lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCC1CCCCC1)Nc1nn2cccnc2c1-c1ccccc1
InChIKey: AZWROVVCAPQGTH-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Agonist activity at human KCNQ2/3 expressed in HEK293 cells by FLIPR based thallium influx assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 348.45, ALogP 4.7, HBA 4, HBD 1, PSA 59.29, QED 0.73
Compound (SMILES): CC1(C)CCN1Cc1cccc(F)c1CNc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl
InChIKey: RGBIVRJIERNIRK-UHFFFAOYSA-N
Target: SCN8A/SCN1B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of recombinant human full length Nav1.6 co-expressed with human SCN1B in HEK293 cells measured after 20 mins at -45 mV holding potential by whole cell patch clamp assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 513.04, ALogP 5.47, HBA 6, HBD 2, PSA 74.33, QED 0.42
Compound (SMILES): CC1(C)C2CC[C@@H](CNC(=O)c3cc4c5cccnc5cc(-c5ccc(Cl)cc5Cl)n4n3)C1C2
InChIKey: MCHXVBOKNYSQML-SHPPYHEDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in CHO cell membrane after 60 mins by scintillation counting method
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 493.44, ALogP 6.66, HBA 4, HBD 1, PSA 59.29, QED 0.35
Compound (SMILES): Cc1cc(F)ccc1Nc1ncc(C(F)(F)F)c(N2Cc3cccc(N(C)S(C)(=O)=O)c3C2)n1
InChIKey: CCGAPPYVSYDNEY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of N-terminal His-tagged recombinant human AXL (473 to end amino acids) expressed by baculovirus in Sf9 cells using axltide substrate and ATP by ADP-Glo luminescence assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 495.5, ALogP 4.6, HBA 6, HBD 1, PSA 78.43, QED 0.52
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N4CCN(c5ccc(-c6ccccc6)cc5)CC4)ccnc32)[C@H](O)[C@@H]1O
InChIKey: DRLVJDNXCJCBHW-LYPBTDJXSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WID5
Assay: Inhibition of wild-type N-terminal TEV cleavage site-fused/His-tagged Mycobacterium tuberculosis H37Rv adenosine kinase expressed in Escherichia coli BL21 (DE3) using adenosine as substrate in presence of ATP and PEP by pyruvate kinase-lactate dehydrogenase coupled UV-vis spectrophotometric method
Measurement: Ki = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 487.56, ALogP 2.04, HBA 9, HBD 3, PSA 107.11, QED 0.39
Compound (SMILES): Oc1ccc(Cn2c(-c3cscn3)nc3ccccc32)c2cccnc12
InChIKey: NTOUCWZDJVFSIO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotin labelled NeC: SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by alpha screen assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 358.43, ALogP 4.46, HBA 6, HBD 1, PSA 63.83, QED 0.52
Compound (SMILES): CC(C)(C)c1cc(C(SC2CCCCC2)c2ccccn2)cc(C(C)(C)C)c1O
InChIKey: DPNNYJZVJOLUOG-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of N-terminal 6-His-tagged IDH1 R132H mutant (unknown origin) expressed in Escherichia coli BL21 cells using alpha-KG as substrate in presence of NADPH incubated for 40 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 411.66, ALogP 7.54, HBA 3, HBD 1, PSA 33.12, QED 0.56
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)P(=O)(O)C[C@@H](CCc1ccccc1)C(=O)O
InChIKey: SWCXKKFWJSJSJZ-OIISXLGYSA-N
Target: Carboxypeptidase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P48052
Assay: Inhibition of human CPA2 using AAFP as substrate preincubated for 45 mins to 2 hrs measured at 30 sec intervals for 15 mins by UV/vis-spectrophotometry
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 456.43, ALogP 1.42, HBA 5, HBD 5, PSA 170.1, QED 0.28
Compound (SMILES): O=c1c2cc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)ccc2nc2n1CCc1c-2[nH]c2ccccc12
InChIKey: BBRZYCJZLDRBRK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 = 34560 nM (pChEMBL 4.460000038146973)
Descriptors: MW 526.5, ALogP 4.8, HBA 6, HBD 2, PSA 106.08, QED 0.35
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)C1(C)CC2c3ccccc3C1c1cc(Cl)ccc12
InChIKey: NSZAGJSYVKKYOE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Positive allosteric modulation of rat D1R expressed in HEK cells assessed as increase in dopamine-induced cAMP accumulation relative to control
Measurement: EC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 422.36, ALogP 6.93, HBA 1, HBD 1, PSA 29.1, QED 0.48
