lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: DWCHYMBHMUMZSQ-VUOADNOVSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.014 nM (pChEMBL 10.850000381469727)
Descriptors: MW 3744.26
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: FIIAEWHLKYMXHR-DKQBRMHGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]-CCK-8 from human CCK2R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay
Measurement: IC50 = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 1771.08
Compound (SMILES): CCCCCCCCn1cc(O)c(=O)cc1COC(=O)[C@@H](N)Cc1ccccc1
InChIKey: JUJVDFMQIMUPNG-FQEVSTJZSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase (unknown origin) assessed as reduction in diphenolase activity
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 400.52, ALogP 3.53, HBA 6, HBD 2, PSA 94.55, QED 0.42
Compound (SMILES): CCS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)cc1
InChIKey: DDTNEOHWZVZFSH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 407.5, ALogP 3.08, HBA 5, HBD 2, PSA 102.15, QED 0.69
Compound (SMILES): C=CCCn1cc(-c2cccc(C(=O)N3CCN(C)CC3)c2)c2cc[nH]c2c1=O
InChIKey: CMTGUEFAXALUTH-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of recombinant His-tagged TAF1 bromodomain 1 (unknown origin) after 10 mins by TR-FRET assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 390.49, ALogP 2.96, HBA 4, HBD 1, PSA 61.34, QED 0.68
Compound (SMILES): N=C1NC(=O)/C(=C\c2ccc(-c3cccc(C(=O)O)c3)o2)S1
InChIKey: VGCYMHSDDYOPIT-KPKJPENVSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta H350L mutant (2 to end residues) at 10 uM using phospho GS2 peptide as substrate after 40 mins by [gamma-33ATP] radiometric assay
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 314.32, ALogP 2.78, HBA 5, HBD 3, PSA 103.39, QED 0.76
Compound (SMILES): C=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccncc3)cc2)CC1
InChIKey: YMJCJOSTNRHERU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Enzyme Assay: The following describes a microfluidic, off-chip mobility shift kinase assay used to measure inherent potency of compounds against BTK enzyme. Compounds described by embodiments of the present invention were assayed using this protocol and the data from the same is recorded in Table 2 within the column labeled: Time Dependent BTK Enzyme Assay IC50. These IC50 values are reported in ranges wherein: A<100 nM, B<1 uM, and C>1 uM.2.5× stocks of full-length human BTK (08-080) from CarnaBio USA, Inc., Natick, Mass., 1.6×ATP and appropriate kinKDR peptide substrate (FITC-AHA-EEPLYWSFPAKKK-NH2) were prepared in kinase reaction buffer consisting of 25 mM MgCl2, 0.015% Brij-35 (30%), 100 mM Hepes, pH 7.5, and 10 mM DTT.5 uL of enzyme buffer and 7.5 uL of ATP/kinKDR peptide substrate mix were added to Matrix (#115304) 384-well, sterile, polypropylene plates (Thermo Fisher Scientific, Hudson, N.H.) with 125 nL of serially diluted compounds prepared in 100% DMSO, and incubated for 90 min. at 27 C. Following the incubation period, reactions were stopped by adding 60 uL stop buffer consisting of 100 mM Hepes, pH 7.5, 0.015% Brij-35 (30%), 0.277% Coating Reagent #3 (Caliper Life Sciences, Mountain View, Calif.), 5% DMSO. Stopped reactions were monitored at −2 PSI, −3000 V/−700 V in a LabChip 3000 plate reader from Caliper Life Sciences, a PerkinElmer Company (Hopkinton, Mass.), and the activity was measured by off-chip mobility shift assay measuring the charge/mass difference between substrate and product resulting from peptide phosphorylation. IC50 and efficacy were determined by plotting log [Inhibitor] vs. % Activity in GeneData Screener (Basel, Switzerland). Compounds described by embodiments of the present invention were assayed using this protocol and the data from the same is recorded in Table 2 within the column labeled: Time Dependent PBMC BTK Enzyme Assay IC50.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 430.51, ALogP 3.75, HBA 7, HBD 2, PSA 106.26, QED 0.55
