lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCCCCCCCCCO)[C@@H](O)[C@H]1O
InChIKey: AGMQGLWXNSDCGW-HAXDFEGKSA-N
Target: Medium/long-chain-fatty-acid--CoA/3-oxocholest-4-en-26-oate--CoA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ51
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FACL19 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 530.6, ALogP -0.09, HBA 13, HBD 5, PSA 212.01, QED 0.19
Compound (SMILES): NS(=O)(=O)c1cccc(-c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)c1
InChIKey: YCCFQVBZMCOUJN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped flow CO2 hydrase assay
Measurement: Ki = 5023 nM (pChEMBL 5.300000190734863)
Descriptors: MW 346.32, ALogP 1.96, HBA 7, HBD 1, PSA 142.22, QED 0.56
Compound (SMILES): Cc1ccc([C@@H](C)NC(=O)Cn2nnc3ccccc3c2=O)cc1
InChIKey: AMRDWWMUNNALHK-CYBMUJFWSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 322.37, ALogP 1.98, HBA 5, HBD 1, PSA 76.88, QED 0.8
Compound (SMILES): Cc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCC[C@H]3Oc2ccc(Cl)cc2)ncn1
InChIKey: MJLRPASHEJEXBJ-IMLKGASGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 production
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 465.99, ALogP 4.27, HBA 8, HBD 1, PSA 80.99, QED 0.6
Compound (SMILES): OCCCCCNc1nccc(-c2cnn(-c3ccccc3F)c2)n1
InChIKey: ZPJLOBGDVAGESB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of GST-tagged DYRK1B (unknown origin) incubated for 30 mins using DYRKtide by ADP-Glo assay
Measurement: IC50 = 2005 nM (pChEMBL 5.699999809265137)
Descriptors: MW 341.39, ALogP 3.04, HBA 6, HBD 2, PSA 75.86, QED 0.62
Compound (SMILES): CN1CCN(c2ccc(-c3ccn4c(-c5cccc6ncsc56)cnc4c3)cc2)CC1
InChIKey: DQFRITSUHMXWME-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 425.56, ALogP 5.03, HBA 6, HBD 0, PSA 36.67, QED 0.41
Compound (SMILES): COc1cccc2cc[n+](-c3c(F)cccc3F)cc12.[Br-]
InChIKey: OBJIDGJREFWKOF-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) preincubated for 30 mins followed by substrate addition acetylthiocholineiodide measured after 40 mins by Ellman's method
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 272.27, ALogP 3.4, HBA 1, HBD 0, PSA 13.11, QED 0.65
Compound (SMILES): C[N+]1(Cc2cccc(/N=N/c3cccc(C[N+]4(C)CCCCCC4)c3)c2)CCCCCC1.[I-].[I-]
InChIKey: JGYSASZOQOLOAL-NFOZGECASA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I] alpha bungarotoxin from human neuronal alpha7 nAChR expressed in human SH-SY5Y cell membrane measured after 120 mins by Topcount scintillation counting method
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 434.67, ALogP 7.14, HBA 2, HBD 0, PSA 24.72, QED 0.34
Compound (SMILES): COc1cc2c(cc1OC)/C(=C/c1ccc(N3CCCC3)c(O)c1)OC2=O
InChIKey: DLBDDXVETRRCNY-ZDLGFXPLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 367.4, ALogP 3.68, HBA 6, HBD 1, PSA 68.23, QED 0.83
Compound (SMILES): CCN1CC2(CCN(CCc3ccc(F)cc3)CC2)O[C@H](C)C1=O
InChIKey: FCUAEDWJSLQAOZ-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by whole cell patch clamp assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 334.44, ALogP 2.47, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): COc1ccc2ncc(F)c(CC[C@@]3(O)CO[C@@H]4[C@@H](NCc5cc6c(cn5)OCCO6)CO[C@@H]43)c2n1
InChIKey: QWVOWTQCAWDAIT-LVEBQJTPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 498.51, ALogP 1.56, HBA 10, HBD 2, PSA 117.08, QED 0.5
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(Cc1cn(CCOCCn3cc(CN4C(=O)Nc5ccc(-c6c(C)noc6C)cc5C4c4ccccc4)nn3)nn1)C(=O)N2
InChIKey: RDTFHEPOCATUHY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain1 (unknown origin) using peptide histone H4 (SGRGACKGGACKGLGAC-KGGAACKRHGSGSK-biotin) as substrate incubated for 15 mins followed by substrate addition measured after 1 hr by alphascreen assay
Measurement: IC50 < 2.1 nM (pChEMBL 8.678000450134277)
Descriptors: MW 870.97, ALogP 8.4, HBA 13, HBD 2, PSA 187.39, QED 0.1