Compound (SMILES): Cn1cc(-c2ccc3nc(C(=O)N[C@@H]4CCN(C#N)C4)[nH]c3c2)cn1
InChIKey: NEVLACXPVWNAEX-CYBMUJFWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 335.37, ALogP 1.25, HBA 6, HBD 2, PSA 102.63, QED 0.7
Compound (SMILES): COc1cc(CNC(=O)c2csc(CCNCc3nc4ccccc4[nH]3)n2)ccn1
InChIKey: DFIYMAHEPMDLLK-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 1756 nM (pChEMBL 5.75)
Descriptors: MW 422.51, ALogP 2.69, HBA 7, HBD 3, PSA 104.82, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCc3c(sc4ncnc(Nc5ccc(Cl)cc5)c34)C2)cc1
InChIKey: GQIDFOPDIZBPEJ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human MNK1 using CREBtide substrate by gamma-[32P]-ATP competitive inhibition assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 487.01, ALogP 4.84, HBA 7, HBD 1, PSA 84.42, QED 0.43
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(F)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: MLXUDJPUEMLBKJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged human EGFR T790M/L858R double mutant cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using Poly G:T (4:1) as substrate after 30 mins by Z-LYTE assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 585.71, ALogP 4.42, HBA 10, HBD 3, PSA 128.79, QED 0.25
Compound (SMILES): CN(CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CCCCCCNCC(=O)N1c2ncccc2NC(=O)c2cccnc21
InChIKey: CJRUIOCIHPGNQL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO-K1 cells after 3 hrs by beta counting method
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1125.39
Compound (SMILES): Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc1cc2nc(-c3ccccc3)cn2cc1Br
InChIKey: MCGIHYSYYIIMOP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 479.34, ALogP 3.6, HBA 6, HBD 1, PSA 84.53, QED 0.49
Compound (SMILES): CN1CCN(CCC(=O)N[C@@H](C(=O)N2CCC[C@H]2c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)CCN6CCN(C)CC6)c6ccccc6)s5)cc4)cc3)s2)c2ccccc2)CC1
InChIKey: ZTTUYLDGVOBKBA-MBYRBPTLSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7 replicon cells assessed as reduction in subgenomic viral RNA replication treated for 2 days followed by compound washout and subsequent compound dosing measured after 1 day by SEAP reporter gene assay
Measurement: EC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 1033.38
Compound (SMILES): COc1ccc(/C=N/Nc2nc(C)cs2)cc1Br
InChIKey: SXWWTHZDPHWFLX-MKMNVTDBSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFV1
Assay: Inhibition of Mycobacterium tuberculosis LeuRS expressed in Escherichia coli Rosetta (DE3) cells incubated for 30 mins followed by incubation with ATP, leucine, tRNA, iPPase for 10 mins and measured after 30 mins by BIOMOL Green reagent based plate reader analysis
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 326.22, ALogP 3.67, HBA 5, HBD 1, PSA 46.51, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)CC)[C@@H](C)CC)C1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(N)=O)C1CCCCC1
InChIKey: BKGQECSGIXPHGH-DKTOFBLQSA-N
Target: Growth/differentiation factor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O14793
Assay: Inhibition of myostatin (unknown origin) expressed in HEK293 cells incubated for 4 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 2253.82
Compound (SMILES): Cc1cc(NC(=O)C2CC(=O)N(c3ccccc3)C2)cc(C)c1S(N)(=O)=O
InChIKey: XKSNHXULXLMTSO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human CA1 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 387.46, ALogP 1.94, HBA 4, HBD 2, PSA 109.57, QED 0.84
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3scnc3c2)CC1
InChIKey: SZTHJRLWJXYLME-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in dihydrofolate reductase deficient CHO-K1 cell membrane incubated for 2 hrs by MicroBeta Trilux scintillation counting method
Measurement: Ki = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 397.54, ALogP 4.29, HBA 6, HBD 0, PSA 37.83, QED 0.53
Compound (SMILES): COc1ccc(CN2CCc3c(c(C(=O)NCc4cccc5ccccc45)nn3CCO)C2)c2ccccc12
InChIKey: QZYPMZPLJIXLQM-UHFFFAOYSA-N
Target: Peroxisomal membrane protein PEX14 (SINGLE PROTEIN), Homo sapiens
UniProt: O75381
Assay: Inhibition of biotinylated PEX5-derived ALSENWAQEFLA binding to human N-terminal His-tagged PEX14 (21 to 84 residues) expressed in Escherichia coli BL21 by Alphascreen assay
