lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](c1cc(F)ccc1F)N(C)c1ccn2ncc(NC(=O)N3CC(O)C3)c2n1
InChIKey: QJMSOLBVHUXFJN-LLVKDONJSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of Trk-A (unknown origin)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 402.41, ALogP 2.41, HBA 6, HBD 2, PSA 86, QED 0.7
Compound (SMILES): CCNC(=O)c1cnc(Nc2ccc3c(c2)C(C)(C)OC3=O)nc1N[C@H](CO)c1ccccc1
InChIKey: DZIXRHJRLCGYPK-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 461.52, ALogP 3.52, HBA 8, HBD 4, PSA 125.47, QED 0.38
Compound (SMILES): CC(C)C(=O)Nc1cncc(-c2cc3c(-c4cc5cnccc5[nH]4)n[nH]c3cn2)c1
InChIKey: FQATVSYXOCRLAH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 397.44, ALogP 4.16, HBA 5, HBD 3, PSA 112.24, QED 0.42
Compound (SMILES): C[C@@]1(O)CCC[C@H]1n1c(=O)c(CC#N)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIKey: VREHUSQUFDGUCU-DYESRHJHSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: CDK4/Cyclin D3 Mobility Shift Assay: The purpose CDK4/Cyclin D3 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) in the presence of small molecule inhibitors by using a fluorescence based microfluidic mobility shift assay. CDK4/Cyclin D3 catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide 5-FAM-Dyrktide (5-FAM-RRRFRPASPLRGPPK) (SEQ ID NO:2). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product are measured and the ratio of these values is used to generate % Conversion of substrate to product by the LabChip EZ Reader. Typical reaction solutions contained 2% DMSO (± inhibitor), 10 mM MgCl2, 1 mM DTT, 2 mM ATP, 0.005% TW-20, 3 μM 5-FAM-Dyrktide, 2 nM (active sites) CDK4/Cyclin D3 in 40 mM HEPES buffer at pH 7.5.Inhibitor Ki determinations for non-phosphorylated CDK4/Cyclin D3 (LJIC-2007/2010) were initiated with the addition of ATP (50 μL final reaction volume), following a twelve minute pre-incubation of enzyme and inhibitor at 22° C. in the reaction mix. The reaction was stopped after 35 minutes by the addition of 50 μL of 25 mM EDTA. Ki determinations were made from a plot of the fractional velocity as a function of inhibitor concentration fit to the Morrison equation with the enzyme concentration as a variable.
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 460.56, ALogP 1.17, HBA 9, HBD 2, PSA 141.21, QED 0.68
Compound (SMILES): Nc1nc(N2CCC3(CC2)Cc2ncsc2[C@H]3N)cnc1Sc1ccnc(N)c1Cl
InChIKey: LSKZRTOEQMHZLX-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by manual patch clamp method
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 461.02, ALogP 3.14, HBA 10, HBD 3, PSA 132.86, QED 0.54
Compound (SMILES): CC1Cc2ccccc2N1CC(=O)N1CCCC1
InChIKey: PJFSJAQJQNVOKX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from muscarinic M2 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 21379.62 nM (pChEMBL 4.670000076293945)
Descriptors: MW 244.34, ALogP 2.06, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): COC(=O)[C@@H]1C=C(OC(=O)c2cccc(OC)c2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: KVTUMWRAXOXSCC-QDBRMXEESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opiod receptor expressed in CHO-K1 cells assessed as increase in forskolin induced cAMP production measured after 30 mins by HitHunter luminescence based assay
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 522.55, ALogP 4.43, HBA 9, HBD 0, PSA 118.34, QED 0.42
Compound (SMILES): CC(C)Nc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6cccnc6)ccnc5[nH]4)c3c2)c1
InChIKey: UGGJRLHZYPDRAG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 446.52, ALogP 5.45, HBA 6, HBD 3, PSA 108.06, QED 0.33
Compound (SMILES): Nc1nc2c(C(F)(F)F)cccn2c1-c1ccc(O)cc1
InChIKey: RYEVIPXNKCCETQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94782
Assay: Inhibition of USP1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.25, ALogP 3.31, HBA 4, HBD 2, PSA 63.55, QED 0.72
Compound (SMILES): O=P(O)(O)COC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: IVHVIBKVJIZKOC-RTWAVKEYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells incubated for 60 mins before addition of AMP and further incubated for 60 mins by colorimetric assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 463.82, ALogP 0.61, HBA 10, HBD 5, PSA 172.08, QED 0.29
Compound (SMILES): O=C(Nc1c[nH]nc1-c1cc2ccccc2cc1OC(F)F)c1cnn2cccnc12
InChIKey: VWYUDOILCXXTFT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (812 to 1132 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 420.38, ALogP 4.13, HBA 6, HBD 2, PSA 97.2, QED 0.45
Compound (SMILES): O=C(Nc1cccnc1)Nc1c[nH]nc1C(=O)Nc1ccc(C(F)(F)F)nc1
