lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccc(-c2c(C(=O)c3ccc(OCCN4CC(C(=O)O)=CCC4=O)cc3)c3ccc(O)cc3[nH]c2=O)cc1
InChIKey: PYCXXPIENKXMHJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human MCF7 cells assessed as downregulation of ERalpha
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 539.54, ALogP 3.34, HBA 7, HBD 4, PSA 163.02, QED 0.2
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CSc3nnc(c4c3CCC3C(CC4)C3COC(=O)NCCNC(=O)CCOCCOCCOCCOCCOCCC(=O)NCCNC(=O)OCC3C4CCc5c6nnc(c5CCC43)SC[C@@H]3NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)CNC(=O)[C@H](CCCC)NC(=O)[C@H](CS6)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC3=O)SC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: APAIPJOPPUMQFD-UPVGRXCASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in HEK2936E cell membrane measured after 16 to 23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 4989.82
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(OC)c(O)c4)nc(OC)nc31)[C@H](O)[C@@H]2O
InChIKey: GJBHTDNKZRHMMV-BGCLTTEDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3A receptor stably expressed in HEK293 cells assessed as beta arrestin 2 recruitment potency by luciferase based NanoBiT assay
Measurement: EC50 = 50.2 nM (pChEMBL 7.300000190734863)
Descriptors: MW 484.51, ALogP 0.23, HBA 11, HBD 5, PSA 163.88, QED 0.3
Compound (SMILES): CC(C)NCc1ccccc1Cn1c(=S)[nH]c(=O)c2[nH]cnc21
InChIKey: CUBUGDAWEWYIEQ-UHFFFAOYSA-N
Target: Thyroid peroxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P07202
Assay: Inhibition of human recombinant TPO (1 to 839 residues) expressed in baculovirus-infected insect cells measured after 15 mins in presence of H2O2 by chemiluminescence assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 329.43, ALogP 2.33, HBA 5, HBD 3, PSA 78.5, QED 0.63
Compound (SMILES): COc1cc(Oc2c(-c3ccc(F)cc3C(C)(F)F)sc3c2ccc2[nH]ncc23)ccc1OC1CN(CCCF)C1
InChIKey: IZRIXSQQCWDNQQ-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 patch-clamp assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 585.62, ALogP 7.92, HBA 6, HBD 1, PSA 59.61, QED 0.17
Compound (SMILES): COc1cc(OC)c(Cl)c(Nc2ncccc2-c2ncnc(Nc3cnn(C4CCNCC4)c3)n2)c1Cl
InChIKey: YYCRQWMDRNTZLT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of wild-type FGFR3 (unknown origin) by radiometric kinase activity assay
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 542.43, ALogP 4.87, HBA 11, HBD 3, PSA 123.93, QED 0.28
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc3sc4ccccc4c3c2)[C@H]1NC(C)=O
InChIKey: HLHDCHXBXBBXLH-PPJWLVRDSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes incubated for 20 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 89400 nM (pChEMBL 4.050000190734863)
Descriptors: MW 480.63, ALogP 5.01, HBA 5, HBD 3, PSA 87.66, QED 0.4
Compound (SMILES): NS(=O)(=O)NCCCCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: SDQKPNOVKCPNRQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from 5-HT2AR (unknown origin) expressed in CHO-K1 cells by radioligand binding assay
Measurement: Ki = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 374.94, ALogP 1.82, HBA 4, HBD 2, PSA 78.67, QED 0.65
Compound (SMILES): COC(=O)N1C[C@@H](C)N(c2ncc3[nH]nc(-c4ccc(N5CCN(C)CC5)c(F)c4)c3n2)[C@@H](C)C1
InChIKey: CXZJXVJPISUKMR-IYBDPMFKSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: HTRF Assay (1 mM ATP): ALK2 (aa 147-end) was obtained from BPS biosciences. The enzymatic assays were conducted in white 384-well polystyrene plates in a final volume of 8 μL. The inhibitors were serially diluted in DMSO and added to the plate wells prior to addition of the other reaction components. The assays were carried out at 25° C. in the assay buffer (50 mM HEPES, pH 7.1, 10% Glycerol, 0.01% Brij50, 10 mM MgCl2, 1 mM EGTA, 5 mM DTT, and 0.01% BSA), containing 50 nM LANCE Ultra ULight-DNA Topoisomerase 2-alpha peptide (Perkin Elmer TRF0130), and 1 mM ATP. The final concentration of DMSO in the assay was 1% and the enzyme concentration was 2.5 nM for ALK2. The reactions were allowed to proceed for 2-4 hr after which, the reaction was quenched by addition of EDTA at a final concentration of 20 mM along with 1.5 nM LANCE Ultra Europium-anti-phospho-DNA Topoisomerase 2-alpha (Thr1342) antibody (Perkin Elmer TRF0218). The reaction was read on a PHERAstar FS plate reader (BMG Labtech). IC50 determination was performed by fitting percent control activity versus the log of the inhibitor concentration using the IDBS XLFit and GraphPad Prism 5.0 software.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 482.56, ALogP 2.58, HBA 8, HBD 1, PSA 93.72, QED 0.61