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)NCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: RQVFCCRANBVRKS-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 protein-protein interaction (unknown origin) by HTRF assay
Measurement: IC50 = 102.7 nM (pChEMBL 6.989999771118164)
Descriptors: MW 965.5, ALogP 7.88, HBA 12, HBD 3, PSA 188.63, QED 0.06
Compound (SMILES): CCNc1nc(N)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NC)C[C@H]12
InChIKey: QGBOEQAEAMHLLV-RFXZSQAESA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 347.38, ALogP -1.13, HBA 9, HBD 5, PSA 151.21, QED 0.47
Compound (SMILES): O=c1cc(-c2cccc3c2Sc2ccc(OC4CN(CC(F)F)C4)cc2C3)oc(N2CCOCC2)c1
InChIKey: KERVYJNCZZAJTP-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of recombinant full-length human FLAG-tagged ATM assessed as reduction in p53 S15 phosphorylation incubated for 30 mins by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 512.58, ALogP 4.53, HBA 7, HBD 0, PSA 55.15, QED 0.38
Compound (SMILES): COc1cc(-c2noc([C@H](C)NC(=O)c3cc(C(F)(F)F)nn3C)n2)ccn1
InChIKey: HBUQPGAOVFRJMM-QMMMGPOBSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of recombinant wild type human KNa1.1 expressed in human HEK-TREX cells at -80 mV holding potential by automated patch clamp assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 396.33, ALogP 2.38, HBA 8, HBD 1, PSA 107.96, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2-c2ccccc2)cc1
InChIKey: JEOGGMFKSALWTB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of recombinant human COX1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by Ellman's reagent based enzyme immunoassay
Measurement: IC50 = 11850 nM (pChEMBL 4.929999828338623)
Descriptors: MW 491.62, ALogP 4.28, HBA 5, HBD 3, PSA 119.11, QED 0.49
Compound (SMILES): CC(C)(O)c1cc(Nc2cc(Oc3cn(C4CC4)nc3-c3cccc4c3OCCO4)ccn2)ccn1
InChIKey: OTOCGVXGSTWVQZ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) measured after 120 mins of incubation by ADP-Glo kinase assay
Measurement: IC50 = 44.2 nM (pChEMBL 7.360000133514404)
Descriptors: MW 485.54, ALogP 5.21, HBA 9, HBD 2, PSA 103.55, QED 0.37
Compound (SMILES): CCCC[C@H](OC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](C)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)NC[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCCNC(C)=O)C(N)=O)[C@@H](C)O
InChIKey: NGTFVUQHMBUSEV-WQQKAAPFSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 endogenously expressed in human OVCAR-5 cells assessed as increase in IBMX-induced cAMP accumulation pretreated with IBMX for 40 mins followed by compound addition and measured after 30 mins by HTRF assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 2868.34
Compound (SMILES): CN1CCN(C(=O)c2ccc3nc(Nc4ccc(-c5nc(N6CCOCC6)nc(N6CCOCC6)n5)cc4)[nH]c3c2)CC1
InChIKey: WHMJTYCPNSWDLA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using ULight-4E-BP1 as substrate measured after 45 mins in presence of ATP by LANCE Ultra assay
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 584.69, ALogP 2.22, HBA 11, HBD 2, PSA 127.87, QED 0.35
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)C(c1ccc([N+](=O)[O-])cc1)N(C(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: GDBNAEMVDGQOCE-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin) by colorimetric assay
Measurement: IC50 = 7.46 nM (pChEMBL 8.130000114440918)
Descriptors: MW 564.48, ALogP 6.55, HBA 6, HBD 1, PSA 135.69, QED 0.19
Compound (SMILES): O=C(O)CSc1ncnc2cc(-c3cccc(OC(F)(F)F)c3)sc12
InChIKey: LVPPRPZWXKYNRR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of N-terminal His-tagged STK17B kinase domain (25 to 329 residues) (unknown origin) expressed in Escherichia coli incubated for 90 mins by Kinase seeker split luciferase assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 386.38, ALogP 4.43, HBA 6, HBD 1, PSA 72.31, QED 0.52
