c3cc(F)ccc3[nH]c12
InChIKey: CSMVOZKEWSOFER-RQNOJGIXSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at recombinant human nociceptin opioid receptor expressed in CHOK1 cell membranes after 45 mins by GTPgamma(35)S binding assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 378.49, ALogP 5.11, HBA 2, HBD 1, PSA 28.26, QED 0.67
Compound (SMILES): Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O
InChIKey: ZIAOVIPSKUPPQW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 425.75, ALogP 2.65, HBA 7, HBD 1, PSA 105.7, QED 0.69
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccnc4ccc(C(N)=O)cc24)CCC3)n1
InChIKey: IVRXNBXKWIJUQB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by radioisotopic assay
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 369.43, ALogP 3.51, HBA 5, HBD 1, PSA 86.69, QED 0.6
Compound (SMILES): O=C(CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O)OCCCCO[N+](=O)[O-]
InChIKey: LOVMMUBRQUFEAH-UIEAZXIASA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 507.62, ALogP 3.77, HBA 8, HBD 3, PSA 139.36, QED 0.09
Compound (SMILES): CN1Cc2cc(-c3ccc(N)nn3)ccc2[C@H](c2ccc3ccccc3c2)C1
InChIKey: VCIBGDSRPUOBOG-QFIPXVFZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to DAT (unknown origin)
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 366.47, ALogP 4.46, HBA 4, HBD 1, PSA 55.04, QED 0.57
Compound (SMILES): CC(C)(O)c1ccccc1-c1ccc2[nH]c(/C=C/c3ccc(C(F)(F)F)cc3)nc2c1
InChIKey: ORDHXXHTBUZRCN-NTEUORMPSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at recombinant rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced Ca2+ influx preincubated for 5 mins followed by capsaicin challenge
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 422.45, ALogP 6.65, HBA 2, HBD 2, PSA 48.91, QED 0.39
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc(Nc4ccc(C(F)(F)F)nc4)cn3)cc2)CC1
InChIKey: GXALXAKNHIROPE-QAQDUYKDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 in serum starved HEK293 cells assessed as inhibition of triglyceride synthesis incubated for 20 mins followed by 13C-addition of 13C-oleic acid pre-complexed with BSA for 120 mins by LC-MS-based mass spectrophotometric analysis
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 455.48, ALogP 6.65, HBA 4, HBD 2, PSA 75.11, QED 0.44
Compound (SMILES): O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1)NO
InChIKey: QGZYDVAGYRLSKP-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using tripeptide MAZ-1675 as substrate after 30 mins
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 433.51, ALogP 4.13, HBA 6, HBD 3, PSA 107.45, QED 0.24
Compound (SMILES): COc1cc2c(cc1OC)[C@H]1C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN1CC2
InChIKey: GEJDGVNQKABXKG-CFKGEZKQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 418.58, ALogP 3.56, HBA 6, HBD 1, PSA 74.02, QED 0.68
Compound (SMILES): [11CH3]n1c2c(c3ccccc31)C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5
InChIKey: CRTCCMARDBQOKA-WGSUCOSMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to delta opioid receptor
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 428.53, ALogP 3.58, HBA 5, HBD 2, PSA 57.86, QED 0.66
Compound (SMILES): N#C[C@H]1CCCN1C(=O)[C@@H](N)CCC(=O)N1Cc2ccccc2C1.O=C(O)C(F)(F)F
InChIKey: QYOLOWOVJRCOHW-RCPFAERMSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 326.4, ALogP 1.15, HBA 4, HBD 1, PSA 90.43, QED 0.9
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCNC1=O)C(O)S(=O)(=O)O
InChIKey: BSPZFJDYQHDZNR-ASPXRTSYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human calpain 1 using (DABCYL)-TPLKSPPPSPR-(EDANS) as substrate incubated for 30 mins in presence of calcium ions and GSH and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 485.56, ALogP 0.54, HBA 7, HBD 5, PSA 171.13, QED 0.28
Compound (SMILES): COc1ccc(C2(C)CCSC(N)=N2)cc1
InChIKey: VKHSIJFRPDEMHV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MR121-labeled WSEVNLDAEFRC peptide as substrate incubated for 4 mins prior to substrate addition measured after 2 mins by fluorescence assay
Measurement: IC50 = 41200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 236.34, ALogP 2.36, HBA 4, HBD 1, PSA 47.61, QED 0.86
Compound (SMILES): CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
InChIKey: SEALOBQTUQIVGU-QNIJNHAOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 563.7, ALogP 2.13, HBA 6, HBD 3, PSA 118.21, QED 0.52
Compound (SMILES): CC(C)c1nn(-c2cnccn2)c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: TVZACJNNVHKXCP-LFXPJKTASA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Tested in vitro for the inhibition of HMG-CoA reductase from partially purified microsomal preparations.