Measurement: EC50 = 39700 nM (pChEMBL 4.400000095367432)
Descriptors: MW 520.63, ALogP 4.68, HBA 6, HBD 2, PSA 79.62, QED 0.31
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCCNC(=N)N)NC1=O
InChIKey: FBNHDCVDNRWGTR-FOSZCHGASA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 2886.52
Compound (SMILES): CCCCCCN(Cc1ccccc1)Cc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1
InChIKey: PCVHPNWKBHKTKP-UHFFFAOYSA-N
Target: tRNA (guanine-N(1)-)-methyltransferase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HXQ1
Assay: Inhibition of Pseudomonas aeruginosa tRNA (guanine(37)-N1)-methyltransferase (Leu5 to Asp25 residues) expressed in Escherichia coli BL21 (DE3) Rosetta T1R cells assessed as reduction in S-adenosyl-L-homocysteine production preincubated for 15 mins followed by 1.5 uM of tRNALeu(CAG) substrate and SAM addition and measured after 45 mins by MTase-Glo assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 488.66, ALogP 5.5, HBA 5, HBD 2, PSA 78.09, QED 0.26
Compound (SMILES): COc1ccc(Cl)cc1COc1ccccc1C(=O)Nc1cccnc1
InChIKey: AINIKHSUJGKEJE-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of SMS2 (unknown origin) over-expressed in H5 insect cell lysate using C6-NBD-Ceramide and DMPC as substrates preincubated for 30 mins followed by substrate addition and measured after 2 hrs by TLC or HPLC method
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 368.82, ALogP 4.57, HBA 4, HBD 1, PSA 60.45, QED 0.69
Compound (SMILES): COc1cccc(C(C)(O)C#Cc2cccc(-c3c[nH]c4cnc(N)nc34)c2)n1
InChIKey: FLMKCGWTSGSXGU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant human N-terminal GST-tagged NIK (318 to 947 residues) expressed in baculovirus infected Sf9 cells using ultrapure ATP as substrate measured after 1 hr by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.43, ALogP 2.87, HBA 6, HBD 3, PSA 109.94, QED 0.47
Compound (SMILES): C=C1[C@H](O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@](C)(O)C[C@]2(O)[C@H](OC(C)=O)[C@@H](C)/C=C/C(C)(C)C(=O)[C@H](OC(C)=O)[C@H]1OC(=O)c1ccccc1
InChIKey: BIKKDGDHWIBYDW-XRAUQELJSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in doxorubicin-resistant human MCF7/ADR cells assessed as reversal of doxorubicin resistance by measuring doxorubicin IC50 incubated for 48 hrs by MTT assay (Rvb = doxorubicin alone = 64.8 +/- 2.1 uM)
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 692.76, ALogP 3.52, HBA 12, HBD 3, PSA 182.96, QED 0.23
Compound (SMILES): O=C1COc2ccc(N3C[C@H](CCCN[C@@H]4Cn5c(=O)ccc6ccc(F)c4c65)OC3=O)nc2N1
InChIKey: GIYAXUINNMNECB-GOEBONIOSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 479.47, ALogP 2.32, HBA 8, HBD 2, PSA 114.79, QED 0.52
Compound (SMILES): C#CCN(Cc1ccc(F)cc1)c1ccc(NC(=O)OCC)c(NC(=O)OCC)c1
InChIKey: IXCVFHVYOARRRS-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56696
Assay: Activation of human homomeric KCNQ4 expressed in CHOK1 cells at -10 mV by whole cell patch clamp assay
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 413.45, ALogP 4.6, HBA 5, HBD 2, PSA 79.9, QED 0.62
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C
InChIKey: HQZVPQNYWIECAM-IUCUGWOGSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 4795 nM (pChEMBL 5.320000171661377)
Descriptors: MW 1324.51
Compound (SMILES): CCOc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: SYXYKIPMWMDVOM-YKQWKKEUSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human full length SGLT2 expressed in NIH3T3 cells measured after 1 hr in presence of [14C]-methyl-alpha -D-glucopyranoside by scintillation counter method
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 386.44, ALogP 1.86, HBA 6, HBD 3, PSA 88.38, QED 0.74
Compound (SMILES): CC(=O)O[C@H]1C[C@@H](C)C2=C3C[C@H](O)[C@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]4(C)[C@@]3(C)C[C@@H]2O[C@H]1C(C)(C)O
InChIKey: QJQGTCCCAJRIPR-XKFNBYHKSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of FXR (unknown origin) transfected in HepG2 cells co-expressing pBSEP/pGL4.74 incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 20150 nM (pChEMBL 4.699999809265137)
Descriptors: MW 530.75, ALogP 5.38, HBA 6, HBD 2, PSA 93.06, QED 0.37
Compound (SMILES): C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(=O)CNC)[C@@]2(C)NC=O)[C@@H]1/C=C/C1=CCOC1=O