Compound (SMILES): CC(C)(Oc1ccc(-c2cnc3[nH]cc(-c4cc(C#N)cc(NS(C)(=O)=O)c4)c3c2)cc1)C(=O)O
InChIKey: XEJDPTCKWIYGQX-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of TNIK (unknown origin)
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 490.54, ALogP 4.38, HBA 6, HBD 3, PSA 145.17, QED 0.35
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](CCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NO
InChIKey: JAKLESMJTPJPHG-MJSOWUPRSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP12 catalytic domain (Gly106 to Gly263 residues) expressed in Escherichia coli BL21 Codon Plus cells using 5-FAM/QXL520 FRET peptide as substrate preincubated for 15 mins followed by substrate addition and measured at 3 mins interval for 60 mins by fluorescence assay
Measurement: IC50 = 138.2 nM (pChEMBL 6.860000133514404)
Descriptors: MW 580.69, ALogP 3.24, HBA 5, HBD 5, PSA 136.63, QED 0.12
Compound (SMILES): COC1CCC(C(=O)N[C@H]2CC[C@H](c3ccc(-c4c[nH]c([C@@H]5CCCN5C(=O)[C@H](NC(=O)N5CC[C@@H](NC(=O)OCc6ccccc6)C5)c5ccccc5)n4)cc3)CC2)CC1
InChIKey: KTQRBRSXPGBOEC-IFDFBWTESA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of Hepatitis C virus 1a NS5A
Measurement: EC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 830.04, ALogP 7.54, HBA 7, HBD 4, PSA 157.99, QED 0.11
Compound (SMILES): Fc1cnc2[nH]cc(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c2c1
InChIKey: FFOLBBUXUFLVCD-JTQLQIEISA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 380.35, ALogP 3.34, HBA 5, HBD 3, PSA 78.52, QED 0.61
Compound (SMILES): Cc1c(-c2nn(-c3ccccc3)cc2/C=N/O)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: RHZYCASJFPXTCW-SRZZPIQSSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by colorimetric analysis
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 423.46, ALogP 1.88, HBA 9, HBD 2, PSA 141.28, QED 0.29
Compound (SMILES): Cn1c(C(=O)c2cn(CCN3CCOCC3)c3c(F)cccc23)nc2ccc(F)cc21
InChIKey: MFOALZQYGRQVCV-UHFFFAOYSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Modulation of PCSK9 in human HepG2 cells assessed as reduction in PCSK9 expression incubated for 24 hrs prior to compound washout followed by compound addition and measured after 24 hrs by ELISA
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 424.45, ALogP 3.37, HBA 6, HBD 0, PSA 52.29, QED 0.46
Compound (SMILES): CCOC(=O)N1C[C@@H](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)[C@@](C)(c2ccccc2)C1
InChIKey: XYHMSZPCIZCSPX-AZUAARDMSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: SPA Binding Assay: The binding of potential ligands to RORγ is measured by competition with [3H]25-hydroxycholesterol (Perkin Elmer NET674250UC) using a scintillation proximity assay (SPA) binding assay. The ligand binding domain of human RORγ (A262-S507) with an N-terminal His tag is expressed in E. coli and purified using nickel affinity chromatography. 15 μg/well RORγ (A262-S507) is incubated with test compound at varying concentrations in 3-fold serial dilution, with final concentrations ranging from 16.6 μM to 0.28 nM for 10 min at room temperature in PBS buffer (Invitrogen #14190-144) containing 0.5% fatty acid free BSA (Gemini Bio-Products, Cat. #700-107P) and 0.1% Glycerol (Sigma Cat # G5516). 10 nM of [3H] 25-hydroxycholesterol is then added, and the reaction is incubated for 10 min. 10 mg/mL of Copper-His Tag-PVT beads (Perkin Elmer cat # RPNQ0095) are added, and the mixture is incubated for 60 min. The reaction is read on a TopCount Microplate scintillation plate reader (Perkin Elmer). The competition data of the test compound over a range of concentrations was plotted as percentage inhibition of radioligand specifically bound in the absence of test compound (percent of total signal). After correcting for non-specific binding, IC50 values were determined.