InChIKey: PMHCFKQEAOGLDX-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.31, ALogP 3.11, HBA 5, HBD 4, PSA 124.69, QED 0.54
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](C)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: IMAPHLUZSKKZIP-AUSZWPCGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOR expressed in mouse NG108-15 cell membranes incubated for 2 hrs by liquid scintillation counting based radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1007.25
Compound (SMILES): C[C@H]1C=C(C2=Nc3cc(Cl)ccc3Nc3ccc(OC(F)(F)F)cc32)CCN1C
InChIKey: CQQHORALNAXNNO-LBPRGKRZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 421.85, ALogP 6.07, HBA 4, HBD 1, PSA 36.86, QED 0.64
Compound (SMILES): COc1cc(/C=N\C2CCN(Cc3ccccc3)C2)cc(OC)c1OC
InChIKey: SKKBAZVFTGGGGC-XKZIYDEJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.45, ALogP 3.41, HBA 5, HBD 0, PSA 43.29, QED 0.71
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: SEQOWHBGVITHJY-LQSFIQEVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]deltorphin-II from human DOR expressed in CHO cell membranes incubated for 2 hrs by liquid scintillation counting based radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1203.46
Compound (SMILES): CN(C)CCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)c1cc([N+](=O)[O-])ccc1F
InChIKey: KBYGMGGIWSKGHB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST tagged EGFR (669 to 1210 residues) expressed in insect expression system using peptide as substrate incubated for 2 hrs followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 556.96, ALogP 5.8, HBA 8, HBD 2, PSA 122.52, QED 0.14
Compound (SMILES): Cc1cc([C@H]2CC[C@H](c3nnc4n3-c3ccc(Cl)cc3CC4)CC2)no1
InChIKey: ZSBLXIMEXXLTMW-HDJSIYSDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by QPatch HTX automated patch clamp system
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 368.87, ALogP 4.76, HBA 5, HBD 0, PSA 56.74, QED 0.65
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(-c2nc3ccccc3c(=O)n2-c2ccccc2)s1)c1ccco1
InChIKey: WCIAIIHXHNODHB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX2 from human adenosine receptor A2A expressed in HEK293 cell membranes incubated for 30 mins by radioligand competition assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 490.54, ALogP 6.02, HBA 7, HBD 1, PSA 90.02, QED 0.32
Compound (SMILES): CC(C)n1cc(-c2nc(Nc3ccc4c(c3)CCN(CCCCCO)C4)ncc2F)cn1
InChIKey: GGOWOOULCGODNT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant in human MOLM13 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 438.55, ALogP 4.32, HBA 7, HBD 2, PSA 79.1, QED 0.48
Compound (SMILES): COc1cc(-c2nnc(N3CCN(c4ccccn4)CC3)o2)cc(OC)c1OC
InChIKey: SPBDMKHPKACUMT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 397.44, ALogP 2.48, HBA 9, HBD 0, PSA 85.98, QED 0.62
Compound (SMILES): CCC(C)Oc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCNC2
InChIKey: GNDJKIUZARFMOV-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibitory Activity Against Anaplastic Lymphoma Kinase (ALK): A proliferation inhibitory activity against the ALK of the compound represented by Chemical Formula 1 according to the present invention at an enzyme level, the following experiment was performed.In order to measure the inhibitory activity against the ALK, the compounds (2 μl) prepared in Examples 1 to 106 were added to Greiner 96 well round bottom plates, respectively, and the ALK enzyme (1 μl) and biotin-adhered peptide substrate (2 μl) were mixed for 15 minutes, and then, the plates were cultured. An ATP solution (5 μl) was added thereto, and then, a kinase reaction was performed at room temperature for 30 minutes. Streptavidin-adhered XL 665 (5 μl) and europium (Eu3+)-adhered anti-phosphotyrosine antibody (5 μl) dissolved in ethylenediaminetetraacetic acid solution was added to the reaction solution to stop the reaction, and cultured for 1 hour, and analyzed by using homogeneous time-resolved fluorescence (HTRF, Cisbio) The compounds were read in a wavelength range of 615/665 nm using a Wallac Envision 2103 instrument. The IC50 of each of the test compounds subjected to the above experiment was implemented using prism (version 5.01, GraphPad) software.Accordingly, IC50 of each of the compounds that reduce an ALK enzyme activity and a cell activity of L1196M (a non-small cell lung cancer cell including an ALK enzyme) to 50% was calculated, and as a result, it was found that all of the compounds prepared in Examples 1 to 106 according to the present invention had IC50 values of 0.01 μM or less.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 530.09, ALogP 5.62, HBA 8, HBD 3, PSA 105.24, QED 0.33