Compound (SMILES): CCc1cc2ccc(CN3CCN(c4ncc(C)n4C)CC3)cc2[nH]c1=O
InChIKey: VOQRBLKAJQZWAI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 365.48, ALogP 2.45, HBA 5, HBD 1, PSA 57.16, QED 0.77
Compound (SMILES): CC(C)c1cccc(NC(=O)N2CCC[C@H]2c2ncc(-c3ccccc3)s2)c1
InChIKey: CZISSZWUQQBGMU-FQEVSTJZSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity against human TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced intracellular calcium accumulation incubated for 30 mins by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.54, ALogP 6.3, HBA 3, HBD 1, PSA 45.23, QED 0.57
Compound (SMILES): O=C(O)Cc1ccc(O)cc1Oc1ccccc1
InChIKey: CFSRLUGJCGONGU-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: Binding affinity to recombinant human CaMK2alpha Thr354Asn mutant expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 244.25, ALogP 2.81, HBA 3, HBD 2, PSA 66.76, QED 0.87
Compound (SMILES): COc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3cnc4cccnc43)[C@H](C)C2)cn1
InChIKey: OYWKHWVAFXYSMV-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at recombinant human CXCR3 in human U2SO cells assessed as reduction in CXCL10-induced beta-arrestin recruitment by TANGO assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 518.53, ALogP 3.11, HBA 10, HBD 0, PSA 102.16, QED 0.4
Compound (SMILES): C=CC(=O)Nc1cccc(C)c1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: SZSUVLBJSWOXIX-CQSZACIVSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown orgin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of 5 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.37, ALogP 6.58, HBA 5, HBD 3, PSA 91.93, QED 0.26
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CCC2[C@H]3Cc4ccc(O)c5c4[C@@]2(CN3CC2CC2)[C@H]1O5
InChIKey: QSDAZOGZAFZJKU-VJDACXOJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]DPDPE from human KOR expressed in HEK293 cell membrane
Measurement: Ki = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 446.55, ALogP 3.58, HBA 5, HBD 1, PSA 66.15, QED 0.71
Compound (SMILES): O=c1[nH][nH]c(=O)c2cc(OCC3CCCCC3)ccc12
InChIKey: PCAWJIMDNGAMRA-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of human N-terminal 6His-tagged PARP15 (460 to 656 residues) expressed in Escherichia coli Rosetta2 (DE3) cells using NAD+ as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 274.32, ALogP 2.18, HBA 3, HBD 2, PSA 74.95, QED 0.9
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CC=C(c2ncnc3c2[C@H](C)CC(=O)N3)CC1)c1ccc(Cl)cc1
InChIKey: WLQQISMLFAWNEA-OXQOHEQNSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of recombinant N-terminal GST tagged AKT2 (108 to 479 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 468, ALogP 3.97, HBA 5, HBD 2, PSA 87.22, QED 0.67
Compound (SMILES): Cc1cc(-c2n[nH]c(C)c2-c2ccc(-c3cccc(S(N)(=O)=O)c3)c(C3CC3)c2)ccn1
InChIKey: LWAOLQIWVBZQLW-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q5S006
Assay: Inhibition of mouse full-length LRRK2 G2019S mutant transfected in HEK293 cells using LRRKtide as substrate in presence of ATP by incubated for 1 hr TR-FRET based ADAPTA assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 444.56, ALogP 4.95, HBA 4, HBD 2, PSA 101.73, QED 0.45
Compound (SMILES): O=C1NCc2nc(-c3c(F)cccc3F)cc(Nc3ccc(N4CCOCC4=O)cn3)c21
InChIKey: MBDFURBNMPAMJT-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human PBMC assessed as inhibition of IL-12-stimulated phosphorylation of STAT4 measured by immunoblotting method
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 437.41, ALogP 2.77, HBA 6, HBD 2, PSA 96.45, QED 0.65
Compound (SMILES): O=c1[nH]cc(SCc2ccc(C(F)(F)F)nc2)[nH]c1=O
InChIKey: YJVJFNNRYTWVCP-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Mus musculus
UniProt: P18894
Assay: Inhibition of full length mouse DAO transfected with CHO-K1 cells incubated for 30 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 303.26, ALogP 1.77, HBA 4, HBD 2, PSA 78.61, QED 0.67