Compound (SMILES): CNC(=O)Nc1ccc(-c2ncc3c(n2)N2CCOCC2C(=O)N3CC2CC2)cc1
InChIKey: NHLNPZZTMQBPOC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin)
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 408.46, ALogP 1.86, HBA 6, HBD 2, PSA 99.69, QED 0.8
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: WFOQDQGIXZBIJD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 452.84, ALogP 5.97, HBA 4, HBD 1, PSA 72.2, QED 0.41
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)c2cnn(-c3nc4c(c(=O)[nH]3)CCC4)c2C)CC1
InChIKey: HGEJRVJSNBMAAC-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 418.5, ALogP 2.02, HBA 6, HBD 1, PSA 87.12, QED 0.7
Compound (SMILES): O=C(Nc1ccc(SCc2nc3ccccc3s2)cc1)Nc1ccc(Cl)c(Cl)c1
InChIKey: WIFDASRMFUPXRI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH preincubated for 10 mins followed by PHOME substrate addition and measured after 60 mins by fluorescence-based assay
Measurement: IC50 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 460.41, ALogP 7.54, HBA 4, HBD 2, PSA 54.02, QED 0.3
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N2
InChIKey: IGUVXZJTABPJJG-AURSKEAHSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12391
Assay: Antagonist activity at rat alpha6alpha3beta2beta3 nAChR expressed in Xenopus laevis oocytes by two electrode voltage-clamp assay
Measurement: IC50 = 84.4 nM (pChEMBL 7.070000171661377)
Descriptors: MW 1601.88
Compound (SMILES): COc1ccc(-c2ccc(C(=O)c3cc(=O)n(O)c(=O)[nH]3)cc2)cc1
InChIKey: ZAFVVWAFOUEVRT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase polymerase using deoxynucleotide triphosphates and 18 nucleotide DNA primer annealed to 100 nucleotide DNA template after 30 mins
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 338.32, ALogP 1.68, HBA 6, HBD 2, PSA 101.39, QED 0.56
Compound (SMILES): Cc1c(C(=O)N2CCN(C3CC3C(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: QNPWKYZBGXJJRZ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 435.41, ALogP 1.23, HBA 7, HBD 1, PSA 91.53, QED 0.67
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: RUSIMNXVAXTEOC-HKRJXKALSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1752.06
Compound (SMILES): Cc1ncc2nccn2c1-c1ccc(Oc2nccc3occc23)cc1C(F)(F)F
InChIKey: GEPUWJGKAOGNRH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at recombinant human D1 receptor expressed in HEK29T cells assessed as induction of stimulatory G-protein-mediated cAMP accumulation measured after 15 mins by Glosensor-based FLIPR assay
Measurement: EC50 = 1.738 nM (pChEMBL 8.760000228881836)
Descriptors: MW 410.36, ALogP 5.66, HBA 6, HBD 0, PSA 65.45, QED 0.38
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1csc2ccccc12
InChIKey: OHCHVWXRKNGTQR-HBJKKLOVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-Naltrindole from mouse kappa opioid receptor expressed in CHO cells incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 2.39 nM (pChEMBL 8.619999885559082)
Descriptors: MW 502.64, ALogP 3.97, HBA 6, HBD 3, PSA 82.03, QED 0.5
Compound (SMILES): O=C1Nc2cccc(Br)c2C12CCN(c1nc3c(c(=O)[nH]1)CCCC3)CC2
InChIKey: VFISXTZNNUCHQR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS2 SAM-PARP domain (613 to 1166 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 429.32, ALogP 2.9, HBA 4, HBD 2, PSA 78.09, QED 0.73
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(-c4cccc(F)c4)c3)sc2n1
InChIKey: DIYYWFSFXPIQAD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 489.62, ALogP 4.38, HBA 6, HBD 3, PSA 83.28, QED 0.37
Compound (SMILES): COc1ccc2c(c1)c(-c1nc3n(c1C)CCCN3)cn2S(=O)(=O)c1ccccc1.Cl
InChIKey: QNZOGQYDYZGUHS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHOK1 cells incubated for 1 hr by liquid scintillation counter method
Measurement: Ki = 5129 nM (pChEMBL 5.289999961853027)
Descriptors: MW 422.51, ALogP 3.87, HBA 7, HBD 1, PSA 78.15, QED 0.54
Compound (SMILES): CC(C)=C(c1ccccc1)c1ccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)s1