InChIKey: CHUAIPTZSUPURX-WAMWYBIVSA-N
Target: Hexokinase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52789
Assay: Inhibition of recombinant human HK2 expressed in Escherichia coli BL21(DE3) using glucose as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by G6PDH/NADP coupled assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 416.52, ALogP 2.04, HBA 6, HBD 2, PSA 93.73, QED 0.37
Compound (SMILES): CC(C)(C)c1nc(-c2cccc(Cl)c2)c(CNC(=O)Nc2ccc(CO)c(F)c2)s1
InChIKey: HKMPJRGWSUCANB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]-RTX from human TRPV1 expressed in CHO cells incubated for 60 mins by radioligand competition assay based scintillation counting method
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 447.96, ALogP 5.71, HBA 4, HBD 3, PSA 74.25, QED 0.47
Compound (SMILES): C/C=C/C(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](CO)c4ccccc4)c23)c1
InChIKey: CBCRSGGZQNTNEU-ILXDMJNLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged human EGFR kinase domain I858R/T790M mutant (696 to 1022 residues) using EGFR L858R/T790M substrate peptide incubated for 120 mins by kinase-Glo plus luminescent kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.56, ALogP 6.22, HBA 6, HBD 3, PSA 100.28, QED 0.22
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: FBNHDCVDNRWGTR-VFZHCUGZSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 2886.52
Compound (SMILES): COc1cc(N2CCC(C(Cn3nc(C(F)(F)F)c(Cl)c3C)NC(C)=O)CC2)c(Cl)cc1Cl
InChIKey: UCJGEKKEDFTOHI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of human [125I]-MIP-1alpha from CCR1 in human THP-1 cells incubated for 30 mins by radioligand binding assay
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 527.8, ALogP 5.6, HBA 5, HBD 1, PSA 59.39, QED 0.53
Compound (SMILES): O=S(=O)(c1ccncc1)c1ccc(N2CC(CN3CCC(C4(C5CCCC5)CN(Cc5ccncc5)Cc5ccccc54)CC3)C2)cc1
InChIKey: JWEDAQZBBWRXDT-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 661.92, ALogP 6.6, HBA 7, HBD 0, PSA 69.64, QED 0.2
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: KOMAMIRDJIDRCI-DTPMAFLSSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 3672.2
Compound (SMILES): N#Cc1c(NC2CCCC2)nc(SCCO)c(C#N)c1-c1ccco1
InChIKey: LRKKGLJARNJWEK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human A2B expressed in CHO cells assessed as stimulation of cAMP production by alphascreen assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 354.44, ALogP 3.52, HBA 7, HBD 2, PSA 105.87, QED 0.76
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)[C@H]2C[C@@H]2c2ccccc2)CC1
InChIKey: VZSVJVAQPBGLNI-MOPGFXCFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human C4-2-PSA-rl cells incubated for 24 hrs in presence of androgen R1881 by dual-glo luciferase reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 320.44, ALogP 3.45, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3)c2cc1OCCCN1CCOCC1
InChIKey: VSKQQUAAWOVMOQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using poly[Glu:Tyr] (4:1) as substrate measured after 20 mins in presence of [gamma33P]ATP by filter-binding assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 463.37, ALogP 4.79, HBA 7, HBD 1, PSA 68.74, QED 0.48
Compound (SMILES): Cn1c(-c2ccccc2)cc(=O)c2c1CCN(C(=O)c1ccc(C(=O)O)cc1)C2
InChIKey: QFRPXQHDCFVBAL-UHFFFAOYSA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Inhibition of recombinant MTHFD2 (unknown origin) assessed as reduction in methenyl-THF formation using tetrahydrofolate, NAD and formaldehyde incubated for 30 mins by NAD-dependent dehydrogenase assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 388.42, ALogP 2.95, HBA 4, HBD 1, PSA 79.61, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)NN(Cc2ccccc2)c2ccc(F)cc2)CC1
InChIKey: DHOLLIZICIPGNS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] Spiperone from human D2L receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 505.64, ALogP 4.66, HBA 5, HBD 2, PSA 60.08, QED 0.29
Compound (SMILES): O=c1cc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: YNCOOFKWZGAQLG-QCNRFFRDSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as substrate measured after 25 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 401.2, ALogP -1.49, HBA 9, HBD 6, PSA 195.98, QED 0.3