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 440.48, ALogP 3.19, HBA 7, HBD 3, PSA 121.36, QED 0.47
Compound (SMILES): CC(C)c1nn(-c2ccccn2)c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: PIABXITYZIUXBZ-QKPRLWPNSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Tested in vitro for the inhibition of HMG-CoA reductase from partially purified microsomal preparations.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 439.49, ALogP 3.8, HBA 6, HBD 3, PSA 108.47, QED 0.47
Compound (SMILES): C[C@]12O[C@@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O
InChIKey: UIARLYUEJFELEN-ATANMQQVSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin)
Measurement: IC50 < 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 439.47, ALogP 3.47, HBA 6, HBD 3, PSA 88.65, QED 0.37
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O[P@](C)(=O)S)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: OPFKWSWJXPDBJS-KTDVSAEISA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition against estrone sulfatase in breast tumor preparations
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 364.45, ALogP 5.24, HBA 3, HBD 1, PSA 43.37, QED 0.58
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C[C@@H]1CCCO1
InChIKey: NLKLXMMOJZHSCB-IVJVFBROSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 from guinea pig brain using [3H]naltrindole as radioligand
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 301.43, ALogP 3.1, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): C=CC[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)OCc3ccccc3)[C@H]12
InChIKey: NVBQLAIMDONNNW-OWCLPIDISA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The compound was tested for inhibition of thrombin with a pre-incubation time of 15 min.
Measurement: IC50 = 53170 nM (pChEMBL 4.269999980926514)
Descriptors: MW 378.45, ALogP 1.76, HBA 5, HBD 0, PSA 83.99, QED 0.73
Compound (SMILES): CC1(C)[C@H]2CC[C@@]1(C)[C@H](OC(=O)N[C@](C)(Cc1c[nH]c3ccccc13)C(=O)NC[C@H](NC(=O)CCC(=O)O)c1ccccc1)C2
InChIKey: NNTPEWZUKRSTMM-PERKMCGGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding of [3H]propionyl-CCK-8 to Cholecystokinin type A receptor from rat pancreas
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 616.76, ALogP 5.25, HBA 5, HBD 5, PSA 149.62, QED 0.19
Compound (SMILES): CC1(C)[C@@H]2CC[C@]1(C)C(=O)C2=O
InChIKey: VNQXSTWCDUXYEZ-LHLIQPBNSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 166.22, ALogP 1.58, HBA 2, HBD 0, PSA 34.14, QED 0.51
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3C[C@@H]3c3ccccc3)CC2)cc1
InChIKey: VKBTYOLWPAQPQN-RTWAWAEBSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin activated human F13a by fluorescent transamidation assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 439.54, ALogP 2.45, HBA 4, HBD 1, PSA 86.79, QED 0.7
Compound (SMILES): CCCCCC1(CCCCC)N[C@H](c2nc(-c3ccccc3)c[nH]2)Cc2c1[nH]c1ccccc21
InChIKey: DGSMSHNIDMODOQ-SANMLTNESA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibition of [125 I -Tyr]SRIF-14 binding to membranes isolated from CHO-K1 cells expressing cloned human SRIF receptor (sst-2) subtype
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 454.66, ALogP 7.8, HBA 2, HBD 3, PSA 56.5, QED 0.21
Compound (SMILES): CC1(C2CCCCC2)N[C@H](c2nc(-c3ccccc3)c[nH]2)Cc2c1[nH]c1ccccc21
InChIKey: VOSXUKXXGOUBDV-DCCUJTHKSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibition of [125 I -Tyr]SRIF-14 binding to membranes isolated from CHO-K1 cells expressing cloned human SRIF receptor (sst-2) subtype
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 410.57, ALogP 6.24, HBA 2, HBD 3, PSA 56.5, QED 0.37
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(Nc4ccccc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: FUMBLBJFVJXVBV-VWMXVWASSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 using [3H]DAMGO as radioligand
Measurement: Ki ~ 1.3 nM (pChEMBL 8.88599967956543)
Descriptors: MW 346.52, ALogP 5.36, HBA 2, HBD 1, PSA 15.27, QED 0.8
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(N)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: STNPURITMRUHGJ-RZAIGCCYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity to displace radioligand [3H]U-69593 on Opioid receptor kappa 1 in guinea pig membranes.