InChIKey: KNDPNDAWTWQKIL-HNNXBMFYSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at C3a receptor in human MDM cells assessed as induction of intracellular calcium release measured at 1 sec interval for => 200 secs by Fluo-3 AM dye-based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.53, ALogP 3.04, HBA 4, HBD 5, PSA 128.3, QED 0.24
Compound (SMILES): O=C(NCCCN1CCN(c2ccc(I)cc2)CC1)NN(Cc1ccccc1)c1ccccc1
InChIKey: MUTWETFLNKEWCG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] Spiperone from human D2S receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 569.49, ALogP 4.72, HBA 4, HBD 2, PSA 50.85, QED 0.22
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)N[C@H]3CCC(=O)N(C)C3)cc21
InChIKey: FNPZPWOHXQVOAE-QHCPKHFHSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 482.58, ALogP 3.69, HBA 5, HBD 2, PSA 87.46, QED 0.44
Compound (SMILES): COc1ccc(/C=N/c2c(C#N)cnn2-c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: FQXUBQQMTNPBIZ-SSDVNMTOSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as reduction in PGF2alpha formation using arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition for 30 secs and measured after 1 hr by microplate reader based enzyme immunoassay
Measurement: IC50 = 43.74 nM (pChEMBL 7.360000133514404)
Descriptors: MW 411.44, ALogP 2.16, HBA 8, HBD 1, PSA 132.59, QED 0.62
Compound (SMILES): COCCOc1cc(F)c2c(c1)N(C)C(=O)C21CCN(c2nc3c(c(=O)[nH]2)CCCN3C)CC1
InChIKey: KRJJSTRNPUSJST-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS2 ARC5-SAM-PARP domain (613 to 1166 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 471.53, ALogP 1.83, HBA 7, HBD 1, PSA 91, QED 0.67
Compound (SMILES): C#CCOc1ccccc1/C=N/Cc1ccc(S(N)(=O)=O)cc1
InChIKey: ZBGKIAPCBUNZJU-CPNJWEJPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 1068 nM (pChEMBL 5.96999979019165)
Descriptors: MW 328.39, ALogP 1.97, HBA 4, HBD 1, PSA 81.75, QED 0.65
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(-c2cccc(F)c2)s1
InChIKey: GVLUFCBAFYCDJS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulator activity at human CB1 receptor expressed in HEK293 cell membranes assessed as suppression of 100 nM CP55,940-induced [35S]GTPgammaS binding incubated for 60 mins by scintillation counting method
Measurement: IC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 346.81, ALogP 5.85, HBA 2, HBD 2, PSA 41.13, QED 0.61
Compound (SMILES): Cc1c(C(=O)N2CC(c3ccc(F)nc3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: LUXAWGNWYDANAH-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 393.38, ALogP 1.29, HBA 7, HBD 1, PSA 101.18, QED 0.53
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)c2ccc(cc2)-c2cccc3c(c[nH]c23)C[C@H](C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: JCLBZKMDXAUGFG-BDTNDASRSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human fibronectin binding to human integrin alpha5beta1 incubated for 1 hr by ELISA
Measurement: IC50 = 5944 nM (pChEMBL 5.230000019073486)
Descriptors: MW 633.67, ALogP -1.2, HBA 7, HBD 10, PSA 274.48, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: PSMDCSALCNYMEN-VABKMULXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibition of [3H]-Deltorphin 2 binding to mouse delta opioid receptor expressed in rat GH3 cell membranes by Cheng-Prusoff analysis
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 556.62, ALogP 0.26, HBA 8, HBD 6, PSA 197.15, QED 0.17
Compound (SMILES): O=C(Cc1ccc(Oc2nc3ccc(C(F)(F)F)cc3s2)cc1F)NCCc1ccc(F)cc1
InChIKey: DSWHAAJQAPJNRJ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of (His)6 tagged human recombinant LTA4H expressed in Escherichia coli BL21(DE3) using non-fluorescent L-arginine-7-amino-4-methylcoumarine as substrate preincubated for 30 mins followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 492.47, ALogP 6.29, HBA 4, HBD 1, PSA 51.22, QED 0.31
Compound (SMILES): COc1cnc(OCCOc2nc(-c3ccncc3)nc(NS(=O)(=O)NCc3ccccc3)c2-c2ccc(Cl)cc2)nc1