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 475.43, ALogP 5.51, HBA 3, HBD 1, PSA 49.77, QED 0.59
Compound (SMILES): O=S1(=O)CCc2c(-c3ccc(F)cc3)nn(-c3ccccc3Cl)c2O1
InChIKey: PNSPOGPXYRQPOQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by addition of substrate and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 378.81, ALogP 3.6, HBA 5, HBD 0, PSA 61.19, QED 0.64
Compound (SMILES): CC(=O)NC[C@@H]1OC(=O)N2c3cc(F)c(N4CC[S+]([O-])CC4)cc3OC[C@@H]12
InChIKey: VAHHTVDBPTWHLH-HOCLYGCPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by whole cell manual patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 397.43, ALogP 0.62, HBA 6, HBD 1, PSA 94.17, QED 0.75
Compound (SMILES): N#Cc1ccc(N2C(=O)C3CSc4cc(Br)ccc4N3C2=S)cc1C(F)(F)F
InChIKey: NEECAJAYQBLODV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) expressed in HEK293 cells using DHT as substrate preincubated for 30 mins followed by substrate addition measured after 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 18140 nM (pChEMBL 4.739999771118164)
Descriptors: MW 484.32, ALogP 4.95, HBA 4, HBD 0, PSA 47.34, QED 0.54
Compound (SMILES): Cc1c(Cc2ccc(C(F)(F)F)cc2)c(=O)oc2cc(OCC(O)CN3CCC(C(N)=O)CC3)ccc12
InChIKey: OGYRUTSDOLTBLQ-UHFFFAOYSA-N
Target: Envelope glycoprotein (SINGLE PROTEIN), Lake Victoria marburgvirus (strain Musoke-80) (MARV) (Marburg virus (strainKenya/Musoke/1980))
UniProt: P35253
Assay: Inhibition of envelope glycoprotein in HIV pseudotyped Marburgvirus infected in human A549 cells assessed as reduction in virus entry measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 518.53, ALogP 3.65, HBA 6, HBD 2, PSA 106, QED 0.44
Compound (SMILES): C[C@@H](C1CC1)N(Cc1ccccc1)C(=O)CN1C(=O)OC2(CCc3cc(NC(=O)C(C)(C)N)ccc32)C1=O
InChIKey: RYMUHOTVPABKKH-STFFIMJZSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 HAT domain (unknown origin) using Biotin-C6-GRGKGGKGLGKGGAK as substrate pretreated with enzyme for 30 mins followed by incubation with substrate for 1 hr by radiometric scintillation proximity assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 518.61, ALogP 3.31, HBA 6, HBD 2, PSA 122.04, QED 0.55
Compound (SMILES): c1cncc(-c2ccnc3ccc(-c4c[nH]c5ncccc45)cc23)c1
InChIKey: LTRCPJPJRDKLHD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of N-terminal GST tagged human DYRK1A expressed in Sf21 cells incubated for 30 mins by ADP-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 322.37, ALogP 4.84, HBA 3, HBD 1, PSA 54.46, QED 0.51
Compound (SMILES): CCC(=O)N(CCN1CCC(Cc2ccccc2)CC1)c1ccccc1
InChIKey: SWUPMWHUANBXPB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pnetazocin from sigma1 receptor in guinea pig brain membrane incubated for 150 mins by liquid scintillation counting method
Measurement: Ki = 38.6 nM (pChEMBL 7.409999847412109)
Descriptors: MW 350.51, ALogP 4.38, HBA 2, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): C=CCN1CCN(Cc2cc3nc(-n4c(CC)nc5ccccc54)nc(N4CCOCC4)c3s2)C(=O)C1
InChIKey: BVRGIASICSCQCP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 517.66, ALogP 3.26, HBA 9, HBD 0, PSA 79.62, QED 0.35
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1OCc1ccncc1
InChIKey: DBWSJXPZIFPFTK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin) by alphascreen assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 350.43, ALogP 2.43, HBA 7, HBD 2, PSA 90.88, QED 0.73
Compound (SMILES): OCC1CCCN(C2Cc3ccccc3C2)C1
InChIKey: RAZZBNCWCCMMGG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected BTI-TN-5B1-4 cells assessed as inhibition of H2O2 production using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red reagent based fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 231.34, ALogP 1.86, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): O=C(NO)c1ccc(NC(=O)c2ccc(N3CCOCC3)cc2)cc1
InChIKey: ZOKVYGTWMFWXDJ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant full length human HDAC3 expressed in SF9 baculovirus using FAM- labelled acetylated peptide as substrate measured by Electrophoretic mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 341.37, ALogP 1.89, HBA 5, HBD 3, PSA 90.9, QED 0.58
Compound (SMILES): CC(C)C[C@H](NC(=O)CN(C[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)CN(C[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CCc2ccccc2)[C@@H](C)O)S(C)(=O)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)CN(S(=O)(=O)c2ccc3ccccc3c2)CC(=O)N[C@@H](C)C(=O)N1)S(=O)(=O)CC(C)C)C(=O)N[C@@H](CO)CN(CC(=O)N[C@@H](C)C(N)=O)S(C)(=O)=O