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(NC(=O)c3noc(=O)[nH]3)cc2Cl)n[nH]c1=O
InChIKey: OVSXVZNNBYVZNF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay for Thyroid Hormone Receptor Agonist Screening: LanthaScreen TR-FRET Thyroid Receptor alpha Coactivator Assay kit (ThermoFisher) and LanthaScreen TR-FRET Thyroid Receptor beta Coactivator Assay kit (ThermoFisher) were used for agonist compound screening. Compounds in DMSO were diluted using ECHO Liquid Handler (Labcyte Inc.) into 384 plates in 10-point 3-fold series in duplicate (5 micro M final top concentration). Buffer C (ThermoFisher) was added to each well before the 4× mixture of fluorescein-SCR2-2 coactivator (200 nM final concentration), Terbium-labeled anti-GST antibody (2 nM final concentration), and TR alpha-LBD (0.4 nM final concentration) or TR beta-LBD (1.0 nM final concentration) was added. After 2 hour incubation at room temperature in dark, the TR-FRET signal was measured on an EnVision plate reader (PerkinElmer) with excitation at 340 nm and dual emission readout at 495 and 520 nm with the delay time of 100 micro second and the integration time of 200 micro second. The ratio of emission signal at 520 and at 495 was used to calculate EC50 using GraphPad Prism (GraphPad Software). In every batch of compound screening, T3 (L-3,3′,5-Triiodothyronine sodium salt, >95%) (Calbiochem) was used as reference compound. The EC50 of T3 measured were within 3-fold of the reference value provided by the assay kit manufacturer (ThermoFisher Scientific). The Z′ factors measured in every batch of screening using T3 as high percent effect (HPE) control and 0.5% DMSO as zero percent effect (ZPE) control were in the range of 0.5 to 0.8. Compounds' THR-beta selectivity values are derived from T3-selectivity normalized data.
Measurement: EC50 = 87.3 nM (pChEMBL 7.059999942779541)
Descriptors: MW 426.22, ALogP 2.92, HBA 7, HBD 3, PSA 142.97, QED 0.57
Compound (SMILES): CN1CCC(n2cc(C(=O)Nc3cc4cc(-c5cnc6cc[nH]c6c5)ccc4cn3)cn2)CC1
InChIKey: FJRHAZVXRLFYJR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 451.53, ALogP 4.49, HBA 6, HBD 2, PSA 91.73, QED 0.42
Compound (SMILES): CCCC(=O)Nc1cncc(-c2cc3c(-c4nc5c(-c6cccc(F)c6)nccc5[nH]4)n[nH]c3cn2)c1
InChIKey: CMIHUSTZHQDCPQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 6956 nM (pChEMBL 5.159999847412109)
Descriptors: MW 492.52, ALogP 5.5, HBA 6, HBD 3, PSA 125.13, QED 0.28
Compound (SMILES): COc1ccccc1C1c2c(C(C)(C)C)n[nH]c2C(=O)N1c1ccc(F)cc1
InChIKey: RQBCWIQZVRKIGU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 379.44, ALogP 4.6, HBA 3, HBD 1, PSA 58.22, QED 0.72
Compound (SMILES): Cn1cc(-c2ccccc2)c2cc(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)[nH]c2c1=O
InChIKey: KQUKQLUXCYAWHW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain 2 (unknown origin) using [Lys (5,8,12,16) Ac] H4(1-21) as substrate by fluorescence based assay
Measurement: IC50 = 75.8 nM (pChEMBL 7.119999885559082)
Descriptors: MW 491.55, ALogP 4.3, HBA 5, HBD 4, PSA 122.01, QED 0.26
Compound (SMILES): COc1ccccc1C1c2c(C(C)(C)C)n[nH]c2C(=O)N1c1ccc(-c2noc(C)n2)cc1
InChIKey: IECFMUHWUSEHOI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 443.51, ALogP 4.82, HBA 6, HBD 1, PSA 97.14, QED 0.49
Compound (SMILES): Cc1c(CN2CCN(C(=O)C3CCCC3)[C@@H](C)C2)cc(F)cc1NC(=O)CC(CCC(=O)O)c1ccccc1
InChIKey: QWWVLVFAUPECRR-BWDMCYIDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4-fused RORgammat (unknown origin) transfected in HEK293T cells assessed as inhibition of RORgammat driven transcriptional activity by dual-luciferase reporter gene assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 537.68, ALogP 5.33, HBA 4, HBD 2, PSA 89.95, QED 0.43
Compound (SMILES): Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc2oc(CCN3CCCCC3)cc2c1)c1ccccc1
InChIKey: YFBNXWXXXUPPHK-GWLNUVCFSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Binding affinity to GST-tagged ERRbeta LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.64, ALogP 6.9, HBA 4, HBD 2, PSA 56.84, QED 0.26
Compound (SMILES): COCCOc1cc(NC(=O)N2CCCc3cc(CN4CC[C@H](N(C)C)C4=O)c(C=O)nc32)ncc1C#N
InChIKey: IINODIWIEGKWRS-NRFANRHFSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03142
Assay: Inhibition of FGFR4 in mouse BAF3 cells assessed as decrease in FGFR4 phosphorylation incubated for 40 mins
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 521.58, ALogP 1.83, HBA 9, HBD 1, PSA 140.99, QED 0.39