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: XPJDSQPFRMFYTC-UIZXRRGFSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2586.03
Compound (SMILES): COc1ccc(Nc2nc(-c3ccc[nH]3)nc3ccccc23)cc1
InChIKey: YJHNRAMBIDBLJQ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of GFP-fused human ABCG2 expressed in MDCK2 cells assessed as Hoechst 33342 accumulation preincubated for 30 mins followed by Hoechst 33342 addition by fluorescence assay
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 316.36, ALogP 4.38, HBA 4, HBD 2, PSA 62.83, QED 0.59
Compound (SMILES): O=C1CC(O)(C(F)(F)F)c2c(C3CCN(c4nnc(C(F)(F)F)s4)CC3)n[nH]c2N1
InChIKey: AFMRJZQXYRRCJC-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 456.37, ALogP 2.76, HBA 7, HBD 3, PSA 107.03, QED 0.6
Compound (SMILES): Cc1cc(Cl)ccc1OCC(=O)N/N=C/c1ccccc1C(F)(F)F
InChIKey: NTVFFXVWKJPSMH-LSFURLLWSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of YFP-fused ANO1 (unknown origin) expressed in FRT cells after 20 mins by fluorescence quenching method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 370.76, ALogP 4.2, HBA 3, HBD 1, PSA 50.69, QED 0.63
Compound (SMILES): Nc1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)CO)CC4)cn1
InChIKey: VVUOUIPXYFIWLE-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human CGAS after 7 hrs by RF-MS analysis
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 391.26, ALogP 3, HBA 4, HBD 3, PSA 95.24, QED 0.63
Compound (SMILES): O=C(Nc1ccc2ccccc2n1)c1cc2cccc(-c3ccncc3)c2s1
InChIKey: CHAFWVPNXVPKPX-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human MOLT4 cell-derived PDE10A using [3H]cAMP as substrate measured after 2 hrs in presence of rolipram/milrinone by topcount method
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 381.46, ALogP 5.76, HBA 4, HBD 1, PSA 54.88, QED 0.43
Compound (SMILES): Cc1ccccc1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(OC2CN(CCCF)C2)cc1
InChIKey: IDVXSRPEUSTBBB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of ERalpha in human MCF7:WS8 cells assessed as increase in degradation of ERalpha incubated for 24 hrs by In-Cell Western assay
Measurement: IC50 = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 491.58, ALogP 6.36, HBA 6, HBD 1, PSA 59, QED 0.28
Compound (SMILES): CC1CCCCN1c1cc(-c2ccncc2)nc2cnccc12
InChIKey: KZBGPTSSLSDKMH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 1 hr in presence of Fluo-SGKtide substrate by fluorescence detection based biochemical caliper assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 304.4, ALogP 4.07, HBA 4, HBD 0, PSA 41.91, QED 0.72
Compound (SMILES): COc1cc(CCn2cnc3sc4c(c3c2=O)CCN(C(=O)CN)C4)cc(OC)c1
InChIKey: COFYQWLFXKOQHH-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X3 receptor expressed in HEK293-Tet-on cells assessed as alpha,beta-methylene-ATP-stimulated Ca2+ influx by Fluo-4 assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 428.51, ALogP 1.56, HBA 8, HBD 1, PSA 99.68, QED 0.64
Compound (SMILES): CSc1cccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cccc(C)c4n3)s2)c1
InChIKey: CANDWKSDDWMVDS-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 6706 nM (pChEMBL 5.170000076293945)
Descriptors: MW 470.61, ALogP 4.51, HBA 9, HBD 2, PSA 101.28, QED 0.32
Compound (SMILES): Brc1ccc(Cn2c(CN3CCOCC3)nc3ccccc32)cc1
InChIKey: PSNPZEDDIKYVIQ-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of HO-1 in Sprague-Dawley rat spleen microsomes using NADPH as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by GC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.29, ALogP 3.68, HBA 4, HBD 0, PSA 30.29, QED 0.69
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1ccc(Cl)cc1C(=O)O)c(=O)n2C
InChIKey: RYYJZMGNOUXDPE-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 expressed in baculovirus infected Sf9 insect cells using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition measured at 60 secs interval for 20 mins by fluorometic method
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 484.94, ALogP 1.25, HBA 9, HBD 2, PSA 128.38, QED 0.52
Compound (SMILES): O=C(CCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)NCCc1cc2ccccc2[nH]1
InChIKey: IZGHBNGGZIMGSC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured over 2 mins by UV-Vis spectrophotometric analysis based Ellman's method
