lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H](C)NCCC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2
InChIKey: ZBRPBUKYJOIFCH-GFCCVEGCSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 415.59, ALogP 3.78, HBA 7, HBD 3, PSA 78.94, QED 0.55
Compound (SMILES): Cc1c(C(=O)N2CCN(CC(F)(F)F)CC2)cnn1-c1nc2cc[nH]c2c(=O)[nH]1
InChIKey: BSAFRKXOHDIQKH-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 409.37, ALogP 1.07, HBA 6, HBD 2, PSA 102.91, QED 0.67
Compound (SMILES): CCC(=O)N[C@@H](C)c1ccc(NC(=O)N2CC(c3cncc(N)c3)C2)cc1
InChIKey: WDRNIMRVWAQNQZ-ZDUSSCGKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using midazolam as substrate incubated for 40 to 130 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 367.45, ALogP 2.88, HBA 4, HBD 3, PSA 100.35, QED 0.76
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3n2)cc1Cl
InChIKey: BPLJKOTWOWBMOH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 472.97, ALogP 4.73, HBA 7, HBD 0, PSA 68.54, QED 0.55
Compound (SMILES): c1cc(-c2ccc(CN3CCOCC3)cc2)cc(-c2cn([C@H]3CN4CCC3CC4)nn2)c1
InChIKey: TWOMCAKWIFCNNE-SANMLTNESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 429.57, ALogP 3.71, HBA 6, HBD 0, PSA 46.42, QED 0.62
Compound (SMILES): Nc1ccc(CC[C@H]2C[C@@H](n3ccc4c(N)ncnc43)[C@H](O)[C@@H]2O)cn1
InChIKey: CKDKKHTYJFBKPI-ZCDTZLGTSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of full-length human N-terminal FLAG-tagged PRMT5/full length N-terminal His6-tagged MEP50 (unknown origin) expressed in baculovirus infected Sf9 insect cells assessed as reduction of S-adenosyl-L-homocysteine formation using human recombinant histone H2A (1 to 130 residues) as substrate after 1 hr in the presence of S-adenosyl-L-methionine by high throughput mass spectrometry
Measurement: IC50 = 5.01 nM (pChEMBL 8.300000190734863)
Descriptors: MW 354.41, ALogP 0.91, HBA 8, HBD 4, PSA 136.1, QED 0.55
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2cccc(F)c2)c1
InChIKey: UDUXAKYTHXSVSP-HXUWFJFHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 429.49, ALogP 3.34, HBA 4, HBD 3, PSA 98.74, QED 0.16
Compound (SMILES): O=C(CCN[C@@H]1C[C@H]2CNC[C@H]2C1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2
InChIKey: INQAXTCCLRTIIU-FICVDOATSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 468.65, ALogP 2.98, HBA 8, HBD 4, PSA 90.97, QED 0.44
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CN(CCCC3CCN(Cc4ccccc4)CC3)C(=O)/C=C/c3ccc(O)c(OC)c3)c2c1
InChIKey: XCEUHRXQIRAKKN-RVDMUPIBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase
Measurement: IC50 = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 638.81, ALogP 5.78, HBA 6, HBD 3, PSA 107.13, QED 0.14
Compound (SMILES): O=C(O)CO/N=C1\c2ccccc2-c2nc3ccccc3nc21
InChIKey: FYPYRKHDUUOAMZ-CAPFRKAQSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Binding affinity to human full-length JNK1 (M1 to Q384 residues) expressed in HEK293 cells measured after 1 hr by Kinomescan method
Measurement: Kd = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 305.29, ALogP 2.46, HBA 5, HBD 1, PSA 84.67, QED 0.59
Compound (SMILES): CN1C(=O)CC[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1I
InChIKey: KIVRPCQQDABUOC-JTQLQIEISA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Competitive displacement of [11C]GSK1482160 from human recombinant P2X7 receptor expressed in HEK293 cell membranes incubated for 30 mins by scintillation counting method based radioligand competitive binding assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 426.18, ALogP 2.55, HBA 2, HBD 1, PSA 49.41, QED 0.76
Compound (SMILES): CCOC(=O)c1ccc(-c2ccc(C[C@H](NC(=O)[C@H]3CC[C@H](CN)CC3)C(=O)Nc3ccc(-c4nn[nH]n4)cc3)cc2)c(C)n1