InChIKey: AQDCZLZCKZWUCZ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [125I]-ET-1 from human ETB receptor expressed in CHO cell membranes after 2 hrs by scintillation counting
Measurement: IC50 = 569 nM (pChEMBL 6.25)
Descriptors: MW 620.09, ALogP 4.56, HBA 10, HBD 2, PSA 150.34, QED 0.18
Compound (SMILES): Cc1cc(F)ccc1Cn1cc(-c2ccc(C)c(C(=O)NCCN3CCOCC3)c2)nn1
InChIKey: ZYVABJRQKYYACI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 6 mins followed by addition of acetylthiocholine iodide by Ellman's method
Measurement: IC50 = 37560 nM (pChEMBL 4.420000076293945)
Descriptors: MW 437.52, ALogP 2.81, HBA 6, HBD 1, PSA 72.28, QED 0.62
Compound (SMILES): CC(=O)/C(=N\Nc1ccc(C#N)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: OBVZANDGCZVGPS-CJLVFECKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 52.2 nM (pChEMBL 7.28000020980835)
Descriptors: MW 385.41, ALogP 1.2, HBA 7, HBD 3, PSA 154.51, QED 0.39
Compound (SMILES): Oc1ccc(CNCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1O
InChIKey: KRJKXHMZSOYNPZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE assessed as dissociation constant for enzyme-inhibitor complex using acetylthiocholine iodide as substrate measured for 125 secs by Ellman's method
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 419.57, ALogP 5.29, HBA 5, HBD 4, PSA 77.41, QED 0.27
Compound (SMILES): CC1=CC(=O)CC(n2ccc(C(=O)NC34CC5CC(CC(C5)C3)C4)c2C)=C1
InChIKey: RNFJZJHXHZDIRZ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 364.49, ALogP 4.26, HBA 3, HBD 1, PSA 51.1, QED 0.87
Compound (SMILES): Cc1ccc(F)c(NC(=O)Cc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2)c1
InChIKey: JHJLQTWKTXZCLW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged KDR cytoplasmic domain (789 to 1356 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 415.47, ALogP 4.12, HBA 5, HBD 2, PSA 85.83, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1
InChIKey: JARLYACUFYLANF-RMUUDNPMSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of catalytic activity of immunoproteasome 20s subunit beta5 in human Raji cells incubated for 1 hr by BODIPY(TMR)-NC-005-VS probe based competitive activity based protein profiling assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 618.78, ALogP 4.45, HBA 6, HBD 3, PSA 165.66, QED 0.11
Compound (SMILES): Cc1cccn2c(=O)cc(CSc3nnc(NC(=O)Nc4ccc(F)cc4F)s3)nc12
InChIKey: CLVXACNTSZFPSJ-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 460.49, ALogP 4.07, HBA 8, HBD 2, PSA 101.28, QED 0.34
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: XFTMPDLPLCSAHY-XZOLBATGSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 3717.28
Compound (SMILES): C[C@@H](C(=O)N(C)C)N(c1cc(C#CC(C)(C)C)sc1C(=O)O)C(=O)[C@H]1CC[C@H](C)CC1
InChIKey: RAKYDVBRKIRGQA-ULQDDVLXSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Allosteric inhibition of HCV genotype 1a NS5A infected in human W11.8 cells assessed as reduction in viral RNA replication after 4 days by ELISA
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 446.61, ALogP 4.48, HBA 4, HBD 1, PSA 77.92, QED 0.68
Compound (SMILES): COc1ccc(N2CCN(C(=O)Oc3cccc(N4CCOCC4)c3)[C@H](C)C2)cc1
InChIKey: AVBXUDQEMJNQIA-GOSISDBHSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant His/GST-tagged FAAH expressed in Escherichia coli cells using AAMCA as substrate incubated for 15 mins followed by substrate addition and measured after every 20 mins for 4 hrs by fluorescence based assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 411.5, ALogP 3.24, HBA 6, HBD 0, PSA 54.48, QED 0.77
Compound (SMILES): Cl.N=C(N)c1ccc(Oc2ccc3c(c2)B(O)OC3)cc1
InChIKey: LTRYUOLKEMUPJJ-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of human recombinant N-terminal His-tagged and enterokinase cleavage site-fused KLK1 (19 to 262 residues) expressed in baculovirus infected Sf9 insect cells using R110 labelled GSK3162232A as substrate measured at 30 secs interval for 5 mins by FLINT assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 268.08