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 270.42, ALogP 3.2, HBA 2, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2O[C@H]1CN(C)S(=O)(=O)c1cccc(Cl)c1
InChIKey: LFAAAGOOMGHFSS-DVHCVUMVSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PubChem BioAssay. HDL Counter Assay: 3/24 Cytotox Measured in Cell-Based System Using Plate Reader - 2085-02_Inhibitor_Dose_DryPowder_Activity_Set6. (Class of assay: confirmatory) 
Measurement: AC50 = 48580 nM (pChEMBL 4.309999942779541)
Descriptors: MW 592.16, ALogP 4.4, HBA 6, HBD 2, PSA 116.25, QED 0.47
Compound (SMILES): NC(=O)c1csc([C@H]2O[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)n1
InChIKey: INQLNSVYIFCUML-YYKMIFDDSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: The compound was assayed to determine the inhibitory activity against human Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 669.46, ALogP -2.3, HBA 19, HBD 8, PSA 327.27, QED 0.1
Compound (SMILES): NC(=O)c1ccc[n+]([C@H]2O[C@@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@H](O)[C@@H]2O)c1
InChIKey: XJLXINKUBYWONI-DQQFMEOOSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Thermodynamic Dissociation Constant for compound-Tyr31-dihydrofolate reductase (DHFR) complex at pH 7
Measurement: Kd = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 743.41, ALogP -3.53, HBA 19, HBD 8, PSA 367.62, QED 0.06
Compound (SMILES): CCCCSc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: VVIHCMASBGERAP-QYVSTXNMSA-N
Target: Adenylate kinase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29410
Assay: Competitive inhibition of Sprague-Dawley rat liver adenylate kinase 2 by Lineweaver-Burk plot analysis
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 595.36, ALogP 0.26, HBA 15, HBD 7, PSA 279.13, QED 0.1
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@]2(CC1)OCCc1c3cc(F)ccc3[nH]c12
InChIKey: CSMVOZKEWSOFER-RQNOJGIXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at recombinant human mu opioid receptor expressed in CHOK1 cell membranes after 45 mins by GTPgamma(35)S binding assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 378.49, ALogP 5.11, HBA 2, HBD 1, PSA 28.26, QED 0.67
Compound (SMILES): Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O
InChIKey: ZIAOVIPSKUPPQW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG potassium channel expressed in CHO cells by automated patch clamp electrophysiological assay
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 425.75, ALogP 2.65, HBA 7, HBD 1, PSA 105.7, QED 0.69
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccnc4ccc(C(N)=O)cc24)CCC3)n1
InChIKey: IVRXNBXKWIJUQB-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in human HaCaT cells assessed as inhibition of TGFbeta1-induced luciferase activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 369.43, ALogP 3.51, HBA 5, HBD 1, PSA 86.69, QED 0.6
Compound (SMILES): O=C(CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O)OCCCCO[N+](=O)[O-]
InChIKey: LOVMMUBRQUFEAH-UIEAZXIASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 507.62, ALogP 3.77, HBA 8, HBD 3, PSA 139.36, QED 0.09
Compound (SMILES): CC(C)(O)c1ccccc1-c1ccc2[nH]c(/C=C/c3ccc(C(F)(F)F)cc3)nc2c1
InChIKey: ORDHXXHTBUZRCN-NTEUORMPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 422.45, ALogP 6.65, HBA 2, HBD 2, PSA 48.91, QED 0.39
Compound (SMILES): O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1)NO
InChIKey: QGZYDVAGYRLSKP-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 (unknown origin) using tripeptide MAZ-1675 as substrate after 30 mins
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 433.51, ALogP 4.13, HBA 6, HBD 3, PSA 107.45, QED 0.24
Compound (SMILES): COc1cc2c(cc1OC)[C@H]1C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN1CC2