InChIKey: XZMPHBVYLCJSDF-VHVFXXNYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human recombinant MDM2 (1 to 150 residue) expressed in Escherichia coli using presence of FITC-labelled compound by fluorescence polarization assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 1781.18
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: DLQRADXUQWRKFR-WJRXFSMISA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins
Measurement: EC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 3475.96
Compound (SMILES): CN(C)c1cccc(Oc2cc3c(=O)n(CC(=O)N4CCCCC4)cnc3cc2NC(=O)COCc2ccc(C(F)(F)F)cc2)c1
InChIKey: JLDMWHXTGZDKCM-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at NOD1 in HEK-Blue hNOD1 cells assessed as inhibition of C12-iE-DAP-induced NFkappaB activation-mediated SEAP release preincubated for 3 hrs followed by C12-iE-DAP addition and measured after 20 hrs by spectrophotometric method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 637.66, ALogP 5.44, HBA 8, HBD 1, PSA 106, QED 0.25
Compound (SMILES): CC(C)=CCC[C@@H](C)CC(=O)NCCC(P(=O)([O-])[O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIKey: JGWRYIVHBAFVMG-LOSFGHDGSA-J
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant GGDPS (unknown origin) using [14C] IPP and FPP as substrate preincubated for 10 mins followed by substrate addition and measured after 30 min by liquid scintillation counting method
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 371.31, ALogP 1.95, HBA 3, HBD 5, PSA 144.16, QED 0.29
Compound (SMILES): Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1-c1nnn[nH]1
InChIKey: LSFAJEXXOXAFES-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 399.4, ALogP 5.34, HBA 4, HBD 1, PSA 67.35, QED 0.44
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)Nc1cc2c(C)noc2cc1O
InChIKey: DNDCWZOTYLDTCC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HYSGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH binding to recombinant human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 2 hrs by Alphascreen assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 413.25, ALogP 3.41, HBA 6, HBD 2, PSA 101.66, QED 0.64
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1ccc(F)cc1F
InChIKey: XGPXRQHIIWSONU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor expressing CHO cells co-expressing Galpha16 assessed as inhibition of CP55940-induced calcium mobilization pre-incubated for 15 mins before CP55940 addition
Measurement: IC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 365.42, ALogP 3.52, HBA 4, HBD 2, PSA 67.15, QED 0.7
Compound (SMILES): Fc1ccccc1COc1cccc(CNCc2ccccn2)c1
InChIKey: QFWRYGZLDAAEDX-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.38, ALogP 4.09, HBA 3, HBD 1, PSA 34.15, QED 0.71
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCNC(=O)c2cc3c(o2)C(=O)c2ccccc2C3=O)C(C)(C)C)cc1
InChIKey: XXBDKRAMKXUYQB-MIKCHRSZSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 induced STAT3 transcriptional activity in human HEK293 cells expressing SIE-luc2P preincubated for overnight followed by IL-6 stimulation and measured after 24 hr by Bio-Glo luciferase reagent based microplate reader assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 755.85, ALogP 3.04, HBA 11, HBD 4, PSA 197.24, QED 0.14
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccccn4)cc32)c(C)c1NC(=O)CCl
InChIKey: IOFJXSFEJFTBAG-JVVDOCDTSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 using porcine brain tubulin as substrate incubated for 3 to 5 mins by [gamma32P]ATP based radiometric assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 477.95, ALogP 4.19, HBA 4, HBD 4, PSA 115.98, QED 0.31
Compound (SMILES): COc1cncc(C(=O)Nc2c[nH]nc2C(=O)Nc2ccc(N3CCNCC3)nc2)c1
InChIKey: ZHBONJDHKAVIJZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 422.45, ALogP 1.12, HBA 8, HBD 4, PSA 137.16, QED 0.46
Compound (SMILES): O=C(c1cccc(-c2nc3ccccc3[nH]2)n1)N1CCN(C(=O)c2cccc(-c3nc4ccccc4[nH]3)n2)CC1
InChIKey: MVHWZNBAQIGPOQ-UHFFFAOYSA-N
Target: LanC-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS86
Assay: Binding affinity to LANCL2 (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 528.58, ALogP 4.16, HBA 6, HBD 2, PSA 123.76, QED 0.35
Compound (SMILES): COc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccc(F)c6)cncc5[nH]4)c3n2)c1