Compound (SMILES): C[C@H](NC(=O)Cn1nc2cc(OC3CN(C)C3)ccn2c1=O)c1ccc(OC(F)(F)F)cc1
InChIKey: SMMVOEJSORIFHU-ZDUSSCGKSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 465.43, ALogP 1.96, HBA 8, HBD 1, PSA 90.1, QED 0.57
Compound (SMILES): CCCCCN1CCCn2c1nc1c2c(=O)n(C)c(=O)n1C
InChIKey: GULREXMAIJNIBN-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at Prolink1-tagged human GPR55 receptor expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase based topcount luminescence analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.38, ALogP 0.83, HBA 7, HBD 0, PSA 65.06, QED 0.79
Compound (SMILES): Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3C(=O)N[C@@H]3CCCOC3)c2[nH]c1=O
InChIKey: STRKXNWUDKIREF-BZUAXINKSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Inhibition of ATAD2 (unknown origin) by TR-FRET assay
Measurement: IC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 385.47, ALogP 0.92, HBA 6, HBD 4, PSA 108.14, QED 0.62
Compound (SMILES): c1ccc(C2CCN(C3Cc4ccccc4C3)CC2)cc1
InChIKey: QSDVFYICXDIDQB-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in rat liver membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 277.41, ALogP 4.03, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc(C(=O)N3CC4CC4C3)nn2-c2ccc(Cl)cc2)cc1
InChIKey: TVSGYEDQTOLUMM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of recombinant human nAChRalpha7 expressed in HEK293 Flip-In cells co-expressing RIC3 assessed as increase in choline-induced inward current after 6 to 10 mins by whole-cell patch clamp method
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 442.93, ALogP 2.93, HBA 5, HBD 1, PSA 98.29, QED 0.67
Compound (SMILES): CCOCC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1.Cl
InChIKey: LWVCZJGIOJWYJM-MIRNQTQTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in CHO-K1 cells assessed as inhibition of [3H]-dopamine reuptake measured after 60 mins by Microscintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 344.81, ALogP 1.91, HBA 4, HBD 2, PSA 59.59, QED 0.83
Compound (SMILES): C[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1
InChIKey: WTQTXPXOHUNDIF-NLFFAJNJSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 expressed in HEK293 cells co-transfected with AP-TGFalpha/Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr by p-NPP substrate based microplate reader analysis
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 573.54, ALogP 4.47, HBA 9, HBD 3, PSA 163.84, QED 0.16
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(C#Cc4ccc(C5CCC5)s4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: ACYFZFXOVXITMB-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human MIA PaCa-2 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 672.83, ALogP 6.75, HBA 8, HBD 2, PSA 128.17, QED 0.17
Compound (SMILES): Cn1cc(-c2ccc3cnc(NC(=O)c4ccc5c(c4)CNCC5)cc3c2)cn1
InChIKey: FYWHDKNIOGTDJK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 383.46, ALogP 3.53, HBA 5, HBD 2, PSA 71.84, QED 0.57
Compound (SMILES): CO[C@@]12CC[C@@H](N[C@@H](Cc3ccc(O)cc3)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: KEGUIZOWBNACNM-LLNQJMKISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa opioid receptor in guinea-pig brain membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 480.56, ALogP 2.19, HBA 7, HBD 4, PSA 111.49, QED 0.5
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C#CC#Cc2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2-c2ccccc2)[nH]1)C(C)C.Cl.Cl
InChIKey: SIHUTENTPZILPK-JCHYYCFVSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A infected in Huh7 cells assessed as reduction in viral replication incubated 3 days and measured by bright Glo-luciferase reporter gene assay
Measurement: IC50 = 0.072 nM (pChEMBL 10.140000343322754)
Descriptors: MW 786.93, ALogP 5.96, HBA 8, HBD 4, PSA 174.64, QED 0.14
Compound (SMILES): CCC[C@](C)(O)[C@H]1CC23C=C[C@]1(O)[C@H]1Oc4c(O)ccc5c4[C@]12CCN(C)[C@@H]3C5
InChIKey: KBKSVRDSTJRCDJ-OSHQJYHLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]HS665 from KOR in guinea pig brain membranes measured after 45 mins by scintillation counting method
Measurement: Ki = 0.796 nM (pChEMBL 9.100000381469727)
Descriptors: MW 397.52, ALogP 2.51, HBA 5, HBD 3, PSA 73.16, QED 0.68
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C(CC1CC1)N1CCC2(CC1)COc1cc(C(F)(F)F)ccc12
InChIKey: SHSSELHGQOXYDH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human SKOV3 cells
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 478.94, ALogP 5.89, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NCC(F)F)C[C@H]12
