lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNCCN1CCC(c2ccc3[nH]c(-c4cccc(C#N)c4)c(C)c3c2)CC1
InChIKey: KNUHKKIGMSRRAB-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 overexpressed in HEK-Blue cells assessed as inhibition of ODN2006-induced NFkappaB and AP-1 activation preincubated for 30 mins followed by ODN2006 stimulation measured after 22 hrs by quanti-blue SEAP assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 372.52, ALogP 4.41, HBA 3, HBD 2, PSA 54.85, QED 0.7
Compound (SMILES): C[N+](C)(C)C[C@@H]1CO[C@H](C(c2ccccc2)c2ccccc2)CO1.[I-]
InChIKey: LEEPHERKICQCQR-FDOHDBATSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M1 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 326.46, ALogP 3.31, HBA 2, HBD 0, PSA 18.46, QED 0.79
Compound (SMILES): COc1cccc2cc(C(=O)Nc3ccc(F)cc3)c(=N)oc12
InChIKey: RWHHARUMKVMEIJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) assessed as reduction in S-tetralol-induced dehydrogenase activity by measuring NADPH level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.3, ALogP 3.31, HBA 4, HBD 2, PSA 75.32, QED 0.78
Compound (SMILES): O=S(=O)(NCc1cccc(Cl)c1)c1cc(Cl)c(Oc2cccc(N3CCNCC3)c2)s1
InChIKey: APSTXZKGSXGFCF-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: β-Glucuronidase Activity Assay: The β-glucuronidase assay was performed by the addition of 0.5 μl of compound (or DMSO) to the well of a black 384-well plate followed by the addition of 30 μl of diluted β-glucuronidase enzyme. The enzyme was diluted in assay buffer (50 mM HEPES, pH 7.4) plus 0.0166% Triton X-100 for a final enzyme concentration of 50 pM and final detergent concentration of 0.01%. After a 15 minute incubation at room temperature (23° C.), 20 ul of substrate, 4-Methylumbelliferyl β-D-glucuronide hydrate (4MUG) diluted into assay buffer, was added to the reaction for a final concentration of 125 uM. β-glucuronidase hydrolyzes the non-fluorescent 4MUG resulting in a fluorescent product, 4-methylumbelliferyl. After a 30 minute incubation at room temperature, the reaction was stopped by the addition of 20 ul 1 M Na2CO3. The fluorescence (in relative fluorescence units, RFU) was measured using a 355 nm excitation filter and 460 nm emission filter using a Victor V (Perkin Elmer) plate reader. Minimum (min) controls were performed using reactions with no enzyme. Maximum (max) controls were performed using no compound. 1% DMSO was maintained in all reactions. Percent inhibition was calculated using RFU data by the following formula: [1−(assay readout-average of min)/(Average of Max-Average of Min)]×100
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 498.46, ALogP 4.74, HBA 6, HBD 2, PSA 70.67, QED 0.49
Compound (SMILES): CCn1nnc2c(C)c([C@@H](CC(=O)O)c3ccc4c(c3)CN(C(=O)c3ccccc3)C[C@H]4C)ccc21
InChIKey: WEQTYNPXSPMWGN-CJAUYULYSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2 nuclear translocation in human U2OS cells
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 482.58, ALogP 5.13, HBA 5, HBD 1, PSA 88.32, QED 0.41
Compound (SMILES): Cl.O=C1COc2c(cc(O)cc2C(O)CNCCCc2cccc(O)c2)N1
InChIKey: XBYFYVZEQXROHQ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoreceptor overexpressed in human HEK293 cells assessed as cAMP accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 0.1738 nM (pChEMBL 9.760000228881836)
Descriptors: MW 358.39, ALogP 1.68, HBA 6, HBD 5, PSA 111.05, QED 0.48
Compound (SMILES): C#CCN(C)Cc1cc2ccc(OC)cc2oc1=O
InChIKey: OSEZWXSRNKXOPX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 257.29, ALogP 1.87, HBA 4, HBD 0, PSA 42.68, QED 0.62
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: BOYYAPVHEYMDRN-DJKKODMXSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-d-glucuronide as substrate after 30 mins
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 315.74, ALogP 3.72, HBA 2, HBD 2, PSA 57.25, QED 0.56
Compound (SMILES): C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccccc24)C3)C[C@@H]1CC#N
InChIKey: OBKBMFMBHWUYHS-DQEYMECFSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in ERK phosphorylation incubated for 3 hrs by in-cell western method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 551.7, ALogP 3.78, HBA 8, HBD 0, PSA 88.83, QED 0.41
Compound (SMILES): CSc1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(C)=O)C4)cc(C)nn23)cc1
InChIKey: MKNLNYPXJFOEJD-QGZVFWFLSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 395.53, ALogP 3.45, HBA 6, HBD 1, PSA 62.53, QED 0.69
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)C1CCN(C(=O)c2cccc(O)c2)CC1