Compound (SMILES): Cc1cccc(C2NCCc3c2[nH]c2ccc(O)cc32)c1.Cl
InChIKey: GVBPCQIHGUTISZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 278.36, ALogP 3.42, HBA 2, HBD 3, PSA 48.05, QED 0.64
Compound (SMILES): O=C1OC(c2ccsc2)(c2ccccc2O)CC(O)=C1Sc1ccccc1Cl
InChIKey: SVLLCBRZYCZYMN-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of LDHB (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 430.93, ALogP 5.86, HBA 6, HBD 2, PSA 66.76, QED 0.51
Compound (SMILES): CCCCn1cc(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2cccnc21
InChIKey: UXPONYQLKCUMSK-CQSZACIVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from N-terminal 3HA-tagged human CB2 receptor expressed in human HEK293-EBNA cells incubated for 60 mins by radioligand competitive binding assay based liquid scintillation counter
Measurement: Ki = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 330.43, ALogP 2.47, HBA 4, HBD 2, PSA 90.01, QED 0.85
Compound (SMILES): O=C(OCc1ccccc1)N1CCOCC1c1cccc(N2CCN(CCCO)CC2)c1
InChIKey: NYQOWDCWPBGAEZ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor/TMEM97 transfected in human HEK293T cells assessed as inhibition constant in presence of (+)-pentazocine by radioligand competition binding assay
Measurement: Ki = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 439.56, ALogP 2.9, HBA 6, HBD 1, PSA 65.48, QED 0.72
Compound (SMILES): Cc1cccc(Nc2nc(NCCCO)nc3c2cnn3-c2ccccc2)c1
InChIKey: ALKLEJFDIFUWAN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor
Measurement: Ki > 540 nM (pChEMBL 6.26800012588501)
Descriptors: MW 374.45, ALogP 3.66, HBA 7, HBD 3, PSA 87.89, QED 0.43
Compound (SMILES): N.O=C(O)c1cc(-c2ccc(CNc3ccc(Br)cc3)o2)ccc1O
InChIKey: MVHXINROGSSELN-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant LDHA using pyruvate as substrate preincubated for 10 mins followed by substrate addition and measured every 60 sec for 10 mins in the presence of NADH by fluorescence assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 388.22, ALogP 4.73, HBA 4, HBD 3, PSA 82.7, QED 0.59
Compound (SMILES): Cc1cc2ncccc2cc1Nc1ncc2c(n1)n([C@@H]1CCN(C)C1)c(=O)n2C
InChIKey: BKFQDJSERMBSAM-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by electrophysiological assay based automated patch clamp method
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 389.46, ALogP 2.61, HBA 8, HBD 1, PSA 80.87, QED 0.58
Compound (SMILES): COc1ccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCC(NC(=O)NC(C)(C)C)CC3)c2)c(OC)c1
InChIKey: ZCJBTVKDUCCWKY-LJAQVGFWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to FXa (unknown origin) using Mes-DArg-Pro-Arg-AMC as substrate
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 664.83, ALogP 3.63, HBA 7, HBD 5, PSA 175.94, QED 0.15
Compound (SMILES): O=C(O)c1ccc2c(c1)Oc1ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc1CC2
InChIKey: DCDHLZQZFDFFHL-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: TR-FRET Farnesoid X Receptor Coactivator Assay: Purchasing invitrogen PV4833 kits.First, the required amount of the compound was weighed and dissolved in 100% DMSO at the maximum concentration of 3000 μM. The solution at the maximum concentration was diluted by 3-fold serial dilution in DMSO to get 10 concentrations;Second, the above prepared solutions of different concentrations were diluted to 100-fold with a buffer supplied with the kit, followed by mixing and then 10 μL of the diluted solution was added to a 384 well plate;Third, nuclear receptor FXR recombinant protein was diluted with a buffer to give a concentration of 4×, and 5 μL of the diluent was added to the 384 well plate of second step;Fourth, Fluorescein-SRC2-2 and Tb anti-GST antibody were diluted with a buffer to give a concentration of 4× respectively. Then two reagents were mixed together, and 10 μL of the mixture was added to the 384 well plate of third step;Finally, the solution of the 384 well above was mixed uniformly by centrifuging, and then incubated at room temperature for 1 h. Then the TR-FRET Endpoint was used for measuring the solution at wavelengths of 520 nm, 495 nm and 337 nm. EC50 values were calculated according to the measured value of ER=520 nm/495 nm.