InChIKey: GEJDGVNQKABXKG-CFKGEZKQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 418.58, ALogP 3.56, HBA 6, HBD 1, PSA 74.02, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCNC1=O)C(O)S(=O)(=O)O
InChIKey: BSPZFJDYQHDZNR-ASPXRTSYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 N-terminal 6His-SUMO-tagged 3CL protease expressed in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKM-Glu-Edans fluorogenic peptide as substrate pre-incubated for 30 mins in absence of GSH followed by substrate addition measured after 30 mins by FRET assay
Measurement: IC50 = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 485.56, ALogP 0.54, HBA 7, HBD 5, PSA 171.13, QED 0.28
Compound (SMILES): CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
InChIKey: SEALOBQTUQIVGU-QNIJNHAOSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 563.7, ALogP 2.13, HBA 6, HBD 3, PSA 118.21, QED 0.52
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O[P@](C)(=O)S)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: OPFKWSWJXPDBJS-KTDVSAEISA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition against estrone sulfatase in placental preparation
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 364.45, ALogP 5.24, HBA 3, HBD 1, PSA 43.37, QED 0.58
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C[C@@H]1CCCO1
InChIKey: NLKLXMMOJZHSCB-IVJVFBROSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H]U-69593 as radioligand
Measurement: Ki = 0.073 nM (pChEMBL 10.140000343322754)
Descriptors: MW 301.43, ALogP 3.1, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): C=CC[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)OCc3ccccc3)[C@H]12
InChIKey: NVBQLAIMDONNNW-OWCLPIDISA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: The compound was tested for inhibition of Chymotrypsinogen with a pre-incubation time of 15 min
Measurement: IC50 = 40600 nM (pChEMBL 4.389999866485596)
Descriptors: MW 378.45, ALogP 1.76, HBA 5, HBD 0, PSA 83.99, QED 0.73
Compound (SMILES): CC1(C)[C@H]2CC[C@@]1(C)[C@H](OC(=O)N[C@](C)(Cc1c[nH]c3ccccc13)C(=O)NC[C@H](NC(=O)CCC(=O)O)c1ccccc1)C2
InChIKey: NNTPEWZUKRSTMM-PERKMCGGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Binding of [3H]propionyl-CCK-8 to Cholecystokinin type B receptor from rat cerebral cortex.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 616.76, ALogP 5.25, HBA 5, HBD 5, PSA 149.62, QED 0.19
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3C[C@@H]3c3ccccc3)CC2)cc1
InChIKey: VKBTYOLWPAQPQN-RTWAWAEBSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human TG2 in HEK cells by fluorescent transamidation assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 439.54, ALogP 2.45, HBA 4, HBD 1, PSA 86.79, QED 0.7
Compound (SMILES): CCCCCC1(CCCCC)N[C@H](c2nc(-c3ccccc3)c[nH]2)Cc2c1[nH]c1ccccc21
InChIKey: DGSMSHNIDMODOQ-SANMLTNESA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Inhibition of [125 I -Tyr]SRIF-14 binding to membranes isolated from CHO-K1 cells expressing cloned human SRIF receptor (sst-4) subtype
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 454.66, ALogP 7.8, HBA 2, HBD 3, PSA 56.5, QED 0.21
Compound (SMILES): CC1(C2CCCCC2)N[C@H](c2nc(-c3ccccc3)c[nH]2)Cc2c1[nH]c1ccccc21
InChIKey: VOSXUKXXGOUBDV-DCCUJTHKSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Inhibition of [125 I -Tyr]SRIF-14 binding to membranes isolated from CHO-K1 cells expressing cloned human SRIF receptor (sst-4) subtype
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 410.57, ALogP 6.24, HBA 2, HBD 3, PSA 56.5, QED 0.37
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(Nc4ccccc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: FUMBLBJFVJXVBV-VWMXVWASSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity to displace radioligand [3H]DAMGO on Opioid receptor mu 1 in guinea pig membranes.