InChIKey: ZNKUCFWFNBRIDC-KAUSPNNYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from HSP90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.32, ALogP -0.93, HBA 8, HBD 4, PSA 139.18, QED 0.56
Compound (SMILES): N#Cc1cnc2c(N3CCOCC3)cccc2c1N1CCN(c2ccccc2F)CC1
InChIKey: UHXPYYUMYJVKRD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGlu7 expressed in HEK293 cells co- expressing GIRK assessed as potentiation of L-AP4-induced thallium flux incubated for 140 sec by FluoZin2-AM dye based fluorescence analysis
Measurement: EC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 417.49, ALogP 3.41, HBA 6, HBD 0, PSA 55.63, QED 0.65
Compound (SMILES): CCC(=O)NCCc1nncc2ccc(OC)cc12
InChIKey: BROGTHILAVJTAU-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Agonist activity at human MT1 expressed in CHO cell membrane incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.31, ALogP 1.71, HBA 4, HBD 1, PSA 64.11, QED 0.89
Compound (SMILES): N#Cc1cnc(Nc2cc(NC[C@@H]3CNCCO3)c(-c3cccc(F)c3)cn2)cn1
InChIKey: ICHCXQHWTRNWIJ-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in HEK293 cells by radioligand binding assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 405.44, ALogP 2.69, HBA 8, HBD 3, PSA 107.78, QED 0.57
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCc1ccccc1Br)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: VVOOPTGUBVXDFL-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human butyrylcholinesterase in plasma using butyrylthiocholineiodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured at 2 mins interval by Ellman's method
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 491.36, ALogP 5.43, HBA 4, HBD 0, PSA 40.8, QED 0.36
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCc1ccc(C)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: UNHCZIVFQASELX-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human butyrylcholinesterase in plasma using butyrylthiocholineiodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured at 2 mins interval by Ellman's method
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 426.49, ALogP 4.98, HBA 4, HBD 0, PSA 40.8, QED 0.43
Compound (SMILES): C[C@H]1CN(CC[C@H]2CC[C@H](NC(=O)[C@@H]3CCCO3)CC2)CCc2ccc(Cl)cc21
InChIKey: ZCTLRJWCRUVTOB-CFFRYYMNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from recombinant human D2L receptor expressed in CHO cells
Measurement: Ki = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 419.01, ALogP 4.55, HBA 3, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)nc2ccsc12
InChIKey: SIKLWCJIGALKPQ-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase E138K mutant in HIV-1 infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 560.71, ALogP 5.46, HBA 9, HBD 1, PSA 111.45, QED 0.3
Compound (SMILES): Cc1ccc2nc(N)c(-c3ccc(O)cc3)n2c1
InChIKey: YOUVJLAWWDUBRV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: P54578
Assay: Inhibition of USP14 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 239.28, ALogP 2.6, HBA 4, HBD 2, PSA 63.55, QED 0.69
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(F)(CNCCOc2cccc3cccnc23)CC1
InChIKey: SIINLBKMJGQYNO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Radioligand Binding Assay: Alpha1-adrenergic Receptor: Radioligand binding was performed using tissue (rat cortex). All assays were carried out in duplicates. 50 μL working solution of the tested compounds, 50 μL [3H]-prazosin (final concentration 0.2 nM, Kd 0.2 nM) and 150 μL tissue suspension prepared in assay buffer (50 mM Tris-HCl, pH 7.6) were transferred to polypropylene 96well microplate using 96wells pipetting station Rainin Liquidator (MettlerToledo). Phentolamine (10 μM) was used to define nonspecific binding. Microplate was covered with a sealing tape, mixed and incubated for 30 minutes at 30° C. The reaction was terminated by rapid filtration through GF/B filter mate. Ten rapid washes with 200 μL 50 mM Tris-HCl buffer (4° C., pH 7.6) were performed using automated harvester system Harvester-96 MACH III FM (Tomtec). The filter mates were dried at 37° C. in forced air fan incubator and soaked in 10 mL of liquid scintillation cocktail Ultima Gold MV (PerkinElmer, USA). After even distribution of scintillation cocktail filter bag was sealed. Radioactivity was counted in MicroBeta2 scintillation counter (PerkinElmer) at approximately 30% efficiency. Data were fitted to a one-site curve-fitting equation with Prism 6 (Graph Pad Software) and Ki values were estimated from the Cheng-Prusoff equation.