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 522.38, ALogP 7.69, HBA 5, HBD 1, PSA 81.79, QED 0.28
Compound (SMILES): Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(Br)c(F)c4)nn3)[C@H]2O)n(-c2cc(Cl)ccc2C(F)(F)F)n1
InChIKey: GGYZEYHYWHBAKR-WHCFWRGISA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Inhibition of His-tagged recombinant human Gal-1 preincubated for 30 mins followed by B-ASF addition measured after 1 hr by time resolved fluorescence based assay
Measurement: IC50 = 7850 nM (pChEMBL 5.110000133514404)
Descriptors: MW 665.8, ALogP 3.94, HBA 10, HBD 3, PSA 131.34, QED 0.22
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(O)c(OC)c4)nc(I)nc31)[C@H](O)[C@@H]2O
InChIKey: YCANDZAEAZGGNT-CKMXMFDLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I] N6-4-amino-3-iodobenzyl adenosine 5-N-methyluronamide from mouse A3A receptor stably expressed in HEK293 cell membrane by radioligand inhibition assay
Measurement: Ki = 2.25 nM (pChEMBL 8.649999618530273)
Descriptors: MW 580.38, ALogP 0.83, HBA 10, HBD 5, PSA 154.65, QED 0.2
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4OCc4ccc(Br)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZIQMWXSNQCJESQ-NKYRPOHVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of CA200645 binding to NanoLuc-fused rat adenosine A1 receptor expressed in HEK293 cells measured for 10 mins by NanoBRET competition binding assay
Measurement: Ki = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 520.38, ALogP 1.75, HBA 10, HBD 4, PSA 134.78, QED 0.37
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)n2)ccc1N1CCOCC1
InChIKey: IGFXLLZDACGNOA-VURPSTOHSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST tagged recombinant human JAK3 expressed in baculovirus infection system by FRET assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 503.94, ALogP 1.74, HBA 10, HBD 3, PSA 127.3, QED 0.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: BOHGAMFJXLBMRS-YOBLAHPSSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO cells coexpressing beta-arrestin-2 assessed as stimulation intracellular calcium mobilization measured after 180 secs by Fluo-3-AM dye based fluorescence assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 3267.66
Compound (SMILES): N#Cc1ccccc1Oc1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: VLHOIKJZIFODTH-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type pcDNA5FRT-TO-GFP fused - LRRK2 (unknown origin) transfected in HEK293 cells incubated for 24 hrs by ELISA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.33, ALogP 4.29, HBA 4, HBD 1, PSA 74.59, QED 0.61
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc(-c3ncc(F)cc3F)cnc21
InChIKey: ISRXKAWIPSNRQS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 410.38, ALogP 2.76, HBA 7, HBD 3, PSA 132.94, QED 0.48
Compound (SMILES): C[N+]12CCC(CC1)C(Oc1ccc(/C=C/c3ccccc3)cc1)C2.[I-]
InChIKey: QKBJZXRBCXKJCP-USRGLUTNSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]-epibatidine from human alpha4beta2 nAChR expressed in HEK293 cells membrane assessed as inhibition constant preincubated for 5 mins followed by overnight incubation with [3H]-epibatidine by gamma liquid scintilation counting analysis
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 320.46, ALogP 4.47, HBA 1, HBD 0, PSA 9.23, QED 0.6
Compound (SMILES): COC(=O)C1CCN(C(=O)c2ccc(SCc3cnc4nc(N)nc(N)c4n3)nc2)CC1
InChIKey: WSVXHZUMXANBHW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q27783
Assay: Inhibition of recombinant Trypanosoma brucei DHFR-TS expressed in Escherichia coli BL21 (DE3) cells using dihydrofolate as substrate in presence of NADPH by spectrophotometric analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 454.52, ALogP 1.3, HBA 11, HBD 2, PSA 163.1, QED 0.42
Compound (SMILES): Cc1cc(-c2[nH]c3cc(F)c(C4CCNCC4)cc3c2C(C)C)ccn1
InChIKey: MFBSGNLSOOTPMO-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or TLR9 receptors were used for screening inhibitors of these receptors using an inducible SEAP (secreted embryonic alkaline phosphatase) reporter gene under the control of the IFN-β minimal promoter fused to five NF-κB and AP-1-binding sites. Briefly, cells are seeded into Greiner 384 well plates (15000 cells per well for TLR7, 20,000 for TLR8 and 25,000 for TLR9) and then treated with test compounds in DMSO to yield a final dose response concentration range of 0.05 nM-50 μM. After a 30 minute compound pre-treatment at room temperature, the cells are then stimulated with a TLR7 ligand (gardiquimod at a final concentration of 7.5 μM), TLR8 ligand (R848 at a final concentration of 15.9 μM) or TLR9 ligand (ODN2006 at a final concentration of 5 nM) to activate NF-κB and AP-1 which induce the production of SEAP. After a 22 hour incubation at 37° C., 5% CO2, SEAP levels are determined with the addition of HEK-Blue Detection reagent (Invivogen), a cell culture medium that allows for detection of SEAP, according to manufacturer's specifications.