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 346.52, ALogP 5.36, HBA 2, HBD 1, PSA 15.27, QED 0.8
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(N)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: STNPURITMRUHGJ-RZAIGCCYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Incorporation of [35S]GTP-gamma-S, into CHO membranes expressing human Opioid receptor kappa 1
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 270.42, ALogP 3.2, HBA 2, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): NC(=O)c1csc([C@H]2O[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)n1
InChIKey: INQLNSVYIFCUML-YYKMIFDDSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH1 by Spectrophotometry
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 669.46, ALogP -2.3, HBA 19, HBD 8, PSA 327.27, QED 0.1
Compound (SMILES): NC(=O)c1ccc[n+]([C@H]2O[C@@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@H](O)[C@@H]2O)c1
InChIKey: XJLXINKUBYWONI-DQQFMEOOSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Thermodynamic Dissociation Constant for compound-Val31-dihydrofolate reductase (DHFR) complex at pH 7
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 743.41, ALogP -3.53, HBA 19, HBD 8, PSA 367.62, QED 0.06
Compound (SMILES): CCCCSc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: VVIHCMASBGERAP-QYVSTXNMSA-N
Target: GTP:AMP phosphotransferase AK3, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29411
Assay: Competitive inhibition of Sprague-Dawley rat liver adenylate kinase 3 by Lineweaver-Burk plot analysis
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 595.36, ALogP 0.26, HBA 15, HBD 7, PSA 279.13, QED 0.1
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@]2(CC1)OCCc1c3cc(F)ccc3[nH]c12
InChIKey: CSMVOZKEWSOFER-RQNOJGIXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells assessed as decrease in cAMP level incubated for 30 mins in presence of forskolin by HitHunter cAMP analysis
Measurement: EC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 378.49, ALogP 5.11, HBA 2, HBD 1, PSA 28.26, QED 0.67
Compound (SMILES): Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O
InChIKey: ZIAOVIPSKUPPQW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 425.75, ALogP 2.65, HBA 7, HBD 1, PSA 105.7, QED 0.69
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccnc4ccc(C(N)=O)cc24)CCC3)n1
InChIKey: IVRXNBXKWIJUQB-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of ALK5 in mouse 4T1 cells assessed as inhibition of TGFbeta1-induced luciferase activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 369.43, ALogP 3.51, HBA 5, HBD 1, PSA 86.69, QED 0.6
Compound (SMILES): O=C(CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O)OCCCCO[N+](=O)[O-]
InChIKey: LOVMMUBRQUFEAH-UIEAZXIASA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.62, ALogP 3.77, HBA 8, HBD 3, PSA 139.36, QED 0.09
Compound (SMILES): CC(C)(O)c1ccccc1-c1ccc2[nH]c(/C=C/c3ccc(C(F)(F)F)cc3)nc2c1
InChIKey: ORDHXXHTBUZRCN-NTEUORMPSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 422.45, ALogP 6.65, HBA 2, HBD 2, PSA 48.91, QED 0.39
Compound (SMILES): O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1)NO
InChIKey: QGZYDVAGYRLSKP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using fluorophore tripeptide as substrate after 30 mins
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 433.51, ALogP 4.13, HBA 6, HBD 3, PSA 107.45, QED 0.24
Compound (SMILES): COc1cc2c(cc1OC)[C@H]1C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN1CC2
InChIKey: GEJDGVNQKABXKG-CFKGEZKQSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 418.58, ALogP 3.56, HBA 6, HBD 1, PSA 74.02, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCNC1=O)C(O)S(=O)(=O)O
InChIKey: BSPZFJDYQHDZNR-ASPXRTSYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 N-terminal 6His-SUMO-tagged 3CL protease expressed in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKM-Glu-Edans fluorogenic peptide as substrate pre-incubated for 30 mins in absence of GSH followed by substrate addition measured after 30 mins by FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 485.56, ALogP 0.54, HBA 7, HBD 5, PSA 171.13, QED 0.28
Compound (SMILES): CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
InChIKey: SEALOBQTUQIVGU-QNIJNHAOSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 563.7, ALogP 2.13, HBA 6, HBD 3, PSA 118.21, QED 0.52
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C[C@@H]1CCCO1
InChIKey: NLKLXMMOJZHSCB-IVJVFBROSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Incorporation of [35S]GTP-gamma-S, into CHO membranes expressing human Opioid receptor kappa 1
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 301.43, ALogP 3.1, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): C=CC[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)OCc3ccccc3)[C@H]12
InChIKey: NVBQLAIMDONNNW-OWCLPIDISA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: The compound was tested for inhibition of cathepsin G with a pre-incubation time of 15 min
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 378.45, ALogP 1.76, HBA 5, HBD 0, PSA 83.99, QED 0.73
Compound (SMILES): CCCCCC1(CCCCC)N[C@H](c2nc(-c3ccccc3)c[nH]2)Cc2c1[nH]c1ccccc21
InChIKey: DGSMSHNIDMODOQ-SANMLTNESA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibition of [125 I -Tyr]SRIF-14 binding to membranes isolated from CHO-K1 cells expressing cloned human SRIF receptor (sst-5) subtype
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 454.66, ALogP 7.8, HBA 2, HBD 3, PSA 56.5, QED 0.21
Compound (SMILES): CC1(C2CCCCC2)N[C@H](c2nc(-c3ccccc3)c[nH]2)Cc2c1[nH]c1ccccc21
InChIKey: VOSXUKXXGOUBDV-DCCUJTHKSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibition of [125 I -Tyr]SRIF-14 binding to membranes isolated from CHO-K1 cells expressing cloned human SRIF receptor (sst-5) subtype
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 410.57, ALogP 6.24, HBA 2, HBD 3, PSA 56.5, QED 0.37
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(Nc4ccccc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: FUMBLBJFVJXVBV-VWMXVWASSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to displace radioligand [3H]naltrindole on Opioid receptor delta 1 in guinea pig membranes.