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 489.06, ALogP 6.58, HBA 3, HBD 3, PSA 69.81, QED 0.22
Compound (SMILES): CO[C@H]1O[C@H](CNS(=O)(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: IQWBBVXNZYXXDX-BNDIWNMDSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of Pseudomonas aeruginosa PAO1 LecB after 6 hrs by fluorescence polarization assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.36, ALogP -1.58, HBA 7, HBD 4, PSA 125.32, QED 0.51
Compound (SMILES): CCSc1ncccc1C(=O)Nc1cnn(Cc2c(C)noc2C)c1
InChIKey: QPTWIKACJBVUGP-UHFFFAOYSA-N
Target: Taste receptor type 2 member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYW2
Assay: Antagonist activity at recombinant human TAS2R8 stably expressed in cells co-expressing Galpha16gust44 assessed as inhibition of andrographolide-induced intracellular calcium level measured for 100 secs by fluo-4 dye based FLIPR assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 357.44, ALogP 3.3, HBA 7, HBD 1, PSA 85.84, QED 0.68
Compound (SMILES): O=C1Nc2ccccc2C1=Cc1ccncc1
InChIKey: YJIPMQPTUPEVAU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 222.25, ALogP 2.57, HBA 2, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): COc1ccccc1-c1cc(N(Cc2ccccc2)Cc2ccccn2)nc(N)n1
InChIKey: PYQASECWXQVLOF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR transfected in HEK cells assessed as increase in intracellular calcium release incubated for 30 mins in presence of PNU-120596 by FRET assay
Measurement: EC50 > 13300 nM (pChEMBL 4.875999927520752)
Descriptors: MW 397.48, ALogP 4.34, HBA 6, HBD 1, PSA 77.16, QED 0.5
Compound (SMILES): CCN1CCN(c2cc(Nc3ncc(-c4ccncc4)s3)ncn2)CC1.Cl
InChIKey: UDXBISGZVDXNFO-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant N-terminal 6x-His-tagged c-KIT (547 to 935 residues)/(694 to 753 residues deletion) (unknown origin) expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr) 4:1 as substrate measured after 150 mins in presence of ATP by ADP-glo reagent based luminescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 367.48, ALogP 2.88, HBA 8, HBD 1, PSA 70.07, QED 0.74
Compound (SMILES): CCCc1ccc(S(=O)(=O)Nc2ccc(Cl)nc2O)cc1
InChIKey: MXRZSJRXWPRJSZ-UHFFFAOYSA-N
Target: Protein S100-A9 (SINGLE PROTEIN), Homo sapiens
UniProt: P06702
Assay: Binding affinity to biotinylated recombinant human S100A9 expressed in Escherichia coli BL21 (DE3)/pET1120 (PLR757 ) assessed as inhibition of S100A9 binding to human IgGiFc tagged recombinant human RAGE incubated for 1 hr by AlphaScreen assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 326.8, ALogP 3.19, HBA 4, HBD 2, PSA 79.29, QED 0.83
Compound (SMILES): C/C1=C\C[C@H](O)[C@@H](C)C[C@H]2OC(=O)[C@@H](C)[C@@H]2CC1
InChIKey: LAOQYXNUSDEVJK-HLSJUQRUSA-N
Target: Taste receptor type 2 member 46 (SINGLE PROTEIN), Homo sapiens
UniProt: P59540
Assay: Antagonist activity at recombinant human N-terminal rat ST3 receptor-fused TAS2R46 expressed in HEK293T cells co-expressing Galpha16gust44 assessed as inhibition of strychnine-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 84900 nM (pChEMBL 4.070000171661377)
Descriptors: MW 252.35, ALogP 2.68, HBA 3, HBD 1, PSA 46.53, QED 0.53
Compound (SMILES): CCCCCCCCn1cc(F)c(=O)n(CCCCCCCC)c1=O
InChIKey: CCQFSYNQZQVVMH-UHFFFAOYSA-N
Target: Sulfide:quinone oxidoreductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6N5
Assay: Inhibition of SQOR (unknown origin) using sodium sulfide, sodium sulfite and coenzyme Q1 by UV absorbance method
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 354.51, ALogP 4.87, HBA 4, HBD 0, PSA 44, QED 0.45
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)Cn1cnc2cncnc21)S(=O)(=O)c1ccc(N)cc1
InChIKey: IDPOIIGXHDZGLG-UKILVPOCSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 551.67, ALogP 1.84, HBA 9, HBD 3, PSA 156.33, QED 0.23
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@](F)(CCc2ccc3c(n2)NCCC3)C1)c1cccc(N2CCOCC2)c1
InChIKey: HKDUWRRLEDNORE-LXFBAYGMSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at integrin alphavbeta1 (unknown origin) expressed in human A549 cells assessed as reduction in cell adhesion to LAP-bi by fluorescent probe BCECF-AM based fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 496.63, ALogP 3.88, HBA 6, HBD 2, PSA 77.93, QED 0.55