InChIKey: VTFCCULQZSPYFJ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL pre-incubated for 5 mins before MAGL substrate addition and further incubated for 10 mins
Measurement: IC50 = 4026 nM (pChEMBL 5.389999866485596)
Descriptors: MW 393.27, ALogP 4.19, HBA 3, HBD 2, PSA 69.64, QED 0.82
Compound (SMILES): FC(F)(F)c1cc(N2CCC(c3nnco3)C2)ccc1Cl
InChIKey: WMEMFWBUJUGEKG-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 317.7, ALogP 3.74, HBA 4, HBD 0, PSA 42.16, QED 0.85
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(O)cc(O)c(C(=O)O)c1C
InChIKey: QFECAQUBBWIOFN-JTCWOHKRSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells assessed as reduction in formation of 4-quinolinol using kynuramine as substrate preincubated with substrate for 10 mins followed by enzyme addition and measured after 20 mins by fluorescence based microplate reader assay
Measurement: IC50 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 372.51, ALogP 6.07, HBA 3, HBD 3, PSA 77.76, QED 0.46
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nc(C)n(Cc5ccc(F)cn5)c(=O)c4c3)cc12
InChIKey: RDUBBDFCMXNFDY-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Non-nucleoside inhibition of NS5B polymerase in HCV genotype 1a by Taqman probe based RT-PCR analysis
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 643.67, ALogP 5.26, HBA 8, HBD 1, PSA 127.4, QED 0.25
Compound (SMILES): Cc1oc2c(C)c3oc(=O)c(CC(=O)NCC(=O)O)c(C)c3cc2c1-c1ccccc1
InChIKey: XHNWMFBFCGSZEF-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of TDP1 (unknown origin) using 5'-(5,6 FAM-AAC GTC AGG GTC TTC C- BHQ1)-3' as substrate measured for every 1 min by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.43, ALogP 3.87, HBA 5, HBD 2, PSA 109.75, QED 0.48
Compound (SMILES): [3H]CC([3H])C(=O)NCCCCCCNc1c(NCCCOc2cccc(CN3CCCCC3)c2)c(=O)c1=O
InChIKey: DLBVMWNFNDYKEN-RVQWGROCSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to human H2R expressing Sf9 cells incubated for 60 mins by microbeta scintillation counter method
Measurement: Kd = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 498.67, ALogP 3.65, HBA 7, HBD 3, PSA 99.77, QED 0.23
Compound (SMILES): N=c1oc2c(O)cccc2cc1C(=O)Nc1ccc(F)c(F)c1
InChIKey: YPHKNEKSOZQVDX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) assessed as reduction in S-tetralol-induced dehydrogenase activity by measuring NADPH level
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 316.26, ALogP 3.15, HBA 4, HBD 3, PSA 86.32, QED 0.68
Compound (SMILES): COc1ccc(C(=O)N2C[C@@H](C)N(C(=O)c3ccc(F)cc3F)[C@H](C)C2)c(F)c1
InChIKey: ALAURGLLROAZOM-CHWSQXEVSA-N
Target: Carbamoyl-phosphate synthase [ammonia], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P31327
Assay: Allosteric inhibition of His-tagged CPS1 (unknown origin) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ADP level preincubated for 20 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 406.4, ALogP 3.49, HBA 3, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): Clc1ccc(Nc2nc(Cl)nc(OCc3cn(Cc4ccccc4)nn3)n2)cc1
InChIKey: JUFSWGMQBPMPNJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 10 mins followed by substrate addition and measured after 2 mins by EIA assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 428.28, ALogP 4.14, HBA 8, HBD 1, PSA 90.64, QED 0.47
Compound (SMILES): N#Cc1cnc(-c2cccnc2)nc1N1C[C@@H]2C[C@H]1CN2c1cccc(Cl)c1
InChIKey: LYMCCCUAFBZMES-OALUTQOASA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged p110delta/untagged full-length p85alpha expressed in baculovirus infected Sf21 cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 388.86, ALogP 3.53, HBA 6, HBD 0, PSA 68.94, QED 0.68
Compound (SMILES): CC(=O)OCCn1cc(-c2cnc3ccc(O[C@H](C)c4c(Cl)ccc(F)c4Cl)cc3n2)cn1
InChIKey: UOIDJPSWNUUWFG-CYBMUJFWSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 489.33, ALogP 5.64, HBA 7, HBD 0, PSA 79.13, QED 0.25
Compound (SMILES): Cl.c1nc(OC2CCCCC2)c2cc[nH]c2n1
InChIKey: JMPWIDRHASCERA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (780 to end residues) expressed in baculovirus infected Sf9 cells using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 217.27, ALogP 2.67, HBA 3, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): Cc1cccc(CCCNCC(O)c2cc(O)cc3c2OCC(=O)N3)c1.Cl
InChIKey: HVDXSDJXKHCDSX-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoreceptor overexpressed in human HEK293 cells assessed as cAMP accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 0.6918 nM (pChEMBL 9.15999984741211)
Descriptors: MW 356.42, ALogP 2.29, HBA 5, HBD 4, PSA 90.82, QED 0.57