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 346.52, ALogP 5.36, HBA 2, HBD 1, PSA 15.27, QED 0.8
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(N)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: STNPURITMRUHGJ-RZAIGCCYSA-N
Target: G_PROTEIN_RECEP_F1_2 domain-containing protein (SINGLE PROTEIN), Cavia porcellus
UniProt: A0A286XTF2
Assay: Displacement of [3H]Naltrindole from DOR in guinea pig brain membranes after 3 hrs by scintillation counting method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 270.42, ALogP 3.2, HBA 2, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): NC(=O)c1csc([C@H]2O[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)n1
InChIKey: INQLNSVYIFCUML-YYKMIFDDSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 by Spectrophotometer
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 669.46, ALogP -2.3, HBA 19, HBD 8, PSA 327.27, QED 0.1
Compound (SMILES): NC(=O)c1ccc[n+]([C@H]2O[C@@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@H](O)[C@@H]2O)c1
InChIKey: XJLXINKUBYWONI-DQQFMEOOSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Thermodynamic Dissociation Constant for compound-Phe31-dihydrofolate reductase (DHFR) complex at pH 8.5
Measurement: Kd = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 743.41, ALogP -3.53, HBA 19, HBD 8, PSA 367.62, QED 0.06
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@]2(CC1)OCCc1c3cc(F)ccc3[nH]c12
InChIKey: CSMVOZKEWSOFER-RQNOJGIXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells assessed as decrease in beta-arrestin 2 recruitment incubated for 90 mins by HitHunter cAMP analysis
Measurement: EC50 = 11.28 nM (pChEMBL 7.949999809265137)
Descriptors: MW 378.49, ALogP 5.11, HBA 2, HBD 1, PSA 28.26, QED 0.67
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccnc4ccc(C(N)=O)cc24)CCC3)n1
InChIKey: IVRXNBXKWIJUQB-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.43, ALogP 3.51, HBA 5, HBD 1, PSA 86.69, QED 0.6
Compound (SMILES): O=C(CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O)OCCCCO[N+](=O)[O-]
InChIKey: LOVMMUBRQUFEAH-UIEAZXIASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 507.62, ALogP 3.77, HBA 8, HBD 3, PSA 139.36, QED 0.09
Compound (SMILES): CC(C)(O)c1ccccc1-c1ccc2[nH]c(/C=C/c3ccc(C(F)(F)F)cc3)nc2c1
InChIKey: ORDHXXHTBUZRCN-NTEUORMPSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 422.45, ALogP 6.65, HBA 2, HBD 2, PSA 48.91, QED 0.39
Compound (SMILES): O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1)NO
InChIKey: QGZYDVAGYRLSKP-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5 (unknown origin) using tripeptide MAZ-1675 as substrate after 30 mins
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 433.51, ALogP 4.13, HBA 6, HBD 3, PSA 107.45, QED 0.24
Compound (SMILES): COc1cc2c(cc1OC)[C@H]1C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN1CC2
InChIKey: GEJDGVNQKABXKG-CFKGEZKQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 418.58, ALogP 3.56, HBA 6, HBD 1, PSA 74.02, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCNC1=O)C(O)S(=O)(=O)O
InChIKey: BSPZFJDYQHDZNR-ASPXRTSYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 N-terminal 6His-SUMO-tagged 3CL protease expressed in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKM-Glu-Edans fluorogenic peptide as substrate pre-incubated for 30 mins in presence of GSH followed by substrate addition measured after 30 mins by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 485.56, ALogP 0.54, HBA 7, HBD 5, PSA 171.13, QED 0.28
Compound (SMILES): CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