Compound (SMILES): CS(=O)(=O)c1ccc(N[C@H](c2ccccn2)c2cccc(Cl)c2F)c(Nc2nccc(C(N)=O)n2)c1
InChIKey: KYDPLBKTMICGNE-QFIPXVFZSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of 0.5 nM DOT1L (2 to 416 residues) (unknown origin) using biotinylated nucleosome as substrate and [3H]SAM as co-factor preincubated for 30 mins followed by substrate and cofactor addition and measured after 90 mins by scintillation proximity assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 526.98, ALogP 4.11, HBA 8, HBD 3, PSA 139.96, QED 0.31
Compound (SMILES): Cc1cc(-c2cncnc2)c(O)c2c1C[C@@H](C)OC2=O
InChIKey: DFRBZNCWKFIDJL-SECBINFHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 270.29, ALogP 2.26, HBA 5, HBD 1, PSA 72.31, QED 0.8
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCNC(=O)COCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(C)=O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O)C(C)C
InChIKey: CNDXVEKQBBJXGY-ALHJKHGRSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 3211.64
Compound (SMILES): CCCCC(C(=O)Nc1ccc(Br)cc1)n1nc(C)cc(Cc2cccc(OC)c2)c1=O
InChIKey: PHRWKNKSKBJPRH-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Biased agonist activity at human FPR1 expressed in FlpIn-CHO cells assessed as stimulation of ERK1/2 phosphorylation measured after 7 mins by Alphascreen assay
Measurement: EC50 = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 498.42, ALogP 5.28, HBA 5, HBD 1, PSA 73.22, QED 0.44
Compound (SMILES): CCOc1cc(C2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(Cc1cccc(Cl)c1)[C@H](CC)C(=O)N2C
InChIKey: DTKNQMRYSGVPEX-RUZDIDTESA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Displacement of kinase tracer 236 from human N-terminal GST-tagged ALK F1174L mutant (1058 to 1620 residues) after 60 mins by LanthaScreen Eu--kinase binding assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 549.12, ALogP 5.84, HBA 7, HBD 1, PSA 73.83, QED 0.38
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(CN2CCOCC2)cc1C
InChIKey: BUZHVVSWMAZQJG-CZNDPXEESA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 770.82, ALogP 4.3, HBA 10, HBD 4, PSA 197.18, QED 0.04
Compound (SMILES): CC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(N)=O)C(C)C)C(C)C
InChIKey: UHMRJMKJMAODIZ-BALHMDOBSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2673.04
Compound (SMILES): Cc1cc(C(F)(F)F)cnc1CC(=O)O
InChIKey: ZXCGQCBRYGELKE-UHFFFAOYSA-N
Target: Cytosolic carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5U5Z8
Assay: Inhibition of AGBL2 (unknown origin) pre-incubated for 30 to 60 mins before substrate addition using tubulin as substrate by FRET assay
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 219.16, ALogP 2.04, HBA 2, HBD 1, PSA 50.19, QED 0.83
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2)c(OC)c1
InChIKey: FBQLJIUGGAQQBU-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 443.51, ALogP 3.69, HBA 7, HBD 2, PSA 104.29, QED 0.47
Compound (SMILES): CC[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2cccc(NCc3ccc(C(=O)NO)cc3)c2c(=O)n1-c1ccccc1
InChIKey: WJZZIPRWQAQGPT-IBGZPJMESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1125 residues) expressed in baculovirus infected insect cells using fluorogenic peptide p53 residues 379-382 (RHKK(Ac)AMC) as substrate measured after 1 to 2 hrs by fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 586.06, ALogP 4.29, HBA 11, HBD 6, PSA 186.1, QED 0.11
Compound (SMILES): CC(Oc1ccc(Oc2ccc(Cl)cc2)cc1)C(=O)Cn1nnc(-c2ccc(C(=O)O)cc2)n1
InChIKey: AWAUPZPXGAJICZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate after 60 mins by fluorescence-based HPLC analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 478.89, ALogP 4.52, HBA 8, HBD 1, PSA 116.43, QED 0.37
Compound (SMILES): CCCCCCCC(O)CC(=O)O
InChIKey: FYSSBMZUBSBFJL-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 measured after 6 hrs by scintillation counting method
Measurement: Ki = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 188.27, ALogP 2.18, HBA 2, HBD 2, PSA 57.53, QED 0.57
Compound (SMILES): COCCn1c(=O)n(CCc2ccccc2)c(=O)c2c(C)c(C(O)c3ccccc3)sc21