Compound (SMILES): Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)C(C)(C)C(=O)O)cc3)n(C)c2c1
InChIKey: BXZVDWZYXVCLLP-CQSZACIVSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH in human MDA-MB-468 cells assessed as reduction in [13C3]-serine production incubated for 180 mins by LC/MS/MS analysis
Measurement: IC50 = 1187.5 nM (pChEMBL 5.920000076293945)
Descriptors: MW 476.98, ALogP 4.27, HBA 5, HBD 2, PSA 105.47, QED 0.55
Compound (SMILES): CN1C[C@@H](NC(=O)c2ccc3nc(C(O)(c4ccccc4F)c4ccccc4F)n(C)c3c2)CCC1=O
InChIKey: DCFSSBOPGHNCTR-SFHVURJKSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 504.54, ALogP 3.49, HBA 5, HBD 2, PSA 87.46, QED 0.44
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2ccc(N3CCCC3)cc2F)C1
InChIKey: WALBHSXBGAUZKG-GFCCVEGCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 302.35, ALogP 1.71, HBA 4, HBD 1, PSA 59.37, QED 0.86
Compound (SMILES): Cl.c1ccc(OCc2cc(N3CCCCC3)no2)cc1
InChIKey: LTDLBQUFZDBLJT-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from rat brain sigma2 receptor by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 258.32, ALogP 3.24, HBA 4, HBD 0, PSA 38.5, QED 0.84
Compound (SMILES): Nc1nc2[nH]c(C3CC3)c(Cc3ccc(Br)cc3)c(=O)n2n1
InChIKey: IRUPMGAJMKZLLI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human CCR2 expressed in human U2OS cells incubated for 2 hrs by scintillation spectrometric method
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 360.21, ALogP 2.23, HBA 5, HBD 2, PSA 89.07, QED 0.75
Compound (SMILES): CC(C)C1C(=O)Nc2ccc(OCc3cccc(F)c3)cc21
InChIKey: OXOUMXNWZGBJEW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 15 mins by resorufin dye-based fluorescence assay
Measurement: IC50 = 396600 nM (pChEMBL 3.4000000953674316)
Descriptors: MW 299.35, ALogP 4.1, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): Fc1ccc(C(CCCNCC2CCc3[nH]c4ccc(F)cc4c3C2)c2ccc(F)cc2)cc1
InChIKey: OCZIMUMAPGQEBH-UHFFFAOYSA-N
Target: Vacuolar protein sorting-associated protein 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O75351
Assay: Inhibition of VPS4B (unknown origin) assessed as reduction in ATPase activity in presence of activating fragment of substrate CHMP1B
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 462.56, ALogP 6.89, HBA 1, HBD 2, PSA 27.82, QED 0.27
Compound (SMILES): CNC(=O)c1cnc(Nc2cc(C)c(F)cn2)cc1Nc1cccc(-c2nc[nH]n2)c1OC
InChIKey: NIZZKZVVPISYHV-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human whole blood assessed as decrease in IFNalpha-induced STAT5 phosphorylation preincubated for 1 hr followed by stimulation with IFN-alpha for 15 mins by fluorescence analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 448.46, ALogP 3.56, HBA 8, HBD 4, PSA 129.74, QED 0.34
Compound (SMILES): COc1ccccc1-c1c(=O)n(CCCCN2CCCC(c3c[nH]c4ccc(F)cc34)C2)c(=O)n2ccccc12
InChIKey: FFOBWXISTOYICU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from recombinant human 5HT1A receptor expressed in CHO cell membranes measured after 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 540.64, ALogP 5.42, HBA 6, HBD 1, PSA 71.74, QED 0.27
Compound (SMILES): COc1cc(-c2cccc(C(=O)NCNC(=O)[C@H](CCc3ccccc3)CN(O)C=O)c2)c(OC)nn1
InChIKey: FGTSJTLHCOBZRT-OAQYLSRUSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 507.55, ALogP 2.06, HBA 8, HBD 3, PSA 142.98, QED 0.14
Compound (SMILES): CCNC(=O)c1c(-c2ccccn2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12
InChIKey: AKUQDUXDWLOYRQ-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of polyHis tagged full length recombinant PI3Kdelta (unknown origin) expressed in Sf9 cells co-expressing p85 incubated for 20 mins by alpha screen assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 456.49, ALogP 3.6, HBA 8, HBD 3, PSA 142.5, QED 0.4
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCN(C5CCC5)CC4)cc3)sc2n1
InChIKey: NNHDNSRIDJKLKQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 449.62, ALogP 3.83, HBA 6, HBD 2, PSA 74.49, QED 0.6