Compound (SMILES): O=S(=O)(Nc1cn(CC2CC2)cn1)c1cc(Br)cc(Cl)c1O
InChIKey: CMFUFHNCKKLBPA-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to recombinant human His/FLAG-tagged WDR5 (22 to 334 residues) expressed in Escherichia coli expression system using FITC-AHx-SEEEIDVVSV as substrate by fluorescence polarization assay
Measurement: Kd = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 406.69, ALogP 3.22, HBA 5, HBD 2, PSA 84.22, QED 0.8
Compound (SMILES): COc1ccc(Cn2cnc3sc(-c4ccnc5[nH]ccc45)cc3c2=O)cc1OC
InChIKey: ROHCLNJJGADSEF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human ROCK1 (17 to 535 residues) using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK as substrate incubated for 40 mins in presence of [gamma-33P]ATP by radiometric scintillation assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 418.48, ALogP 4.07, HBA 7, HBD 1, PSA 82.03, QED 0.47
Compound (SMILES): Cc1nc2c(-c3nnc[nH]3)cc(-c3cc(N)ncc3F)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIKey: WHQZHCHGJFSFSY-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate after 30 mins in presence of ATP at 2xKm concentration by TR-FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 472.43, ALogP 4.73, HBA 7, HBD 2, PSA 111.19, QED 0.39
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc3ccccc3nc2OC)o1
InChIKey: GFMBZKSOOBYSIH-VPUSJEBWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 546.71, ALogP 6.11, HBA 7, HBD 1, PSA 97.56, QED 0.26
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)=O)CC4)cc3)c2C)cc(OC)c1OC
InChIKey: OCAPISKJZHIUCN-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 461.56, ALogP 4.42, HBA 6, HBD 0, PSA 64.13, QED 0.54
Compound (SMILES): Cc1cc(Cl)c(NC2=NCCCN2)c2ccccc12
InChIKey: GIXXBGBGTBPMMQ-UHFFFAOYSA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Inhibition of human serine protease factor B catalytic domain (D470 to L764 residues) assessed as inhibition of cleavage cobra venom factor (CVF):Bb complex pre-incubated for 1 hr before addition of C3 by ELISA
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 273.77, ALogP 3.56, HBA 3, HBD 2, PSA 36.42, QED 0.83
Compound (SMILES): O=c1c2cc(-c3ccnc4[nH]ccc34)sc2ncn1Cc1cccc(C(F)(F)F)c1
InChIKey: IIRWSDZCKFCCRO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human ROCK1 (17 to 535 residues) using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK as substrate incubated for 40 mins in presence of [gamma-33P]ATP by radiometric scintillation assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 426.42, ALogP 5.07, HBA 5, HBD 1, PSA 63.57, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNS(C)(=O)=O)C(=O)[C@@]1(C)CO1
InChIKey: HQBKUHIVSALNCX-HJJDGDTKSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of LMP2 in human 20S immunoproteasome using Ac-PAL-AMC as substrate after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 114.54 nM (pChEMBL 6.940000057220459)
Descriptors: MW 550.68, ALogP 0.14, HBA 7, HBD 3, PSA 154.28, QED 0.3
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCCC[C@@H]2C)c(C(F)F)c1F)C(F)(F)F
InChIKey: LXWNDSGZRMHICH-STQMWFEESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as inhibition of anti-CD3/anti-CD28 monoclonal antibodies-stimulated IL-17A production measured after 3 days by ELISA
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 644.66, ALogP 4.63, HBA 7, HBD 3, PSA 128.7, QED 0.34
Compound (SMILES): NC(=O)[C@H]1CC[C@H]1C(=O)N1CCc2c(OCCO)cccc2[C@H]1CN1C(=O)c2ccccc2C1=O
InChIKey: XWMQKSXJPOIISN-IOMROCGXSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of AF647-9-mer ETGE peptide from recombinant human biotinylated KEAP1 Kelch domain (322 to 609 residues) expressed in Escherichia coli BL21 (DE3) preincubated for 10 mins followed by AF647-9-mer ETGE peptide addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 2545 nM (pChEMBL 5.590000152587891)
Descriptors: MW 477.52, ALogP 1.29, HBA 6, HBD 2, PSA 130.24, QED 0.58
Compound (SMILES): CCOC(=O)N1CCC2(CC1)OC21c2ccc(Cl)cc2CCc2ccc[n+]([O-])c21
InChIKey: ZPCHCJCBRZXZHY-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to human H1 histamine receptor expressed in CHO cells after 1 hr by calcium 5 dye-based FLIPR assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 414.89, ALogP 3.34, HBA 4, HBD 0, PSA 69.01, QED 0.41
Compound (SMILES): CCP(=O)(OC)c1ccc2nc(/C=C/c3ccccc3)oc2c1
InChIKey: PBOQZQWAMSPJQX-FMIVXFBMSA-N
Target: Utrophin (SINGLE PROTEIN), Homo sapiens
UniProt: P46939
Assay: Modulation of human utrophinA expressed in mouse H2K cells assessed as upregulation of utrophin production after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 766 nM (pChEMBL 6.119999885559082)