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 476.38, ALogP 5.15, HBA 4, HBD 1, PSA 54.46, QED 0.48
Compound (SMILES): CCCCCC(=O)N1c2ccccc2N=C2CC(c3ccc(OC)c(OC)c3)CC(O)=C2C1c1ccc(C(F)(F)F)cc1
InChIKey: NNTIUAYUQKWPSI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25917
Assay: MMV: MAP2K Protein kinase inhibition assay using recombinant PfMAP2K, protein substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 0.5 mM DTT, 1 mM MgCl2, 0.5 mg/mL BSA, and 10 ug/ml MAP2 in a buffer of 50 mM HEPES (pH 7.0). 0.5 mg/mL histone III-S served as the substrate (13); 100 uM AMP-PNP, an ATP analog, was used as a control inhibitor. Incubation time was 4 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 592.66, ALogP 8.85, HBA 5, HBD 1, PSA 71.36, QED 0.27
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)C(C)n2nc3ccccn3c2=O)cc1
InChIKey: UPSSIQXMIAXYPI-LSLKUGRBSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 324.38, ALogP 2.24, HBA 5, HBD 1, PSA 68.4, QED 0.8
Compound (SMILES): COc1ccc(-c2coc3ccc(-c4cn[nH]c4)nc23)cc1
InChIKey: BLMDVYRPCVHXPK-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Z02
Assay: Inhibition of human recombinant HIPK1 using myelin substrate by radiometric scintillation assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 291.31, ALogP 3.89, HBA 4, HBD 1, PSA 63.94, QED 0.62
Compound (SMILES): CO[C@@]12CC[C@H](NCCCC(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: HAVQMMOFQDNJHT-MOSLHWROSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO cell membranes incubated for 60 mins scintillation counting assay
Measurement: EC50 = 2.88 nM (pChEMBL 8.539999961853027)
Descriptors: MW 402.49, ALogP 1.65, HBA 6, HBD 3, PSA 91.26, QED 0.62
Compound (SMILES): CNCCC(Oc1cccc(N2CCN(C)c3nc(C(F)(F)F)ncc3C2=O)c1)c1cccs1
InChIKey: MNOIUVGGVHWYLP-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding Assay: α2δ-1: Binding Assay to Human α2δ-1 Subunit of Cav2.2 Calcium Channel.Human α2δ-1 enriched membranes (2.5 μg) were incubated with 15 nM of radiolabeled [3H]-Gabapentin in assay buffer containing Hepes-KOH 10 mM, pH 7.4.NSB (non specific binding) was measured by adding 10 μM pregabalin. After 60 min incubation at 27° C., binding reaction was terminated by filtering through Multiscreen GF/C (Millipore) presoaked in 0.5% polyethyleneimine in Vacuum Manifold Station, followed by 3 washes with ice-cold filtration buffer containing 50 mM Tris-HCl, pH 7.4.Filter plates were dried at 60° C. for 1 hour and 30 μl of scintillation cocktail were added to each well before radioactivity reading.Readings were performed in a Trilux 1450 Microbeta radioactive counter (Perkin Elmer).
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 491.54, ALogP 4.38, HBA 7, HBD 1, PSA 70.59, QED 0.53
Compound (SMILES): C=CCOc1ccc2c(c1[C@H]1C[C@@H]1CN)CCO2.Cl
InChIKey: FZWYHBPGWPDQNR-IYJPBCIQSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5-HT2B receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 245.32, ALogP 2.25, HBA 3, HBD 1, PSA 44.48, QED 0.81
Compound (SMILES): CCNc1ncc2c(n1)N1CCC[C@H]1CN(c1cccc(-c3noc(C)n3)c1)C2=O
InChIKey: YGXYMHVIWJXJFG-INIZCTEOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells assessed as reduction in ASP+ uptake incubated for 20 mins before ASP+ addition and measured after 90 mins by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.46, ALogP 2.9, HBA 8, HBD 1, PSA 100.28, QED 0.71
Compound (SMILES): COc1ccc2cc(S(=O)(=O)N[C@@H]3CCN(CCCc4noc5ccccc45)C3)ccc2c1
InChIKey: QVZCCZRTVHTBPK-HXUWFJFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from recombinant human D2 receptor expressed in CHOK1 cell membranes measured after 60 mins by microbeta counting method
Measurement: Ki = 3.09 nM (pChEMBL 8.510000228881836)
Descriptors: MW 465.58, ALogP 3.98, HBA 6, HBD 1, PSA 84.67, QED 0.42
Compound (SMILES): Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)N1CC(OC(C)C)C1
InChIKey: BMWMKGNVAMXXCH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Affinity Phenotypic Cellular interaction: (Cytotoxicity bioluminescent (BRET) assay using HepG2 cells) EUB0001868a BTK
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 435.53, ALogP 3.25, HBA 7, HBD 2, PSA 97.2, QED 0.59
Compound (SMILES): COC(=O)[C@@H]1[C@H]2C[C@@H](c3[nH]c4ccccc4c3CCn3cc(-c4cccc(Cl)c4)nn3)N(C#N)C[C@@H]2CC[C@@H]1O
InChIKey: ZNXVYSTWUAFJFS-PPUVJRIJSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 expressed in mouse C2C12 cells by PathHunter beta-arrestin assay