Compound (SMILES): Cc1c(C(=O)N2CCc3nc(-c4ccc(C(F)(F)F)cc4)sc3C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: DOIXIMKKROCKDO-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 525.52, ALogP 3.86, HBA 8, HBD 1, PSA 101.18, QED 0.39
Compound (SMILES): Nc1nc2c(s1)CCN(CCCCN1CCN(c3cccc(Cl)c3Cl)CC1)CC2
InChIKey: BYKIDBIDJRZMKJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in dihydrofolate reductase deficient CHO-K1 cell membrane incubated for 2 hrs by MicroBeta Trilux scintillation counting method
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 454.47, ALogP 4.04, HBA 6, HBD 1, PSA 48.63, QED 0.67
Compound (SMILES): COc1ccc(F)c(-c2ccc3c(c2)CC[C@H]3Oc2cccc([C@H](C3CC3)[C@H](C)C(=O)O)c2)c1
InChIKey: ZKPORIQWWQUQHA-ROXWKXMQSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of recombinant human GPR40 expressed in HEK293 cells assessed as increase in [3H]-myo-inositol phosphate accumulation measured after 60 mins in absence of human serum by microbeta counting method
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 460.55, ALogP 6.78, HBA 3, HBD 1, PSA 55.76, QED 0.4
Compound (SMILES): O=C1N[C@H](c2cncc(C#Cc3ccccc3)c2)[C@@H](c2c(F)cccc2F)O1
InChIKey: QXEDAJIHJMNCKU-NHCUHLMSSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEPy from human mGluR5A transfected in HEK293 cell membranes after 60 mins by microbeta liquid scintillation counting analysis
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 376.36, ALogP 4.28, HBA 3, HBD 1, PSA 51.22, QED 0.68
Compound (SMILES): NCCOCCOCC(=O)NCc1cccc(C(=O)N2CCC(CCCCNC(=O)/C=C/c3cccnc3)CC2)c1
InChIKey: JQEZHAZITVNUJA-MDZDMXLPSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Displacement of fluorescent labelled OG488 from human full length FLAG-tagged NAMPT (1 to 491 residues) expressed in HEK293-6E cells in presence of PRPP by TR-FRET assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 565.72, ALogP 2.54, HBA 7, HBD 3, PSA 135.88, QED 0.2
Compound (SMILES): CCOC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CCC4)C4CCC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: DPXIOJTWLPIVJN-TZFRNCDISA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5-N-methyluronamide from human A3A adenosine receptor expressed in CHO cell membranes after 60 mins by scintillation proximity assay
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 475.98, ALogP 2.71, HBA 9, HBD 3, PSA 122.39, QED 0.41
Compound (SMILES): CN(C)C/C=C/C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc(F)cc4F)cc3)c(C(N)=O)c2N)C1
InChIKey: AVBJNQBGNDBYNQ-FHHGHWCOSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length human His-tagged BTK expressed in baculovirus expression system using FAM-Srctide peptide as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 524.57, ALogP 3.58, HBA 7, HBD 2, PSA 119.71, QED 0.43
Compound (SMILES): CC(C)(C)c1cc(-c2nc(-c3ccc(C(=O)O)cc3)no2)cc(C(C)(C)C)c1
InChIKey: JWKZWINZDQTXSF-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P11416
Assay: Transactivation of GAL4-fused mouse RARalpha-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 378.47, ALogP 5.7, HBA 4, HBD 1, PSA 76.22, QED 0.63
Compound (SMILES): CN1CCC(Cn2nc(-c3ccc4cc(OCC5CC5)ccc4c3)c3c(N)ncnc32)CC1
InChIKey: OMIGQQMOKATBDK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of chicken Src using AcEIYGEFKKK as substrate after 90 mins in presence of ATP by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.57, ALogP 4.36, HBA 7, HBD 1, PSA 82.09, QED 0.48
Compound (SMILES): CC(C)Oc1nn2cc(-c3cc4ccccc4o3)nc2s1
InChIKey: VQKQSTGRIISDLW-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full-length human PAR4 expressed in HEK293 cells assessed as inhibition of AYPGKF-induced intracellular calcium mobilization preincubated for 30 mins followed by AYPGKF addition and measured by calcium indicator-based FLIPR assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 299.36, ALogP 3.99, HBA 6, HBD 0, PSA 52.56, QED 0.57