Descriptors: MW 327.32, ALogP 4.57, HBA 4, HBD 0, PSA 52.33, QED 0.64
Compound (SMILES): CCN(CCC/C=C1\OC(=O)c2cc(OC)c(OC)cc21)Cc1ccccc1
InChIKey: YXFBPMFYVTVYNE-NDENLUEZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylcholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 381.47, ALogP 4.52, HBA 5, HBD 0, PSA 48, QED 0.47
Compound (SMILES): c1cc(Oc2cn(C3CC3)nc2C2CCOCC2)cc(Nc2cnn(C3CCOCC3)c2)n1
InChIKey: AWVXIUBGYVFKRX-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 450.54, ALogP 4.59, HBA 9, HBD 1, PSA 88.25, QED 0.56
Compound (SMILES): COc1c(O)c([C@@H]2CCC(=O)N2)c(O)c2c1O[C@@H](c1ccc(O)cc1)CC2=O
InChIKey: NNFCXXSCWRAKDD-WCQYABFASA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 5470 nM (pChEMBL 5.260000228881836)
Descriptors: MW 385.37, ALogP 2.47, HBA 7, HBD 4, PSA 125.32, QED 0.64
Compound (SMILES): Cc1cc(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccc(F)cc5)n4)c3)cc(N3CCN(C)CC3)c2)on1
InChIKey: FNKRKFBRFHMPBO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged SRC (1 to 536 residues) expressed in baculovirus expression system using FAM-labelled P4 peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 577.66, ALogP 6.3, HBA 8, HBD 2, PSA 99.42, QED 0.23
Compound (SMILES): CC(C)=CCN(C(=O)CCN1CCN(C(=O)c2ccco2)CC1)c1ccc2c(C)cc(=O)oc2c1
InChIKey: AEJVOPQJFPLNTR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of N-terminal Met/His6-tagged recombinant human ALDH1A1 (Ser2-Ser501 residues) expressed in Escherichia coli cells using propionaldehyde as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 477.56, ALogP 3.84, HBA 6, HBD 0, PSA 87.21, QED 0.38
Compound (SMILES): Cn1nc(-c2ccc(C#N)cc2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: SIGBFBLZOACFSQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) using methylated H3 peptide as substrate by chemiluminescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 294.27, ALogP -0.09, HBA 8, HBD 0, PSA 106.46, QED 0.62
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCS(=O)(=O)CC4)cc3)c2C)cc(OC)c1OC
InChIKey: PRJLJTMHMXWVRQ-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 468.58, ALogP 3.98, HBA 7, HBD 0, PSA 77.96, QED 0.54
Compound (SMILES): CCNC(=O)c1cc(C(=O)NC)c2c(c1)[C@H](c1ccccc1)[C@@H](C)O2
InChIKey: HHGCONHHUWTGRA-PXAZEXFGSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 338.41, ALogP 2.71, HBA 3, HBD 2, PSA 67.43, QED 0.9
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2-c1nc2ccccc2[nH]1
InChIKey: LPTGEXGHDSZDAQ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and CoQ10 as co-substrate preincubated for 30 mins followed by substrate addition by DCIP coupled microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 315.29, ALogP 1.92, HBA 6, HBD 1, PSA 93.53, QED 0.51
Compound (SMILES): c1ccc(-n2cc(-c3ccncc3)c3ccncc32)cc1
InChIKey: OJNWEVWJYCSDGV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human N-terminal GST-tagged DYRK1A (1 to 763 residues) expressed in Sf21 cells using Ulight-glycogen synthase as substrate incubated for 60 mins by TR-FRET LANCE method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 271.32, ALogP 4.09, HBA 3, HBD 0, PSA 30.71, QED 0.55
Compound (SMILES): CCCN(C)c1cc(-c2ccncc2)c(-c2ccccc2)nn1
InChIKey: QAUNWGSLEITSMR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 304.4, ALogP 4.05, HBA 4, HBD 0, PSA 41.91, QED 0.71
Compound (SMILES): O=C(O)CCCCCC(=O)N1CCc2c(n(Cc3ccccc3)c3ncccc23)C1
InChIKey: LXSSTTKJIZDMBP-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human ATX assessed as reduction in choline release using LPC(16:0) as substrate incubated for 15 hrs
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 405.5, ALogP 4, HBA 4, HBD 1, PSA 75.43, QED 0.57
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3CC(=O)Nc2ccc(C)cc2)cc(OC)c1OC
InChIKey: BZSNUGWDIOXXKE-DKUWSORSSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of CXCL16-induced beta-arrestin recruitment by DiscoveRx cell based assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 481.59, ALogP 3.77, HBA 6, HBD 2, PSA 89.13, QED 0.6
Compound (SMILES): CP(C)(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccccc3)c12
InChIKey: XBYMHZZGKHOLLV-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED ( 1 to 441 residues) (unknown origin) pre-incubated for 15 mins before biotin-H3K27me3 (19 to 33 residues) addition and further incubated for 30 mins by AlphaScreen.based EED-H3K27me3 peptide competition binding assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 436.43, ALogP 4.33, HBA 6, HBD 1, PSA 68.52, QED 0.47