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 351.47, ALogP 5.27, HBA 2, HBD 2, PSA 40.71, QED 0.67
Compound (SMILES): COc1cc(CCc2cc(-c3nc4ccc(-c5cnn(CCN6CCOCC6)c5)cc4[nH]3)n[nH]2)cc(OC)c1
InChIKey: ZKQWBIBGYRHIPV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant human N-terminal GST-tagged FGFR3 (436 to 806 residues) expressed in baculovirus expression system using IGF-1Rtide peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hrs in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 527.63, ALogP 3.95, HBA 8, HBD 2, PSA 106.11, QED 0.28
Compound (SMILES): COc1cc(/C=C/c2cc(=O)oc3c2ccc2oc(-c4cc(OC)cc(OC)c4)cc23)cc(OC)c1
InChIKey: DXJLEIVEYFLNDY-AATRIKPKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE-1 expressed in baculovirus using Rh-EVNLDAEFK-Quencher as substrate incubated for 60 mins by measuring increase in fluorescence intensity using fluorescence microplate reader
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 484.5, ALogP 6.41, HBA 7, HBD 0, PSA 80.27, QED 0.25
Compound (SMILES): CN(Cc1ccon1)Cc1cc(-c2ccnc3cc(Cl)ccc23)ccc1O
InChIKey: JLGFQDAIXIWDPE-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Inhibition of eIF4E phosphorylation in human U-937 cells
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 379.85, ALogP 4.88, HBA 5, HBD 1, PSA 62.39, QED 0.54
Compound (SMILES): CC(=O)NC[C@@H](C)Oc1ccc2ncc(-c3cc4ccc(O)cc4o3)n2n1
InChIKey: UMMWOVSZRFTRPV-LLVKDONJSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of GST-tagged MNK1 (unknown origin) using Ahx-IKKRKLTRRKSLKG-NH2 peptide as substrate
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 366.38, ALogP 2.75, HBA 7, HBD 2, PSA 101.89, QED 0.56
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(CS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LBJCFYRWIGIUNI-KQFASMHKSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Agonist activity at human CCK2R expressed in HEK293 cells assessed as ERK1/2 phosphorylation incubated for 5 mins by AlphaScreen assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 4704.26
Compound (SMILES): COc1ccc(NC(=O)N2CCc3c(sc(NC(=O)c4cnn(C)c4)c3C#N)C2)cc1
InChIKey: WVYHDFDOBCBKGI-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to His-tagged STAT3-SH2 domain (586 to 685 residues) (unknown origin) incubated for 30 mins by MST assay
Measurement: Kd = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 436.5, ALogP 3.2, HBA 7, HBD 2, PSA 112.28, QED 0.65
Compound (SMILES): CCN1Cc2cc(-c3ccn4nc(N)c(C(=O)NC5CC5)c4n3)cc(C)c2C1=O
InChIKey: DGGZIRYFUXUEIQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 390.45, ALogP 2.15, HBA 6, HBD 2, PSA 105.62, QED 0.71
Compound (SMILES): COc1ccc(CN2CCC[C@H](OCc3ccc(F)c(C)c3)C2)cc1F
InChIKey: DICPGMOKBHQFRK-SFHVURJKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 2.344 nM (pChEMBL 8.630000114440918)
Descriptors: MW 361.43, ALogP 4.46, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): CC(C)[C@H]1CO[C@]23CCN(Cc4ccccc4)C[C@H]2CCC(=O)N13
InChIKey: XJYVCBMQCHHPSW-QWFCFKBJSA-N
Target: Type II NADH:quinone oxidoreductase NdhA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P95200
Assay: Inhibition of Mycobacterium smegmatis MC2 155 recombinant ndhA assessed as rate of NADH oxidation in the presence of an electron acceptor menadione
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 328.46, ALogP 2.88, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): COc1ccc2ccc(=O)n(CCN[C@H]3CC[C@H]4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CS4)c2n1
InChIKey: NWDCVIJLQIDCBY-ULQDDVLXSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2 assessed as reduction in decatenation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 522.59, ALogP 2.38, HBA 10, HBD 2, PSA 127.68, QED 0.5
Compound (SMILES): CCOc1ccc(-c2cccc(N(CC34CCC(c5noc(C(C)(C)C)n5)(CC3)CC4)C(=O)C34CC(F)(C3)C4)c2)cn1
InChIKey: LZAAIKZDZIQENI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant CYP2C9 (unknown origin) using fluorogenic substrate preincubated for 15 min followed by NADPH addition measured after 2 hrs by fluorescence method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 572.73, ALogP 7.35, HBA 6, HBD 0, PSA 81.35, QED 0.28
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1CC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: HUAZIQKZKFNJLA-YSEMLTDISA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as substrate preincubated for 15 mins followed by substrate addition by fluroscence based assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 986.16, ALogP 0.63, HBA 12, HBD 8, PSA 335.9, QED 0.05