InChIKey: MVYPPJBYNQHFFT-HTLVZCCDSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin preincubated for 15 mins followed by MeOSuc-Ala-Phe-Lys-AMC substrate addition and measured after 30 mins by fluorescence method
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 610.72, ALogP 3.84, HBA 9, HBD 4, PSA 177.87, QED 0.18
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(N[C@H]3C[C@H]4CC[C@@H]3C4)ncnc21
InChIKey: PVJGDYDNVNCGBT-XSMNFLGNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]N6-R-phenylisopropyladenosine from human A1A adenosine receptor expressed in CHO cell membranes after 60 mins by scintillation proximity assay
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 379.85, ALogP 1.28, HBA 8, HBD 3, PSA 105.32, QED 0.69
Compound (SMILES): Cn1cc(-c2ccc(NC(=O)C3CN(C#N)CCO3)cc2)cn1
InChIKey: OMVBISOSIGJSTH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: USP30 Biochemical IC50 Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 311.35, ALogP 1.21, HBA 6, HBD 1, PSA 83.18, QED 0.86
Compound (SMILES): COc1c(C(=O)CCC2CCN(CC3CCCCC3)CC2)cc(Cl)c2c1ccn2Cc1ccccc1
InChIKey: BWHJWVZOPVYSAH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 min time interval for 10 mins by Ellman's method
Measurement: IC50 = 260.6 nM (pChEMBL 6.579999923706055)
Descriptors: MW 507.12, ALogP 7.61, HBA 4, HBD 0, PSA 34.47, QED 0.28
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(C)cc2Oc2ccc(C(=N)N)cc2)cc1
InChIKey: TYMDDLOQIKAPJO-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Agonist activity at human MrgprX1 expressed in HEK293 cells incubated for 2 mins by Fluo4AM dye based FLIPR assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 395.48, ALogP 4.18, HBA 4, HBD 3, PSA 105.27, QED 0.43
Compound (SMILES): COC[C@@H]1NC(=O)c2ccnn2CCCCCCCOC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)NC1=O
InChIKey: QHDWLKKONXAFRR-ZUHGBKBGSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotrypsin-like activity using Suc-Leu-Leu-Val-Tyr-AMC as substrate pretreated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 583.69, ALogP 1.18, HBA 9, HBD 3, PSA 153.18, QED 0.39
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O)C(C)C
InChIKey: CJLWXPSNKINPJW-SFIUMABJSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 627.14, ALogP 0.72, HBA 6, HBD 5, PSA 193.79, QED 0.22
Compound (SMILES): COc1ccc(-c2c(Nc3cnncn3)[nH]c3c(C4=CCCCC4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: USMLWOKNTIZKTJ-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 491.56, ALogP 5.25, HBA 8, HBD 2, PSA 110.09, QED 0.33
Compound (SMILES): C/C(C#N)=C\c1ccc(Cl)cc1Cl
InChIKey: XECICGUGWQAQAJ-QPJJXVBHSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Positive allosteric modulation of GABA-A alpha1beta3gamma2S receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as increase in GABA-induced chloride current after 15 mins at -70 mV holding potential by two-microelectrode voltage clamp method
Measurement: EC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 212.08, ALogP 3.92, HBA 1, HBD 0, PSA 23.79, QED 0.65
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCNC(=O)CCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSSCCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N2)C(=O)NCC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: JTYYTRAVGLFARZ-KOFKWYMHSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor low affinity site expressed in HEK293 cells coexpressing Rluc8-tagged Galphaq, N-terminal GFP-tagged Ggamma2 and Gbeta1 protein incubated for 2 mins in presence of TMH5-TAT peptide by Gq protein activation based BRET assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 2180.63