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(NC(=O)c4cccs4)c3)cc1CC2
InChIKey: ZTHHPUKKLZGEGN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged p38alpha MAPK expressed in baculovirus infected Sf9 insect cells using p38 peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-glo assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 598.7, ALogP 5.27, HBA 7, HBD 3, PSA 99.77, QED 0.26
Compound (SMILES): CC(C)=CCCC1=CC[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)[C@H](c2ccccc2)C1
InChIKey: PPPBWPZMOZTBJL-RPWUZVMVSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xL (unknown origin)/Bak interaction preincubated for 5 mins followed by fluorescein-labeled peptide addition and measured after 10 mins by fluorescein-labeled peptide displacement based fluorescence polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 403.52, ALogP 6.19, HBA 2, HBD 2, PSA 66.4, QED 0.54
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4)cc2Cl)CC1
InChIKey: UCCLBRNAFHYRGL-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of tracer 236 binding to recombinant human GST-tagged TNK2 catalytic domain (110 to 476 residues) expressed in baculovirus expression system incubated for 60 mins by Lanthascreen assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 449.95, ALogP 3.96, HBA 7, HBD 2, PSA 76.63, QED 0.63
Compound (SMILES): C[C@H](C(=O)Nc1ccc(F)cc1)C12CC(NC(=O)c3ccc(F)c(Cl)c3)(C1)C2
InChIKey: QRTDJSSUMTUYJH-BQXHSLBWSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells using L-tryptophan as substrate incubated for 48 hrs by fluorescence assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 404.84, ALogP 4.55, HBA 2, HBD 2, PSA 58.2, QED 0.77
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc3c(c2)OCO3)CC1
InChIKey: JCIRPZOCWWVWDA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human TRPV1 expressed in CHOK1 cells by FLIPR assay
Measurement: Ki = 43.8 nM (pChEMBL 7.360000133514404)
Descriptors: MW 449.47, ALogP 4.49, HBA 5, HBD 1, PSA 63.69, QED 0.73
Compound (SMILES): Cc1sc2ncnc(SCC(=O)N3CNC(=O)C3)c2c1Cl
InChIKey: OESCKBXRWMJEDR-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human His6-tagged NOTUM (81 to 451 residues) Cys330Ser mutant transfected in HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 342.83, ALogP 1.66, HBA 6, HBD 1, PSA 75.19, QED 0.68
Compound (SMILES): Cn1nccc1[C@H]1CCC[C@@H]1Oc1ccc(S(=O)(=O)Nc2ccncn2)c(F)c1F
InChIKey: WMJRYBDMGFCCAB-OCCSQVGLSA-N
Target: Sodium channel protein type 1 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human NaV1.1/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.46, ALogP 3, HBA 7, HBD 1, PSA 99, QED 0.64
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\NC(=S)Nc1ccccc1C
InChIKey: ZTHJVUBSPXQUIF-FIHZECKFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: IC50 = 4154.2 nM (pChEMBL 5.380000114440918)
Descriptors: MW 509.76, ALogP 7, HBA 4, HBD 2, PSA 62.72, QED 0.26
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)/C=C/c3ccc(Oc4ccc(-c5cccnc5)cc4)nc3)cc1)CC2
InChIKey: LSHYTROHYLREBD-VIZOYTHASA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of Pgp-mediated DOX resistance in human SW620/AD300 cells assessed as potentiation of DOX-induced cytotoxicity by measuring DOX IC50 at 1 uM incubated for 48 hrs by SRB assay (Rvb = 33.39 +/- 7.08 uM)
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 612.73, ALogP 7.21, HBA 7, HBD 1, PSA 85.81, QED 0.16
Compound (SMILES): Cc1ccc(-c2ncnc(Nc3ccc4ncoc4c3)c2O)cc1
InChIKey: ZTMRGLGHRWHSBX-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of activated factor IX (unknown origin) using CH3SO2-D-CHG-Gly-Arg-pNA:AcOH as substrate by fluorescence based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 318.34, ALogP 4.04, HBA 6, HBD 2, PSA 84.07, QED 0.59
Compound (SMILES): COc1ccc(C2(C34CC5CC(O)(CC(F)(C5)C3)C4)N=C(N)N(C)C2=O)cc1
InChIKey: ZTMMGDFSHICYDN-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant Avi-tagged PRMT5 (2 to 637)/ His-tagged MEP50 (2 to 342) (unknown origin) expressed in baculovirus infected Sf21 cells using biotinylated H4R3 (Me1) peptide as substrate in presence of SAM preincubated for 60 mins followed by substrate addition after 150 mins by biochemical methylation assay
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 387.46, ALogP 2.1, HBA 5, HBD 2, PSA 88.15, QED 0.83
Compound (SMILES): CONC(=O)c1cn(Cc2ccccc2)c2ccccc2c1=O
InChIKey: JOYMDMVYYLTARM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of AKR1B1 in rat lenses
Measurement: IC50 = 12781 nM (pChEMBL 4.889999866485596)