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2ccc(Nc3cc(-c4cnc5[nH]ccc5c4)ncn3)cc2)cc1
InChIKey: ZXIMCTYIDWUSCI-ONEGZZNKSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P78356
Assay: Inhibition of PI5P4Kbeta (unknown origin) incubated for 15 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 35600 nM (pChEMBL 4.449999809265137)
Descriptors: MW 532.61, ALogP 5.07, HBA 7, HBD 4, PSA 127.93, QED 0.2
Compound (SMILES): O=C(Nc1ccc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)c1ccccc1F
InChIKey: ZZILIAQUYHWWDC-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Inhibition of human TLR7 expressed in HEK293 cells assessed as reduction in R848-induced NFkappaB production incubated for 16 hrs by quanti-blue SEAP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 443.32, ALogP 6.91, HBA 2, HBD 1, PSA 38.33, QED 0.45
Compound (SMILES): O=C(CCN1CCN(Cc2ccccc2)CC1)NCc1ccccc1
InChIKey: QSRMYAXPALIRCU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHOK1 cell membranes after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 337.47, ALogP 2.51, HBA 3, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): COc1nc(N[C@H]2CC[C@H](NS(=O)(=O)CCC(C)C)CC2)nc2[nH]nc(N3CCOC[C@H]3C)c12
InChIKey: VZBBAPFIHSZTRP-BRWVUGGUSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4 by kinobeads-based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 495.65, ALogP 2.28, HBA 9, HBD 3, PSA 134.36, QED 0.48
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCN(CC4CC4)CC3)c(C(F)(F)F)c2)nc1N[C@H]1CC[C@H](O)CC1
InChIKey: IFHYNTCELNSYBE-KESTWPANSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant FLAG-tagged EML4-ALK fusion protein (unknown origin) expressed in mouse BA/F3 cells using peptide substrate and ATP incubated for 1 hr by HTRF assay
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 561.65, ALogP 4.15, HBA 8, HBD 4, PSA 119.64, QED 0.36
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(N)=O
InChIKey: QHGVNDDQKJSMFK-GWMMUDDPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 712.26, ALogP -0.68, HBA 7, HBD 10, PSA 274.5, QED 0.06
Compound (SMILES): C=C(CCC(C)C)c1ccc2cc(C(=O)O)ccc2c1
InChIKey: SASGHSINEYOERP-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of rat GluN1/GluN2D expressed in Xenopus laevis oocytes assessed as potentiation of L-glutamate/glycine-induced current response at holding potential -60 mV by two-electrode voltage clamp method
Measurement: EC50 = 72300 nM (pChEMBL 4.139999866485596)
Descriptors: MW 268.36, ALogP 4.99, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): Cc1nc(-c2ccc(C3=NCCN3)cc2)no1
InChIKey: HQFIBRKKHNBEMA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in insect cell microsomes using kynuramine as substrate preincubated with substrate for 30 mins followed by enzyme addition and measured after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 41100 nM (pChEMBL 4.389999866485596)
Descriptors: MW 228.25, ALogP 1.39, HBA 5, HBD 1, PSA 63.31, QED 0.84
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCNC3=O)cc(C)c1Cl
InChIKey: SKZRLKLCHRPYDV-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bim peptide binding to His6-tagged MBP-fused Mcl-1 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 525.48, ALogP 6.34, HBA 5, HBD 1, PSA 61.08, QED 0.3
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccccc2)o1)[C@@H](CC)N(C=O)OC(=O)OC(C)(C)C
InChIKey: KQFFYSQAPWYUKD-FGZHOGPDSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 529.63, ALogP 5.05, HBA 7, HBD 2, PSA 127.18, QED 0.12
Compound (SMILES): CSc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: AIQMUSBBSCOYQK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in interferon-gamma-induced human SKOV3 cells assessed as N-formylkynurenine formation using L-tryptophan as substrate measured after 24 hrs by fluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 347.17, ALogP 2.94, HBA 6, HBD 2, PSA 83.54, QED 0.29