Measurement: IC50 = 7940 nM (pChEMBL 5.099999904632568)
Descriptors: MW 559.07, ALogP 4.73, HBA 8, HBD 2, PSA 120.06, QED 0.26
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2ccccc2)[C@@H](C)C1
InChIKey: BDHMNSRVYVHWEZ-DOTOQJQBSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant TYK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 377.49, ALogP 3.39, HBA 4, HBD 3, PSA 73.05, QED 0.64
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C#CC#Cc2c(F)cc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2-c2ccccc2)[nH]1)C(C)C.Cl.Cl
InChIKey: MAHJAQUBKSDMBA-JCHYYCFVSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A infected in Huh7 cells assessed as reduction in viral replication incubated 3 days and measured by bright Glo-luciferase reporter gene assay
Measurement: IC50 = 0.064 nM (pChEMBL 10.1899995803833)
Descriptors: MW 804.92, ALogP 6.1, HBA 8, HBD 4, PSA 174.64, QED 0.14
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCOc2cccc3c2OCCO3)CC1
InChIKey: FJTNCCYYNUGHTQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Radioligand Binding Assay: Alpha1-adrenergic Receptor: Radioligand binding was performed using tissue (rat cortex). All assays were carried out in duplicates. 50 μL working solution of the tested compounds, 50 μL [3H]-prazosin (final concentration 0.2 nM, Kd 0.2 nM) and 150 μL tissue suspension prepared in assay buffer (50 mM Tris-HCl, pH 7.6) were transferred to polypropylene 96well microplate using 96wells pipetting station Rainin Liquidator (MettlerToledo). Phentolamine (10 μM) was used to define nonspecific binding. Microplate was covered with a sealing tape, mixed and incubated for 30 minutes at 30° C. The reaction was terminated by rapid filtration through GF/B filter mate. Ten rapid washes with 200 μL 50 mM Tris-HCl buffer (4° C., pH 7.6) were performed using automated harvester system Harvester-96 MACH III FM (Tomtec). The filter mates were dried at 37° C. in forced air fan incubator and soaked in 10 mL of liquid scintillation cocktail Ultima Gold MV (PerkinElmer, USA). After even distribution of scintillation cocktail filter bag was sealed. Radioactivity was counted in MicroBeta2 scintillation counter (PerkinElmer) at approximately 30% efficiency. Data were fitted to a one-site curve-fitting equation with Prism 6 (Graph Pad Software) and Ki values were estimated from the Cheng-Prusoff equation.
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 466.91, ALogP 3.86, HBA 5, HBD 1, PSA 60.03, QED 0.63
Compound (SMILES): COc1ccc([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: KHWQLQMKSMNUBQ-HOTGVXAUSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 expressed in HEK 293 cells co-expressing Galpha15 measured every 1.5 sec for 80 sec by Fluo-4 NW staining based scanning fluorometric method
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 359.81, ALogP 2.75, HBA 3, HBD 3, PSA 79.46, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)CCNC(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIKey: XHYJUBYDAVQIEZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 70.3 nM (pChEMBL 7.150000095367432)
Descriptors: MW 466.46, ALogP 1.92, HBA 5, HBD 4, PSA 147.46, QED 0.49
Compound (SMILES): O=c1cc(CN2CCN(Cc3ccccc3)CC2)c2ccc(OCc3cccc(Cl)c3)cc2o1
InChIKey: BFWBQVYSRBUWIF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 5790 nM (pChEMBL 5.239999771118164)
Descriptors: MW 474.99, ALogP 5.34, HBA 5, HBD 0, PSA 45.92, QED 0.34
Compound (SMILES): c1ccc2cc(OCCCN3CCN(c4ccncc4)CC3)ccc2c1
InChIKey: PNHJCOHIEQSSKV-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from Gialpha2/Gbeta1gamma2-coupled human H4R expressed in Sf9 cell membranes measured after 60 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 347.46, ALogP 3.83, HBA 4, HBD 0, PSA 28.6, QED 0.63
Compound (SMILES): CCOC(=O)CCCNc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: AJNMIBNOLBYBFA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human A1 receptor expressed in CHO cell membrane by radioligand binding assay
Measurement: Ki = 901 nM (pChEMBL 6.039999961853027)
Descriptors: MW 369.39, ALogP 2.03, HBA 10, HBD 1, PSA 112.37, QED 0.39
Compound (SMILES): CC(C)OCCCNC(=O)c1n[nH]c2ccc(-c3cccnc3)cc12
InChIKey: LALDSUXUZYVCSO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 9838 nM (pChEMBL 5.010000228881836)
Descriptors: MW 338.41, ALogP 3.17, HBA 4, HBD 2, PSA 79.9, QED 0.65