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(F)(F)C(=O)NC[C@@H](C)O)cc21
InChIKey: QYERLNZKIFHIFR-GOSISDBHSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 479.53, ALogP 3.93, HBA 5, HBD 3, PSA 87.38, QED 0.36
Compound (SMILES): Nc1ncc(-c2ccc(S(=O)(=O)NC3CCC3)cc2)cc1-c1ccc2c(c1)CCNC2=O
InChIKey: SYOUTVSKCAYFCB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 448.55, ALogP 3.11, HBA 5, HBD 3, PSA 114.18, QED 0.55
Compound (SMILES): CCN(c1ccc(-c2c(C)oc(C)c2C(=O)O)cc1NC(=O)Nc1ccc(F)cc1F)C1CCCCC1
InChIKey: NXJJMPDMGFIBLA-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 incubated for 24 hrs relative to control
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 511.57, ALogP 7.34, HBA 4, HBD 3, PSA 94.81, QED 0.31
Compound (SMILES): COc1ccc(-c2nn(-c3cccc(NC(=O)Nc4ccc(Cl)c(Cl)c4)c3)cc2-c2ccncc2)cc1Cl
InChIKey: HTFYKZLMQUWMBA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha using MBP as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 564.86, ALogP 8.21, HBA 5, HBD 2, PSA 81.07, QED 0.22
Compound (SMILES): Cc1cc(C(=O)NC[C@H](O)c2ccccc2)sc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: DWTFITNCBWXVTC-KRWDZBQOSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITSI-labelled BID binding to human MCl-1 (171 to 327 residues) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 518.97, ALogP 4.99, HBA 5, HBD 3, PSA 95.5, QED 0.41
Compound (SMILES): COC(=O)C(C)(C)S(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)c(Cl)c(C)cc3n2C)cc1
InChIKey: OQWUXXZXANQKOY-QGZVFWFLSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 1229 nM (pChEMBL 5.909999847412109)
Descriptors: MW 541.45, ALogP 3.98, HBA 7, HBD 2, PSA 114.7, QED 0.44
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CO[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O
InChIKey: GYHBPYVCJCPILA-HIDONCAJSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Displacement of [3H]-IP3 from IP3R1 in Wistar rat cerebellar membrane measured after 5 mins by liquid scintillation counting method
Measurement: Kd = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 434.12, ALogP -2.22, HBA 9, HBD 7, PSA 238.97, QED 0.2
Compound (SMILES): CCc1cc(NC(=O)c2ccc3c(c2)C[C@H](N(C)c2cncnc2)C3)cc(-n2cnc(C)c2)c1
InChIKey: SBGAHKXLTGCPRN-XMMPIXPASA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of GST-tagged recombinant human DDR1 (440 to 876 amino acids) expressed in baculovirus using fluorescein-poly GAT as substrate after 1 hr by FRET-based LanthaScreen Eu kinase binding assay
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 452.56, ALogP 4.39, HBA 6, HBD 1, PSA 75.94, QED 0.47
Compound (SMILES): CCN(CC)CCN1CCN(C(CN2CCC(N3CCCCC3)CC2)c2ccccc2)CC1
InChIKey: JUBHSUFPWFFAQG-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 455.74, ALogP 3.64, HBA 5, HBD 0, PSA 16.2, QED 0.53
Compound (SMILES): CC(C)c1ccc(NCC(O)CNc2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIKey: MEMDECAXUSXCIN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate after 10 mins measured for every mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 401.51, ALogP 5.5, HBA 5, HBD 3, PSA 70.32, QED 0.36
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc2c(c1)N(C)CCO2.N.N
InChIKey: YXIYHJQJCFLRJF-YDKOSVHVSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 807.85, ALogP 3.84, HBA 12, HBD 5, PSA 243.35, QED 0.04
Compound (SMILES): Cc1nc2sc(C(=O)NC[C@H](C)c3ccc(N4CC5CCC(C4)N5)c(F)c3)c(N)c2cc1F
InChIKey: HPKDXUMDAFPRKD-JQRITLKVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 471.58, ALogP 3.94, HBA 6, HBD 3, PSA 83.28, QED 0.53