Compound (SMILES): C#CCN(C)CCCOc1ccc(NC(=O)CCCCCCC(=O)NO)cc1Cl
InChIKey: YZQSYKHLPBHLSR-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 (379 to 382 residues) using RHKKAc-AMC fluorogenic peptide as substrate by fluorescence assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 423.94, ALogP 3.46, HBA 5, HBD 3, PSA 90.9, QED 0.18
Compound (SMILES): OC[C@H]1O[C@H](Sc2cncc(Br)c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIKey: FNCLKJPMEFPXOR-QFACEVIFSA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to human C-terminal domain of Galectin-8 assessed as dissociation constant by fluorescence polarization
Measurement: Kd = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 533.33, ALogP 2.29, HBA 9, HBD 3, PSA 113.52, QED 0.43
Compound (SMILES): N#Cc1ccc2c(c1)CCC[C@H]2Nc1ccc2[nH]nc(-c3ccnc(N4CCOCC4)c3)c2c1
InChIKey: WHEOROSMGIWJSB-XMMPIXPASA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type pcDNA5FRT-TO-GFP fused - LRRK2 (unknown origin) transfected in HEK293 cells incubated for 24 hrs by ELISA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.55, ALogP 4.82, HBA 6, HBD 2, PSA 89.86, QED 0.46
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc(-c2nc3n(c2-c2ccnc(Nc4ccc(N5CCOCC5)cc4)n2)CCS3)c1
InChIKey: VPSPBDWFZHKYBM-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in baculovirus expression system using poly GT peptide as substrate preincubated for 10 mins followed by substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 589.72, ALogP 5.87, HBA 9, HBD 2, PSA 97.2, QED 0.23
Compound (SMILES): CN(C1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1)c1ccccc1
InChIKey: NAYXGFSGXGZZCZ-ZROIWOOFSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 321.34, ALogP 2.38, HBA 5, HBD 1, PSA 63.16, QED 0.86
Compound (SMILES): Cn1ccc(-c2onc(-c3c(Cl)cccc3C(F)(F)F)c2COc2ccc(C(=O)O)cc2)c1
InChIKey: XQSIJYWHJXLYDF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inverse agonist activity at C-terminal His-tagged RORgammat LBD (265 to 507 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as N-terminal biotinylated SRC1 box2 coactivator peptide recruitment by TR-FRET assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 476.84, ALogP 6.3, HBA 5, HBD 1, PSA 77.49, QED 0.35
Compound (SMILES): Oc1ccc(Oc2ccccc2Cl)c(-c2nnn[nH]2)c1
InChIKey: GVHWWWYNDRLVMD-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cerebral cortex membrane homogenates assessed as inhibition constant measured after 60 mins by TopCount scintillation counting method
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 288.69, ALogP 3.02, HBA 5, HBD 2, PSA 83.92, QED 0.77
Compound (SMILES): COc1ccc(CN(C)CCCNC(=O)c2cc3ccccc3o2)cc1OC
InChIKey: PHCDGYQTXVZSOO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to MOR (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 2905 nM (pChEMBL 5.539999961853027)
Descriptors: MW 382.46, ALogP 3.7, HBA 5, HBD 1, PSA 63.94, QED 0.57
Compound (SMILES): CCO[n+]1ccc(/C=C/c2ccc(N(C)C)cc2)c2ccccc21.[Cl-]
InChIKey: LMPBSQPFNJARHJ-UHFFFAOYSA-M
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta (1 to 40) (unknown origin) monomer
Measurement: Kd = 12950 nM (pChEMBL 4.889999866485596)
Descriptors: MW 319.43, ALogP 3.81, HBA 2, HBD 0, PSA 16.35, QED 0.66
Compound (SMILES): O=C1OC(c2ccsc2)(c2cccc(Nc3ccc(F)cc3)n2)CC(O)=C1Sc1ccccc1Cl
InChIKey: FGGVZLMILAHJIQ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of LDHB (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 525.03, ALogP 7.43, HBA 7, HBD 2, PSA 71.45, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(N/N=C/c3ccc4c(c3)OCO4)nc(Nc3ccccc3)n2)cc1
InChIKey: FQGJJTLZMYEHRS-DHRITJCHSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA 9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 504.53, ALogP 3.18, HBA 11, HBD 4, PSA 165.74, QED 0.21
Compound (SMILES): COCCN1CCN(CCn2ccc(Nc3ncc4c(n3)C(C)Cc3nn(C)c(-c5ccccc5)c3-4)n2)CC1
InChIKey: KUQOZTZPJMJBMT-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human InsR expressed in mouse IGF1R knockout MEF cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 527.68, ALogP 3.41, HBA 10, HBD 1, PSA 89.16, QED 0.35
Compound (SMILES): CCOC(=O)C1CCCN1C(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1
InChIKey: ZNLFZOQWYGJORW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR expressed in Escherichia coli BL21 (DE3) cells using dihydrofolate as substrate in presence of NADPH by spectrophotometric analysis