Descriptors: MW 308.34, ALogP 2.34, HBA 4, HBD 1, PSA 60.33, QED 0.75
Compound (SMILES): CNC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(-n2c(C)ccc2CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: KXWJENWKEIMGAX-MVJHLKBCSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST fused human VEGFR2 cytoplasmic domain (790 to 1356 (end) residues) expressed in baculovirus expression system using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 560.7, ALogP 4.83, HBA 6, HBD 3, PSA 81.64, QED 0.28
Compound (SMILES): CCC(=O)Nc1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cn(C)c1=O
InChIKey: XFZJPLQWNGZJLB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as reduction in autophosphorylation at Y223 residue incubated for 1 hr by mesoscale assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 489.58, ALogP 2.87, HBA 7, HBD 2, PSA 109.46, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N3C(=O)CSC3c3ccccc3)s2)cc1
InChIKey: AFUSILWDLGPNPW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type recombinant HIV1 reverse transcriptase p66/p51 using poly(rA)/oligo(dT)16 as template/primer measured after 40 mins by picogreen dye-based spectrofluorometric method
Measurement: IC50 = 30560 nM (pChEMBL 4.510000228881836)
Descriptors: MW 507.64, ALogP 2.69, HBA 9, HBD 2, PSA 135.35, QED 0.37
Compound (SMILES): COc1cc2c(cc1Nc1ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4)cc1)CN(C)CC2
InChIKey: WQEYLJBPHGCVHR-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of tracer 236 binding to recombinant human GST-tagged TNK2 catalytic domain (110 to 476 residues) expressed in baculovirus expression system incubated for 60 mins by Lanthascreen assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 507.6, ALogP 5.29, HBA 8, HBD 3, PSA 94.65, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(Oc2ccc(F)c(Cl)c2)c(CC2CNC2)c1
InChIKey: ZSGMIQCURGKNHT-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Displacement of FITC-labelled probe from human SOS1 catalytic domain (564 to 1049 residues) incubated for 20 mins by fluorescence polarization competition assay
Measurement: Kd = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 370.83, ALogP 2.68, HBA 4, HBD 2, PSA 81.42, QED 0.85
Compound (SMILES): Cc1ccc(NC(=O)c2cc3cccc(O)c3oc2=N)cc1
InChIKey: SKZQOFVKMNLPBF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity at AR in human 22Rv1 cells assessed as reduction in cell number by CCK8 assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 294.31, ALogP 3.18, HBA 4, HBD 3, PSA 86.32, QED 0.68
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3CN(S(=O)(=O)c4ccccc4)C[C@@H]3C(=O)N[C@@H]3CCCNC3)cc2c1
InChIKey: YCZKMQXSVCMJPL-IZIIKQMZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 90 mins in presence of LiCl by HTRF assay
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 509.63, ALogP 1.76, HBA 5, HBD 4, PSA 123.4, QED 0.4
Compound (SMILES): Cc1ccc(-c2ccc3nsc(N4C[C@@H](C)O[C@@H](C)C4)c3n2)cc1
InChIKey: SGHFYEOAYURZAO-OKILXGFUSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of tracer 222 binding to recombinant human GST-tagged GAK (1 to 329 residues) expressed in insect cells incubated for 1 hr by Lanthascreen assay
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 339.46, ALogP 4.28, HBA 5, HBD 0, PSA 38.25, QED 0.7
Compound (SMILES): O=C(N/N=C/C1CCCCC1)c1nc2ccccc2[nH]1
InChIKey: IYIGXTNIYGPJTC-MHWRWJLKSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 270.34, ALogP 2.86, HBA 3, HBD 2, PSA 70.14, QED 0.66
Compound (SMILES): CC(C)C[C@@H](NC1CCOCC1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
InChIKey: AKVSSJSDJAAVMC-PKTZIBPZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a (unknown origin)
Measurement: IC50 = 1349 nM (pChEMBL 5.869999885559082)
Descriptors: MW 467.61, ALogP 2.61, HBA 6, HBD 3, PSA 109.58, QED 0.55
Compound (SMILES): Cn1cc(-c2ncc(NC(=O)[C@H](NCCc3ccc(C#N)cc3)c3ccccc3)cn2)cn1
InChIKey: SHAJSBACPAWTQT-HSZRJFAPSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Binding affinity to recombinant N-terminal His-tagged EP300 HAT domain (unknown origin) (1287 to 1666 residues) expressed in Escherichia coli incubated for 30 mins followed by H3(1 to 21) addition and measured after 1 hr by scintillation proximity assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 437.51, ALogP 3.26, HBA 7, HBD 2, PSA 108.52, QED 0.44
Compound (SMILES): O=c1n(Cc2cc3cnccc3n2CCCCF)c2cnccc2n1C1CC1