InChIKey: SEALOBQTUQIVGU-QNIJNHAOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 563.7, ALogP 2.13, HBA 6, HBD 3, PSA 118.21, QED 0.52
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C[C@@H]1CCCO1
InChIKey: NLKLXMMOJZHSCB-IVJVFBROSA-N
Target: G_PROTEIN_RECEP_F1_2 domain-containing protein (SINGLE PROTEIN), Cavia porcellus
UniProt: A0A286XTF2
Assay: Displacement of [3H]Naltrindole from DOR in guinea pig brain membranes after 3 hrs by scintillation counting method
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 301.43, ALogP 3.1, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): C=CC[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)OCc3ccccc3)[C@H]12
InChIKey: NVBQLAIMDONNNW-OWCLPIDISA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human neutrophil elastase (HNE)
Measurement: IC50 = 0.047 nM (pChEMBL 10.329999923706055)
Descriptors: MW 378.45, ALogP 1.76, HBA 5, HBD 0, PSA 83.99, QED 0.73
Compound (SMILES): CCCCCC1(CCCCC)N[C@H](c2nc(-c3ccccc3)c[nH]2)Cc2c1[nH]c1ccccc21
InChIKey: DGSMSHNIDMODOQ-SANMLTNESA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibitory concentration required to inhibit SRIF-14 induced reduction of cAMP in CHO-K1 cells expressing the human sst3 receptor.
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 454.66, ALogP 7.8, HBA 2, HBD 3, PSA 56.5, QED 0.21
Compound (SMILES): CC1(C2CCCCC2)N[C@H](c2nc(-c3ccccc3)c[nH]2)Cc2c1[nH]c1ccccc21
InChIKey: VOSXUKXXGOUBDV-DCCUJTHKSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibitory concentration required to inhibit SRIF-14 induced reduction of cAMP in CHO-K1 cells expressing the human sst3 receptor.
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 410.57, ALogP 6.24, HBA 2, HBD 3, PSA 56.5, QED 0.37
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(Nc4ccccc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: FUMBLBJFVJXVBV-VWMXVWASSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity to displace radioligand [3H]U-69593 on Opioid receptor kappa 1 in guinea pig membranes.
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 346.52, ALogP 5.36, HBA 2, HBD 1, PSA 15.27, QED 0.8
Compound (SMILES): NC(=O)c1csc([C@H]2O[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)n1
InChIKey: INQLNSVYIFCUML-YYKMIFDDSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P24547
Assay: Compound was tested for inhibitory activity against Inosine-5'-monophosphate dehydrogenase, the type of inhibition in not competitive
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 669.46, ALogP -2.3, HBA 19, HBD 8, PSA 327.27, QED 0.1
Compound (SMILES): NC(=O)c1ccc[n+]([C@H]2O[C@@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@H](O)[C@@H]2O)c1
InChIKey: XJLXINKUBYWONI-DQQFMEOOSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Thermodynamic Dissociation Constant for compound-Tyr31-dihydrofolate reductase (DHFR) complex at pH 8.5
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 743.41, ALogP -3.53, HBA 19, HBD 8, PSA 367.62, QED 0.06
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@]2(CC1)OCCc1c3cc(F)ccc3[nH]c12
InChIKey: CSMVOZKEWSOFER-RQNOJGIXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR expressed in CHO-K1 cells assessed as decrease in cAMP level incubated for 30 mins in presence of forskolin by HitHunter cAMP analysis
Measurement: IC50 = 3.77 nM (pChEMBL 8.420000076293945)
Descriptors: MW 378.49, ALogP 5.11, HBA 2, HBD 1, PSA 28.26, QED 0.67
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccnc4ccc(C(N)=O)cc24)CCC3)n1
InChIKey: IVRXNBXKWIJUQB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.43, ALogP 3.51, HBA 5, HBD 1, PSA 86.69, QED 0.6