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 436.48, ALogP 1.36, HBA 10, HBD 3, PSA 162.24, QED 0.48
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(CS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: SWPVZVACCVTLLE-PYISVRNKSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Agonist activity at human CCK2R expressed in HEK293 cells assessed as ERK1/2 phosphorylation incubated for 5 mins by AlphaScreen assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 5420.14
Compound (SMILES): Cc1cc(Oc2ccc(Cn3nc4ccc(Cl)cc4c3C(=O)NS(=O)(=O)c3ccc(NCCc4cccnc4)c([N+](=O)[O-])c3)cc2)cc(C)c1Cl
InChIKey: SOFQCLBMQDHWPQ-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of BCL-xL (unknown origin) by fluorescence polarization competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 745.64, ALogP 7.88, HBA 10, HBD 2, PSA 158.35, QED 0.09
Compound (SMILES): C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)NC5CC5)c4n3)cc(S(=O)(=O)C3CC3)c2C1=O
InChIKey: NUJCKTDPKHDKIU-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 520.62, ALogP 2.56, HBA 8, HBD 2, PSA 139.76, QED 0.49
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(CS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZHPWSEYCGYZOHT-VPZKMCAASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Agonist activity at human CCK2R expressed in HEK293 cells assessed as ERK1/2 phosphorylation incubated for 5 mins by AlphaScreen assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 5588.28
Compound (SMILES): O=C(NCc1ccccc1C(=O)N[C@H](/C=C/S(=O)(=O)Oc1ccccc1)CCc1ccccc1)c1cc(F)cc(F)c1
InChIKey: JZOIPLRHDZPXJN-BUCZBDGVSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Irreversible inhibition of human Cathepsin B assessed as inhibition constant using Cbz-Phe-Arg-AMC as fluorogenic substrate by fluorometric assay
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 590.65, ALogP 5.55, HBA 5, HBD 2, PSA 101.57, QED 0.21
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](NC(C)=O)CCSSCC[C@H](C(N)=O)NC1=O
InChIKey: MWUXCBIVLGSGOO-INFFCAIZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in HEK2936E cell membrane measured after 16 to 23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 1243.53
Compound (SMILES): CC(C)(C)Oc1cc(C(=O)CC(N)=O)ccc1C1=N[C@@H](c2ccc(C(=O)O)cc2)[C@@H](c2c[nH]c3ccc(Cl)cc23)N1C(=O)N1CCNC(=O)C1
InChIKey: OVNGEJRHHJULAD-AJQTZOPKSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 699.16, ALogP 4.85, HBA 7, HBD 4, PSA 187.49, QED 0.15
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C1=O
InChIKey: OTUDCPUMJPNZRR-OWYCYUENSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from KOP (unknown origin) stably expressed in CHO cell membrane incubated for 90 mins by scintillation counter analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 501.59, ALogP 1.43, HBA 4, HBD 4, PSA 123.4, QED 0.43
Compound (SMILES): CN1CCN(C2CCN(c3ccc(Nc4ncc(Cl)c(O[C@@H]5CO[C@H]6[C@@H]5OC[C@@H]6O)n4)cc3Cl)CC2)CC1
InChIKey: APDFRGIBBFMHRS-OLKYXYMISA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST tagged recombinant human JAK3 expressed in baculovirus infection system by FRET assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 565.5, ALogP 2.65, HBA 10, HBD 2, PSA 95.45, QED 0.54
Compound (SMILES): Cc1cc(N)nc(CCCN2CCC(F)(F)CC2)c1
InChIKey: QUDAAAGCJFIIKZ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS using L-arginine as substrate assessed as reduction in NO production in the presence of NADPH by NO-hemoglobin capture assay
Measurement: Ki = 6480 nM (pChEMBL 5.190000057220459)
Descriptors: MW 269.34, ALogP 2.64, HBA 3, HBD 1, PSA 42.15, QED 0.91
Compound (SMILES): S=c1n(CCCCCCN2CCN(c3cccc(Cl)c3)CC2)c2cccc3c2n1CCC3
InChIKey: SBPCXDBPVMPZQE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from 5-HT2AR (unknown origin) expressed in CHO-K1 cells by radioligand binding assay
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 469.1, ALogP 6.15, HBA 5, HBD 0, PSA 16.34, QED 0.29
Compound (SMILES): COc1cc2nc(NCCCCCC(=O)NO)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: RZQMLTKBWRSHHE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of GLP (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 446.55, ALogP 2.63, HBA 9, HBD 4, PSA 120.87, QED 0.23
Compound (SMILES): Cn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2ccc(C(=O)O)nc21