InChIKey: ZGGAVASSAAXTFM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2B adenosine receptor expressed in HEK293 cell membranes after 60 mins by radioligand displacement assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 450.56, ALogP 3.5, HBA 7, HBD 1, PSA 73.46, QED 0.45
Compound (SMILES): O=C(CCC1NC(=O)NC1=O)NCCc1c[nH]c2ccccc12
InChIKey: GIYCPAVXJVWHRA-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human N-terminal GST-tagged LSD1 isoform2 (158 to end residues) expressed in Escherichia coli using methylated peptide as substrate preincubated with substrate for 15 mins followed by enzyme addition and measured after 30 mins by amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 314.35, ALogP 0.81, HBA 3, HBD 4, PSA 103.09, QED 0.59
Compound (SMILES): Cc1cccc(Cl)c1C(=O)c1cn(-c2ccc(C(=O)O)cc2F)c2cccc(F)c12
InChIKey: XVKWFFUOMVWOKQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Transactivation of recombinant GAL4-DBD fused RORgammat LBD (unknown origin) expressed in HEK293T cells incubated for 18 to 24 hrs by dual-Glo luciferase assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 425.82, ALogP 5.8, HBA 3, HBD 1, PSA 59.3, QED 0.42
Compound (SMILES): Cc1cc(=O)n2ncc(C#N)c2[nH]1
InChIKey: VPHCXZSGPYIITA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin) using ART(Kme3)QTARKSTGGKAPRKQLA-NovaTagPEG-biotin/1 uM 2-OG as substrate/co-factor by TR-FRET assay
Measurement: IC50 = 649 nM (pChEMBL 6.190000057220459)
Descriptors: MW 174.16, ALogP 0.2, HBA 4, HBD 1, PSA 73.95, QED 0.62
Compound (SMILES): COc1cccc(Nc2ncc3c(n2)-c2cccnc2SC3)c1
InChIKey: PWHVTWWBTYNMCF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human KDR incubated for 1 hr using Tyr1 substrate by fluorimetry based Z'-LYTE-Tyr1 Peptide assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 322.39, ALogP 3.9, HBA 6, HBD 1, PSA 59.93, QED 0.79
Compound (SMILES): C=C1CC[C@@H]2[C@H]([C@@H]3Oc4c(C=O)c(O)c(C=O)c(O)c4[C@H](c4ccccc4)[C@@]3(C)CC[C@H]1O)C2(C)C
InChIKey: ZZCWNNWQDBPQGP-PBGUEDRZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate incubated for 30 mins by ELISA
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 490.6, ALogP 5.39, HBA 6, HBD 3, PSA 104.06, QED 0.39
Compound (SMILES): Nc1ncnc2c(C(=O)Nc3cccc4c3c(Br)nn4Cc3ccccn3)csc12
InChIKey: JQUCADBJPVVWGQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Antagonist activity at recombinant human N-terminal His6-tagged FMS (538 to end residues) expressed in baculovirus infected Sf21 insect cells using IGF-R1tide as substrate in presence of [gamma-33P]-ATP or [gamma-32P]-ATP
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 480.35, ALogP 4.08, HBA 8, HBD 2, PSA 111.61, QED 0.4
Compound (SMILES): Cc1c(-c2c3c(N)n[nH]c(=O)c3nn2-c2ccc(NC(=O)/C=C/CN(C)C)cc2)oc2ccc(Br)cc12
InChIKey: RMPLDNDYWZJAKD-SNAWJCMRSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using poly (Glu, Tyr)4:1 as substrate measured after 60 mins by ELISA
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 562.43, ALogP 4.23, HBA 8, HBD 3, PSA 135.07, QED 0.26
Compound (SMILES): NC(C(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)C(O)(C(F)(F)F)C(F)(F)F
InChIKey: ZHNVPGYPGBIXIY-BPARTEKVSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP assessed as reduction in [3H]CE/HDL transfer incubated for 4 hrs by scintillation proximity assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 665.89, ALogP 5.9, HBA 5, HBD 3, PSA 97.47, QED 0.23
Compound (SMILES): COC[C@@H]1NC(=O)c2cccn2CCCCCCOC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)NC1=O
InChIKey: WKPZBHKCSNXECQ-ZUHGBKBGSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotrypsin-like activity using Suc-Leu-Leu-Val-Tyr-AMC as substrate pretreated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 568.67, ALogP 1.39, HBA 8, HBD 3, PSA 140.29, QED 0.41
Compound (SMILES): COc1cccnc1C1CCN(C2CCCN(c3ccncc3)CC2)CC1
InChIKey: UZQMOVXSJNXSIN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at human Muscarinic acetylcholine receptor M4 expressed in HEK cells co-expressing Glosensor construct assessed as decrease in isoproterenol-induced cAMP accumulation incubated for 7 mins in presence of isoproterenol by Glosensor cAMP reagent/plate reader based luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.51, ALogP 3.72, HBA 5, HBD 0, PSA 41.49, QED 0.82