InChIKey: CJMLOHXZHVENHK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 437.44, ALogP 4.77, HBA 6, HBD 2, PSA 105.26, QED 0.41
Compound (SMILES): C[C@@H](Oc1ccc2c(c1)oc(=O)c1ccccc12)C(=O)c1ccccc1
InChIKey: JHUSXEHEXJRWJI-CQSZACIVSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay
Measurement: Ki = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 344.37, ALogP 4.6, HBA 4, HBD 0, PSA 56.51, QED 0.31
Compound (SMILES): CCC(NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccc2ccccc2c1)NC(=O)[C@@H](N)CC(N)=O)C(N)=O
InChIKey: SMCOYWUQASMHQE-CIXHJIQDSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human U-IIR expressed in HEK293-A cells by Fluo4-AM dye based intracellular calcium mobilization assay
Measurement: EC50 = 107.9 nM (pChEMBL 6.96999979019165)
Descriptors: MW 891.04, ALogP 0.71, HBA 10, HBD 11, PSA 319.74, QED 0.04
Compound (SMILES): COc1ccc(-c2nn(C(C)c3nc4cccc(F)c4c(=O)n3C3CCCC3)c3ncnc(N)c23)cc1F
InChIKey: KXRVVIARIZLPGY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta using substrate PIP2:PS and ATP incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 517.54, ALogP 4.8, HBA 9, HBD 1, PSA 113.74, QED 0.36
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIKey: KYWOLIZHUMJFJA-KTSYBKKMSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75, Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting based Cheng-Prusoff equation analysis
Measurement: Ki = 1464 nM (pChEMBL 5.829999923706055)
Descriptors: MW 1096.34
Compound (SMILES): CC(C)CC(=O)N1CCCc2cc(CNC(=O)c3ccsc3)ccc21
InChIKey: GMEPSDDJIZYOME-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-stimulated human HeLa cells assessed as reduction in kynurenine production using L-Tryptophan as substrate incubated for 48 hrs by fluorescence based assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 356.49, ALogP 4, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): COc1cc2ncnc(Nc3ccc(NC(=O)c4ccc(C)cc4)cc3)c2cc1OC
InChIKey: LEGYWRCCHZMHKP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 414.47, ALogP 4.95, HBA 6, HBD 2, PSA 85.37, QED 0.46
Compound (SMILES): C=CC(=O)N1CCO[C@@H](C(=O)NCCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)C1
InChIKey: JWFHLKYEXFYAEN-HXUWFJFHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 445.48, ALogP 1.34, HBA 7, HBD 2, PSA 117.51, QED 0.43
Compound (SMILES): CN1CC(c2ccccc2)CC1=O
InChIKey: NJSMSOSBMMZSSB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of GST-tagged BRD4-BD1 (49 to 170 residues) (unknown origin) using Histone H4 peptide as substrate incubated for 1.5 hrs by FRET assay
Measurement: IC50 = 1140000 nM (pChEMBL 2.940000057220459)
Descriptors: MW 175.23, ALogP 1.63, HBA 1, HBD 0, PSA 20.31, QED 0.63
Compound (SMILES): CC(C)c1nc(CN(C)C2CCCc3cccnc32)cc(N2CCN(C)CC2)n1
InChIKey: MWDJZPAXVDUJFO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human HPBALL cells assessed as inhibition of APC-conjugate clone 12G5 antibody signal incubated for 3 hrs by flow cytometric analysis
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 394.57, ALogP 3.26, HBA 6, HBD 0, PSA 48.39, QED 0.78
Compound (SMILES): COc1ccc(C2=NN(C(=O)Cn3c(=O)oc4ccc(Cl)cc43)C(c3ccccc3)C2)cc1
InChIKey: BKWYOBRPNMCRCV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using p-tyramine as substrate incubated for 30 mins by Amplex red reagent based fluorescence analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 461.91, ALogP 4.63, HBA 6, HBD 0, PSA 77.04, QED 0.43
Compound (SMILES): C[C@H]1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CN1C(=O)C1(O)CCC1
InChIKey: XBWHYQMGVRQMTB-FUHWJXTLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of recombinant full length BTK (unknown origin) baculovirus infected Sf9 cells using biotinylated EQEDEPEGDYFEWLE-NH2 peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 120 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 611.6, ALogP 4.79, HBA 8, HBD 3, PSA 138.74, QED 0.28
Compound (SMILES): CC1(C)C(C(=O)N2CC3=NNC(=O)c4cc(F)cc5[nH]c(c3c45)C2)C1(C)C
InChIKey: AKWDMQGDJNHZOY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 in human HeLa cells incubated for 18 hrs in presence of H2O2
Measurement: EC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 368.41, ALogP 2.78, HBA 3, HBD 2, PSA 77.56, QED 0.81
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)C(C)O)C(C)C)C(C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: QCCLHPVSLRITMY-WGCRNCNPSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins
Measurement: EC50 = 0.073 nM (pChEMBL 10.140000343322754)
Descriptors: MW 4925.72
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](N)CCCCNC(=O)CC[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: ZYKKHRXMLHIQAB-QBUABWOBSA-N
Target: Splicing factor 45 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96I25
Assay: Binding affinity to His-Z-tagged SPF45 (unknown origin) UHM domain expressed in Escherichia coli BL21 (DE3) cells by ITC analysis
Measurement: Kd = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 988.07, ALogP -2.43, HBA 12, HBD 16, PSA 418.03, QED 0.04
Compound (SMILES): Fc1ccc(-c2nccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)cc23)cc1
InChIKey: PJHDQTBUNAXSLU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 525.54, ALogP 6.21, HBA 5, HBD 2, PSA 86.38, QED 0.28
Compound (SMILES): CN1CCN(CCCOc2cccc(CC(=O)Nc3nc(-c4c[nH]c5ncc(F)cc45)cs3)c2)CC1
InChIKey: REPKISLASRMRDH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 508.62, ALogP 4.02, HBA 7, HBD 2, PSA 86.38, QED 0.33
Compound (SMILES): CCC(=O)c1cc(-c2ccccc2Cl)n(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: QEYSMFYHXZIRNM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at recombinant human nAChRalpha7 expressed in HEK293 Flip-In cells co-expressing RIC3 assessed as increase in intra cellular calcium level after 10 mins by fluorescence relative to control
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 402.9, ALogP 4.35, HBA 4, HBD 1, PSA 82.16, QED 0.64
Compound (SMILES): COC[C@@](CO)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
InChIKey: BQCRMLSBGAKPFW-RWVXVPBESA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human C-terminal His6-tagged CD73 expressed in CHO cells preincubated for 15 mins followed by AMP addition and measured after 10 mins by malachite green reagent based assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 537.89, ALogP -0.02, HBA 12, HBD 6, PSA 201.54, QED 0.17
Compound (SMILES): O=C(CCCc1cccc2ncccc12)N1CCN(c2ccncc2)CC1
InChIKey: ZEIWKRKNCNHXEX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 360.46, ALogP 3.3, HBA 4, HBD 0, PSA 49.33, QED 0.7
Compound (SMILES): Fc1ccc(C(SCCNC2CCN(Cc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: USNBNJJSFAUVPV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatal membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 452.61, ALogP 6.04, HBA 3, HBD 1, PSA 15.27, QED 0.4
Compound (SMILES): N#Cc1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1C#N
InChIKey: DUGSEWFNPLJUEV-LBPRGKRZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 411.39, ALogP 3.55, HBA 6, HBD 3, PSA 113.21, QED 0.61
Compound (SMILES): N#Cc1nnc2c3c(-c4ccccc4Cl)c(C#N)c(=O)[nH]c3nn2c1N
InChIKey: OJQDEMGAUHSGRI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant human GST-tagged PIM1 by ELISA
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 362.74, ALogP 1.61, HBA 8, HBD 2, PSA 149.54, QED 0.52
Compound (SMILES): NC(=O)C1(N)CCN(C(=O)c2ccc3nc(Nc4ccc(-c5nc(N6CCOCC6)nc(N6CCOCC6)n5)cc4)[nH]c3c2)CC1
InChIKey: XQVOZOWDAHTMBB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 627.71, ALogP 1.25, HBA 12, HBD 4, PSA 193.74, QED 0.23
Compound (SMILES): CC(C)CCOc1cccc(C(=O)N[C@H]2COCCCCOC[C@@H](C(=O)N(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC2=O)c1
InChIKey: GXEMHQPSNRMTQG-LJEIBCANSA-N
Target: Telomeric repeat-binding factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15554
Assay: Binding affinity to TRFH domain of TRF2 (residues 42 to 245) (unknown origin) by FP based assay
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 744.93, ALogP 1.64, HBA 9, HBD 4, PSA 184.71, QED 0.29
Compound (SMILES): Nc1nnc2n(CCc3ccccc3)c(=O)c3cc(F)ccc3n12
InChIKey: KGTKDLFXVPRUKS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 323.33, ALogP 2.01, HBA 6, HBD 1, PSA 78.21, QED 0.63
Compound (SMILES): O=C(NO)c1ccc(N(Cc2cnc(C3CCCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(F)c1
InChIKey: GNOAKNALFKPTNJ-HXUWFJFHSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT3 SH2 domain (unknown origin) preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 657.59, ALogP 4.47, HBA 7, HBD 2, PSA 132.8, QED 0.12
Compound (SMILES): Cl.OCCC/C(=C(\c1ccc(Br)cc1)c1ccc(OCCN2CC2)cc1)c1ccccc1
InChIKey: ODOBWZCZQLKNBS-JTHROIFXSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 = 1522 nM (pChEMBL 5.820000171661377)
Descriptors: MW 478.43, ALogP 5.88, HBA 3, HBD 1, PSA 32.47, QED 0.29