InChIKey: UHCLWDTUJJRZCA-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of GFP-fused RSV 224 fusion protein infected in human HeLa cells assessed as reduction in viral replication after 3 days by laser microscopic analysis
Measurement: EC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 379.44, ALogP 3.68, HBA 6, HBD 0, PSA 57.64, QED 0.46
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccc(-c3ccccc3C#N)cc2)cc1)C(=O)O
InChIKey: IQIYHXJRQYEGRN-VWLOTQADSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 472.54, ALogP 5.32, HBA 5, HBD 2, PSA 108.65, QED 0.46
Compound (SMILES): CCCSc1nc(=O)cc(O)n1-c1ccccc1C
InChIKey: WDNOESDGUVELRQ-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 276.36, ALogP 2.75, HBA 5, HBD 1, PSA 55.12, QED 0.69
Compound (SMILES): CC(C)C[C@@H](NC1CCC(F)(F)CC1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
InChIKey: PFQAPMQWNKBPIC-PKTZIBPZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a (unknown origin)
Measurement: IC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 501.62, ALogP 4.01, HBA 5, HBD 3, PSA 100.35, QED 0.51
Compound (SMILES): Cn1nnc2ccc(C(=O)NC3CN(c4ncc(F)cc4Cl)C3)c(N)c21
InChIKey: YDWRVJXVRKMEQV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 3602 nM (pChEMBL 5.440000057220459)
Descriptors: MW 375.8, ALogP 1.36, HBA 7, HBD 2, PSA 101.96, QED 0.67
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@H]3C[C@H]4C[C@@H]3C[C@H]4CC#N)c12
InChIKey: KGKZRAAHCZTDQA-WYUUTHIRSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-tagged human JAK1 catalytic domain (850 to 1154 residues) incubated for 40 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 282.35, ALogP 2.6, HBA 3, HBD 2, PSA 85.33, QED 0.89
Compound (SMILES): CCC[C@]1(O)C[C@H]2[C@@H]3CC[C@H]([C@H](C)CC#N)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: DZTJDDULZYIVGC-LTSQYKSLSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human GPBAR1 receptor expressed in HEK293T cells after 18 hrs by cAMP response element driven renilla-luciferase dual reporter gene assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 401.64, ALogP 5.7, HBA 3, HBD 2, PSA 64.25, QED 0.64
Compound (SMILES): Cc1cccc(Nc2ccccc2COCc2cc3cc(Cl)ccc3n2S(C)(=O)=O)c1C
InChIKey: XRIHAKQYWBRZAG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B expressed in baculovirus infected Sf9 cells using [3H] cAMP as substrate after 30 min by scintillation proximity assay
Measurement: IC50 = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 469.01, ALogP 6.18, HBA 5, HBD 1, PSA 60.33, QED 0.35
Compound (SMILES): CCN1CCN(Cc2cc(Cl)c(OCc3cccc(-c4ccc5c(c4)OCCO5)c3C)cc2OCc2cccc(C#N)c2)CC1
InChIKey: MYQDOJSIICMWNI-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 = 710.5 nM (pChEMBL 6.150000095367432)
Descriptors: MW 624.18, ALogP 7.25, HBA 7, HBD 0, PSA 67.19, QED 0.18
Compound (SMILES): CC(C)(Oc1ccc(CCOc2ccc(NC(=O)c3ccccc3)cc2)cc1)C(=O)Nc1ccccc1
InChIKey: BMLOPJYGLSCLGH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at GAL4-tagged human PPARalpha LBD expressed in human HepG2 cells assessed as inhibition of Wy14,643-induced receptor transactivation incubated for 20 to 22 hrs by luciferase reporter gene assay
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 494.59, ALogP 6.36, HBA 4, HBD 2, PSA 76.66, QED 0.27
Compound (SMILES): Nc1nc(-c2ccc(NC(=O)CCN3CCOCC3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: OIBZQPIUCJMUGP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human A1 receptor expressed in CHO cells
Measurement: Ki = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 459.51, ALogP 1.79, HBA 9, HBD 2, PSA 119.78, QED 0.45
Compound (SMILES): COc1ccc(CC(=O)Nc2ncc(-c3ccc(OCCCCN4CCCC4)cc3)s2)cc1OC
InChIKey: FTIIXIHLGZZUFN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P32750
Assay: Inhibition of dog serum BChE using butrylthiocholine iodide as substrate by spectrophotometry based Ellman's method
Measurement: IC50 = 10230 nM (pChEMBL 4.989999771118164)
Descriptors: MW 495.65, ALogP 5.26, HBA 7, HBD 1, PSA 72.92, QED 0.35
Compound (SMILES): CCn1c2c(c3c(O)cc(O)cc31)CCn1c-2nc2ccccc2c1=O
InChIKey: PEOURXOWOCNGBR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A (unknown origin)
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 347.37, ALogP 3.01, HBA 6, HBD 2, PSA 80.28, QED 0.55
Compound (SMILES): O=C(Nc1cccc(Cl)c1)C1CCN(C(=O)c2ccccc2O)CC1
InChIKey: WUPVTYOTBDRSSW-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL pre-incubated for 5 mins before MAGL substrate addition and further incubated for 10 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.83, ALogP 3.54, HBA 3, HBD 2, PSA 69.64, QED 0.88