Compound (SMILES): CN(Cc1ccc(C(=O)NO)cc1)C(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: LQZVIKDHXXQPKJ-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant full length human HDAC11 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 374.26, ALogP 2.77, HBA 3, HBD 2, PSA 69.64, QED 0.28
Compound (SMILES): N#Cc1ccc(Nc2cc(Nc3ccc(O)cc3)nc(-c3ccccc3)n2)cc1
InChIKey: BMKFGAHHGQXNGF-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK-II cells assessed as potentiation of SN-38-induced cytotoxicity measured after 72 hrs by MTT assay
Measurement: EC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 379.42, ALogP 5.21, HBA 6, HBD 3, PSA 93.86, QED 0.41
Compound (SMILES): O=C(Nc1c[nH]nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
InChIKey: KHCFKCPXXJQHMH-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substrate incubated for 60 mins by Adapta assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 404.76, ALogP 3.63, HBA 6, HBD 2, PSA 97.2, QED 0.53
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#Cc3cnc([C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)[nH]3)c(Oc3ccccc3)c2)[nH]1)C(C)C.Cl.Cl
InChIKey: OHJVLBKGOHFCKV-BXKOMVMVSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 2a NS5A infected in Huh7 cells assessed as reduction in viral replication incubated 3 days and measured by bright Glo-luciferase reporter gene assay
Measurement: IC50 = 0.0126 nM (pChEMBL 10.899999618530273)
Descriptors: MW 836.95, ALogP 6.8, HBA 9, HBD 4, PSA 183.87, QED 0.1
Compound (SMILES): CNc1ncc2c(n1)N(C)CCN(c1cccc(-c3nnc(C)o3)c1)C2=O
InChIKey: BBMZMJUGZDHJCS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells assessed as reduction in ASP+ uptake incubated for 20 mins before ASP+ addition and measured after 90 mins by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.4, ALogP 1.97, HBA 8, HBD 1, PSA 100.28, QED 0.75
Compound (SMILES): Cc1cc(/C=C/c2cc3c4c(c2)CCCN4CCC3)cc(C)[n+]1CCNC(=O)CCc1cn(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: QVWPBMMSMXDEAC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M4 expressed in CHO-K9 cell membranes measured after 3 hrs by radioligand competition binding assay
Measurement: Ki = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 860.14, ALogP 8.22, HBA 7, HBD 2, PSA 106.69, QED 0.08
Compound (SMILES): CNC(=O)c1sc(N2CC3CC2(CNC(=O)c2c[nH]c4ncc(Cl)cc24)C3)nc1C(F)(F)F
InChIKey: JMSXCJHWSPPQRP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of His6/TEV fused-GST-tagged Flt3 (unknown origin) (H564 to S993 residues) using Axltide (CKKSRGDYMTMQJ-acid) peptide as substrate preincubated for 30 mins followed by substrate and ATP addition at Km concentration measured after 75 mins by RapidFire LC-MS analysis
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 498.92, ALogP 3.45, HBA 6, HBD 3, PSA 103.01, QED 0.5
Compound (SMILES): C/N=C(\C)c1c(O)c2ccccc2oc1=O
InChIKey: DFTZIWPBHSMDBV-NTUHNPAUSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 217.22, ALogP 1.94, HBA 4, HBD 1, PSA 62.8, QED 0.59
Compound (SMILES): COC(=O)CC[C@@H]1[C@H]2CCC[C@]1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIKey: NIGWAKMPTZHINX-DGWZTRNLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity at human MOR expressed in CHOK1 cells co-expressing beta-arrestin2 EFC assessed as beta-arrestin2 EFC recruitment measured after 90 mins by PathHunter assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 407.55, ALogP 4.7, HBA 4, HBD 1, PSA 49.77, QED 0.68
Compound (SMILES): Cc1c(C(=O)/C=C/Nc2cccc(S(N)(=O)=O)c2)sc2nc3ccccc3n12
InChIKey: TZFIMSYOLCBXAQ-MDZDMXLPSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 254.2 nM (pChEMBL 6.590000152587891)
Descriptors: MW 412.5, ALogP 3.31, HBA 7, HBD 2, PSA 106.56, QED 0.39
Compound (SMILES): O=C(Nc1ccc(CN2CCCC2)cc1)c1n[nH]c2ccc(-c3cnn(C4CC4)c3)cc12
InChIKey: UOVMYCSVDGDWRK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 426.52, ALogP 4.61, HBA 5, HBD 2, PSA 78.84, QED 0.47
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LHQONNLUWUCJOW-TZPCGENMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor (unknown origin) expressed in HEK293-A cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by competition PKA binding assay
Measurement: EC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 1117.33
Compound (SMILES): CC(=O)N1CCN([C@H]2CC[C@@H](Nc3ncnn4ccc(C(C)C)c34)CC2)CC1
InChIKey: FQBRQRVXPUQKLG-HDICACEKSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of GSG2 (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 384.53, ALogP 2.74, HBA 6, HBD 1, PSA 65.77, QED 0.88