Compound (SMILES): O=C(Nc1ccccc1)OCC1CCCN(Cc2ccccc2)C1
InChIKey: VPDRCWOTGBLGTG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected BTI-TN-5B1-4 cells assessed as inhibition of H2O2 production using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red reagent based fluorescence analysis
Measurement: IC50 = 39500 nM (pChEMBL 4.400000095367432)
Descriptors: MW 324.42, ALogP 4.15, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): COc1cccc(CCN2CCN(c3ccccc3-c3cccc(C(=O)NCCCN4CCCC4)c3)CC2)c1
InChIKey: IAALJSNKOBNYCL-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin)
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 526.73, ALogP 4.94, HBA 5, HBD 1, PSA 48.05, QED 0.36
Compound (SMILES): CN1CC[C@@H](Oc2ccc3c(c2)Cc2cccc(-c4cc(=O)cc(N5CCOCC5)o4)c2S3)C1
InChIKey: BLMRFUXYKIGLND-JOCHJYFZSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of recombinant full-length human FLAG-tagged ATM assessed as reduction in p53 S15 phosphorylation incubated for 30 mins by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 476.6, ALogP 4.28, HBA 7, HBD 0, PSA 55.15, QED 0.44
Compound (SMILES): Nc1cnc2ccc(-c3c[nH]c4ncc(C(=O)NCc5cccnc5)cc34)cc2c1
InChIKey: VLPWWNJRDTWOIZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of N-terminal GST tagged human DYRK1A expressed in Sf21 cells incubated for 30 mins by ADP-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 394.44, ALogP 3.69, HBA 5, HBD 3, PSA 109.58, QED 0.43
Compound (SMILES): O=C(Nc1ccccc1)Nc1nc(Sc2c[nH]c3ccccc23)cc(N2CCCCC2)n1
InChIKey: QPVPNTRPCLPLMS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human N-terminal GST tagged VEGFR2 expressed in Sf9 insect cells using Poly- (Glu4:Tyr)-biotin substrate incubated for 45 mins by Kinase Glo Plus Luminescence kinase assay
Measurement: IC50 = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 444.56, ALogP 5.74, HBA 5, HBD 3, PSA 85.94, QED 0.34
Compound (SMILES): C=CC(=O)N1CCC[C@H]1C(=O)N1CC[C@H](c2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)C1
InChIKey: PNSNIUNNSOVHCB-AOMKIAJQSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 455.52, ALogP 2.77, HBA 6, HBD 1, PSA 99.49, QED 0.48
Compound (SMILES): CC(C)CNC(=O)c1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIKey: UAEGJOAMXWXUPW-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 334.38, ALogP 2.66, HBA 5, HBD 2, PSA 87.97, QED 0.6
Compound (SMILES): COc1ccc([C@H](C)NC(=O)Cn2nnc3c(Cl)cccc3c2=O)cc1
InChIKey: XSLDKBATWMJNOE-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 372.81, ALogP 2.33, HBA 6, HBD 1, PSA 86.11, QED 0.74
Compound (SMILES): COc1cc(OCc2ccnc(N)n2)cc2sc(N[C@@H]3CCCC[C@H]3O)nc12
InChIKey: QPANAVQRQRUDJJ-ZIAGYGMSSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of AlexaFluor-labeled tracer 236 binding to recombinant human His-tagged CSF1R (538 to 910 residues) preincubated for 20 mins followed by Eu-labeled anti-His antibody addition and measured after 90 mins by FRET based LanthaScreen assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 401.49, ALogP 2.97, HBA 9, HBD 3, PSA 115.41, QED 0.58
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)C(=O)N1CCC2(CC1)COc1cc(C(F)(F)F)ccc12
InChIKey: VIDYDKYDNYKZBU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human SKOV3 cells
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 439.82, ALogP 3.65, HBA 4, HBD 1, PSA 71.53, QED 0.69
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)cn1
InChIKey: LRKRQTMUHJKJQW-MRXNPFEDSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 388.43, ALogP 2.48, HBA 6, HBD 2, PSA 100.11, QED 0.65
Compound (SMILES): COc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCC(C(C)(O)CF)CC3)nc12
InChIKey: XLSHBFBIJJWDBN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from recombinant human A2A receptor expressed in CHO-K1 cells incubated for 70 mins by liquid scintillation counting method
Measurement: Ki = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 452.55, ALogP 3.11, HBA 7, HBD 2, PSA 87.16, QED 0.73
Compound (SMILES): C[C@@H]1CCc2[nH]nc(C(=O)N[C@H]3COc4ccccc4N(C)C3=O)c2C1
InChIKey: LOTYATKNTZKNHI-RISCZKNCSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant human His/GST-tagged RIPK1 (2 to 257 residues) expressed in insect expression system incubated for 2 hrs by fluorescence polarization assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 354.41, ALogP 1.69, HBA 4, HBD 2, PSA 87.32, QED 0.86