InChIKey: ZFDHZDONBOMVLZ-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP-1R (unknown origin) expressed in candidate selection CHO cells assessed as cAMP accumulation incubated for 30 mins by plate reader method
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 509.97, ALogP 4.81, HBA 7, HBD 1, PSA 93.37, QED 0.38
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2ccc(C)c(C)c2)n1
InChIKey: OGCAOFWQZZTGRS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor (unknown origin) transfected in HEK293 cells assessed as beta-arrestin translocation by Tango assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 351.41, ALogP 2.7, HBA 5, HBD 2, PSA 92.67, QED 0.76
Compound (SMILES): C=CC(=O)Nc1cccc(CC)c1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: ITEJXUIHAKOHBA-CQSZACIVSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown orgin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of 5 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.4, ALogP 6.84, HBA 5, HBD 3, PSA 91.93, QED 0.23
Compound (SMILES): CC(C)n1c(=O)n(C)c2cnc3ccc(-c4ccc(OCCCN(C)C)nc4)cc3c21
InChIKey: FBYDIXCPNMJMEZ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.53, ALogP 3.86, HBA 7, HBD 0, PSA 65.18, QED 0.43
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(CCCCCOc2cc(-c3scnc3C)ccc2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)CC1
InChIKey: ZAGCLFXBHOXXEN-JPTLTNPLSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Negative co-operative binding affinity to 6His-tagged human VHL/ElonginC/ElonginB expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant in the presence of BRD9-BD as complex with compound by ITC analysis
Measurement: Kd = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 995.23, ALogP 6.03, HBA 14, HBD 3, PSA 180.69, QED 0.08
Compound (SMILES): C[C@@H]1CC(=O)Nc2ncnc(N3CCN(C(=O)[C@H](CNC4CC4)c4ccc(Cl)cc4)[C@@H]4C[C@@H]43)c21
InChIKey: DOJSODPNZWPNBR-PPRPKMEESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant AKT1 (104 to 480 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 481, ALogP 2.9, HBA 6, HBD 2, PSA 90.46, QED 0.66
Compound (SMILES): C=CC(=O)N1CCC(C(=O)O)(c2ccc(OC)cc2)CC1
InChIKey: WZFZVGUXQHXMTJ-UHFFFAOYSA-N
Target: Methylcytosine dioxygenase TET3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43151
Assay: Inhibition of GST-tagged human TET3 (49 to 68 residues) expressed in Escherichia coli BL21 cell incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 289.33, ALogP 1.83, HBA 3, HBD 1, PSA 66.84, QED 0.86
Compound (SMILES): COc1cc2ncnc3c2cc1OCCOCCOc1cc(F)c(Cl)cc1N3
InChIKey: AUQWYJACINWNEL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) L858R mutant preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 = 820.8 nM (pChEMBL 6.090000152587891)
Descriptors: MW 405.81, ALogP 3.96, HBA 7, HBD 1, PSA 74.73, QED 0.66
Compound (SMILES): COc1cc2ccn(C/C=C/C(=O)NCCC(C)C)c(=O)c2cc1OC
InChIKey: OLDBMIBYBKUNPK-AATRIKPKSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S immuno proteosome beta1i subunit (unknown origin) assessed as substrate hydrolysis using Z-Leu-Leu-Glu-AMC as fluorogenic substrate at 100 uM
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 358.44, ALogP 2.74, HBA 5, HBD 1, PSA 69.56, QED 0.74
Compound (SMILES): Cn1c(-c2ccc(Cl)cc2)nc2cc(S(N)(=O)=O)ccc21
InChIKey: QIWLIWYECNXIDE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: IC50 > 360 nM (pChEMBL 6.443999767303467)
Descriptors: MW 321.79, ALogP 2.54, HBA 4, HBD 1, PSA 77.98, QED 0.79
Compound (SMILES): COc1ccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCN(C(=O)NC4CCCCC4)CC3)c2)c(OC)c1
InChIKey: CGONTYBKIBJCCD-HKBQPEDESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to FXa (unknown origin) using Mes-DArg-Pro-Arg-AMC as substrate
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 676.84, ALogP 3.73, HBA 7, HBD 4, PSA 167.15, QED 0.18
Compound (SMILES): C[N+]1(C)CCCC(Oc2ccc(/C=C/c3ccccc3)cc2)C1.[I-]
InChIKey: FREZKXBSCDYIDS-ASTDGNLGSA-M
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Antagonist activity at human alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response treated for 1 sec in presence of acetylcholine at holding potential of -70 mV by two electrode voltage-clamp assay
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 308.45, ALogP 4.47, HBA 1, HBD 0, PSA 9.23, QED 0.6
Compound (SMILES): CN(c1ncnc2[nH]ccc12)N1CCC(C(=O)NCC#N)CC1
InChIKey: GJWCKUNYEHKJFS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 287.1 nM (pChEMBL 6.539999961853027)
Descriptors: MW 313.37, ALogP 0.66, HBA 6, HBD 2, PSA 100.94, QED 0.8