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1CC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: FHOVWUSUTYLUTC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged KDR cytoplasmic domain (789 to 1356 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 497.48, ALogP 4.58, HBA 7, HBD 2, PSA 104.29, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)/C(Cc2ccc(O)c(Br)c2)=N/OC2CCCCO2)cc1
InChIKey: WXBYLMYSRZIUAD-JJIBRWJFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia coli BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 512.38, ALogP 2.88, HBA 7, HBD 3, PSA 140.31, QED 0.39
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CC1CCCCC1)C(N)=O
InChIKey: CPVMFOXNQUPDOW-NFGXINMFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 687.25, ALogP 0.53, HBA 7, HBD 9, PSA 250.07, QED 0.06
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN3Cc2ccc(Cl)cc2)n(C)c1=O
InChIKey: VRRLACXMIMNFLB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX2 from recombinant human adenosine A2a receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 345.79, ALogP 1.11, HBA 7, HBD 0, PSA 65.06, QED 0.7
Compound (SMILES): Cc1nc2cc(-c3ccccc3)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1C(OC(C)(C)C)C(=O)O
InChIKey: TZXRURYHFBZSGH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Allosteric inhibition of [3H]-2-tert-butoxy-2-[2-methyl-4-(p-tolyl)-3-quinolyl]acetic acid binding to HIV1 integrase measured after 1 hr under dark condition by microbeta plate reader method
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 503.57, ALogP 6.09, HBA 6, HBD 1, PSA 85.95, QED 0.35
Compound (SMILES): CCCOc1cc(C)c2c(c1C)C[C@H]([C@@H](C)C(=O)Nc1ccccn1)CC2
InChIKey: WWQBRKMNPXXKQJ-SJLPKXTDSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in polymorphonuclear leucocytes (unknown origin)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 366.5, ALogP 4.87, HBA 3, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): Cn1c(N)nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c1=O
InChIKey: PCGZLBNJZQNWTE-XPWFQUROSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human wild-type STING expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 688.44, ALogP -2.33, HBA 21, HBD 6, PSA 318.79, QED 0.12
Compound (SMILES): N#CN1CC[C@@H](N2CCCN(c3cccc(-c4ccccc4)c3)S2(=O)=O)C1
InChIKey: XSKBAODVSLVLQG-HXUWFJFHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series to be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 hr incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 382.49, ALogP 2.67, HBA 4, HBD 0, PSA 67.65, QED 0.77
Compound (SMILES): CCOc1ccccc1-n1nnnc1SCC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1
InChIKey: BGUYPHQCUACHCL-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant full length human TrkA transfected in CHO cells assessed as inhibition of NGF-stimulated calcium influx by FLIPR assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 477.59, ALogP 4.28, HBA 9, HBD 1, PSA 99.75, QED 0.38
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: IMQMGILIPADZIT-ZRVAWKPXSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of LAP binding to human integrin alphavbeta6 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 888, ALogP -2.23, HBA 10, HBD 10, PSA 314.42, QED 0.07
Compound (SMILES): Cl.Cn1cnc(S(=O)(=O)N2CCN(C3(CNC(=O)c4ccc(F)cc4Cl)CCC(F)(F)CC3)CC2)c1
InChIKey: ZIKXJVWFRYQZTC-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human glycine transporter-2 expressed in HEK293 cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycine addition measured after 3 hrs by scintillation proximity assay
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 534, ALogP 2.9, HBA 6, HBD 1, PSA 87.54, QED 0.62
Compound (SMILES): Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: SYDZLSGJDJMTQD-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 492.52, ALogP 0.54, HBA 9, HBD 1, PSA 149.46, QED 0.44