Compound (SMILES): O=C(C1CCS(=O)(=O)CC1)N1CCC(c2ccc(OCc3ccccc3)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIKey: GHRPDEFVTTUXKB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at GAL-4 fused RORgammat (unknown origin) expressed in Jurkat cells by luciferase reporter gene assay
Measurement: EC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 571.69, ALogP 4.13, HBA 6, HBD 0, PSA 97.82, QED 0.4
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)B(O)OC4)ncc2C(F)(F)F)c1
InChIKey: IACRSHDPMMMKDK-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human N-terminal GST-tagged TYK2 (871 to 1187 residues) expressed in baculovirus expression system using Ulight-Poly GT as substrate incubated for 2 hrs by Lanthascreen TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 455.21
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2-c1ccc(-c2ccccc2O)cc1
InChIKey: LBAIDSFLTPDSET-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and CoQ10 as co-substrate preincubated for 30 mins followed by substrate addition by DCIP coupled microplate reader assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 367.36, ALogP 3.42, HBA 6, HBD 1, PSA 85.08, QED 0.52
Compound (SMILES): O=C(c1ncnc2[nH]ccc12)C1CCCCC1
InChIKey: LXLUYBJECKDFAP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (780 to end residues) expressed in baculovirus infected Sf9 cells using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 229.28, ALogP 2.72, HBA 3, HBD 1, PSA 58.64, QED 0.81
Compound (SMILES): Nc1nc(N2CCC(N3Cc4cnccc4OC[C@@H]3Cc3ccc(Cl)cc3)CC2)n[nH]1
InChIKey: OGDIGXJUZFGWNW-IBGZPJMESA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of full length recombinant C-terminal His-tagged human acidic mammalian chitinase expressed in CHOK1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N-diacetylchitobioside hydrate as substrate incubated for 60 mins under shaking condition by microplate fluorometry analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 439.95, ALogP 2.91, HBA 7, HBD 2, PSA 96.19, QED 0.64
Compound (SMILES): C[C@@H]1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)CN1C(c1ccc(F)cc1)c1ccccc1F
InChIKey: QBLJMEHOKNLCLR-VQSPDULUSA-N
Target: Diacylglycerol kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P23743
Assay: Inhibition of full-length C-terminal His6 tagged TVMV-pFBgate fused human DGKalpha expressed in baculovirus infected Sf9 insect cells using liposome as substrate preincubated for 10 mins followed by compound addition and measured after 1 hr in presence of ATP by LIPGLO luminescence based assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 499.57, ALogP 4.77, HBA 6, HBD 0, PSA 65.16, QED 0.4
Compound (SMILES): CCN(CC)C(=O)c1nc(-c2nnc(C(C)(C)O)o2)sc1-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(Cl)c1Cl
InChIKey: TZBMJMWWRPOUKP-JTQLQIEISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to RORgammat (unknown origin) assessed as dissociation constant by thermal shift binding assay
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 630.5, ALogP 5.11, HBA 9, HBD 2, PSA 138.52, QED 0.33
Compound (SMILES): COC(=O)C1=Cc2cc(OC)ccc2OC(=O)C1
InChIKey: AOGASQZTIZEMJW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibitory constant incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 248.23, ALogP 1.56, HBA 5, HBD 0, PSA 61.83, QED 0.59
Compound (SMILES): C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N
InChIKey: IYDWXYZUEBUWCQ-ZEQRLZLVSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in ERK phosphorylation incubated for 3 hrs by in-cell western method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 586.14, ALogP 4.44, HBA 8, HBD 0, PSA 88.83, QED 0.38
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2ccc3nc(-c4ccccc4C)cn3c2)cc1
InChIKey: USDKLHRYDKHBAQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin)
Measurement: EC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 424.5, ALogP 5.47, HBA 4, HBD 1, PSA 63.83, QED 0.4
Compound (SMILES): O=C(NO)c1ccc(NC(=O)C2(c3ccc(-c4ccc5[nH]ccc5c4)cc3)CCCC2)cc1
InChIKey: FPCWVCJWBGYLMA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 439.52, ALogP 5.4, HBA 3, HBD 4, PSA 94.22, QED 0.25
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: RUBYHLPRZRMTJO-FLVSMNSFSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of recombinant CDK12/Cyclin K (unknown origin) expresssed in baculovirus infected insect cells using peptide substrate incubated for 30 mins in presence of [32P]gamma-ATP by scintillation counter method
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 558.09, ALogP 5.05, HBA 6, HBD 3, PSA 106.25, QED 0.26