Compound (SMILES): COc1ccc(-c2c(Nc3c[nH]cn3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: LCIPHYGABALFJG-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 474.52, ALogP 5.5, HBA 6, HBD 3, PSA 100.1, QED 0.3
Compound (SMILES): CCC/C=C/CNc1cc(=O)[nH]c(=O)[nH]1
InChIKey: RLPHIWZELLJULI-SNAWJCMRSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 measured after 6 hrs by scintillation counting method
Measurement: Ki = 37.4 nM (pChEMBL 7.429999828338623)
Descriptors: MW 209.25, ALogP 0.83, HBA 3, HBD 3, PSA 77.75, QED 0.63
Compound (SMILES): CC(C)C(=O)Nc1cccc(CCCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)c1
InChIKey: GGMXCQZROHWEQM-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenergic receptor expressed in HEK293 cells assessed as increase in cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 423.51, ALogP 3.08, HBA 5, HBD 5, PSA 114.45, QED 0.34
Compound (SMILES): Cc1cc2ncccc2cc1C(C)n1cnc2ncc(-c3cnn(C)c3)nc21
InChIKey: VGDRGIXONWUMIL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) assessed as decrease in phosphorylation of TK substrate-biotin peptide preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: EC50 = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 369.43, ALogP 3.69, HBA 7, HBD 0, PSA 74.31, QED 0.48
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4C5CNCC4C5)cc3)sc2n1
InChIKey: BIJXYCBTQPYHFW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 407.54, ALogP 2.71, HBA 6, HBD 3, PSA 83.28, QED 0.61
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N[C@H]4CC[C@@H](NCc5ccc(C)cc5)CC4)cc3n2)cc1Cl
InChIKey: MJRXPWKMFHGZMD-SZPZYZBQSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 38.8 nM (pChEMBL 7.409999847412109)
Descriptors: MW 505.06, ALogP 6.49, HBA 6, HBD 2, PSA 59.82, QED 0.29
Compound (SMILES): O=C1CC(O)(C(F)(F)F)c2c(C3CCN(c4ccc(-c5ccccc5)nn4)CC3)n[nH]c2N1
InChIKey: MXVATYOMTRNWMW-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 458.44, ALogP 3.34, HBA 6, HBD 3, PSA 107.03, QED 0.56
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(-n2cccc2)cc1.N.N
InChIKey: VXNZNRAYRPHMNT-ZAMYOOMVSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 722.73, ALogP 4.95, HBA 9, HBD 4, PSA 189.64, QED 0.03
Compound (SMILES): Cc1nc2cccc(-c3cc4c([nH]3)[C@@H](CCN)NC4=O)c2nc1NC(C)(C)C
InChIKey: YKRWZGXTOYQHJI-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant Pim-1 (unknown origin) assessed as reduction in phosphorylation of biotinylated-BAD peptide at Serine 112 residue preincubated for 30 mins followed by substrate addition for 1 hr by HTRF assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 378.48, ALogP 3.28, HBA 5, HBD 4, PSA 108.72, QED 0.56
Compound (SMILES): Cc1c(C(=O)N2CCC(C(F)(F)F)CC2)cnn1-c1nc2scnc2c(=O)[nH]1
InChIKey: FXIOMQBHBDOIQH-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 412.4, ALogP 2.29, HBA 7, HBD 1, PSA 96.77, QED 0.7
Compound (SMILES): CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CCC(C)C4)CC1
InChIKey: YKWLZYCRZDDCTC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of SMYD3 (unknown origin) using MAP3K2 peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by MTase Glo reagent based luminescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 429.95, ALogP 4.32, HBA 4, HBD 0, PSA 62.74, QED 0.73
Compound (SMILES): Cc1c(C(=O)N2CCC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: DXDJOOZOYDRUIQ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 298.31, ALogP 0.36, HBA 6, HBD 1, PSA 88.29, QED 0.74
Compound (SMILES): CC(C)Cn1cc(NC(=O)NC(c2cccs2)C(C)C)c2ccccc2c1=O
InChIKey: LVUGUQUVBQLHAK-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 397.54, ALogP 5.24, HBA 4, HBD 2, PSA 63.13, QED 0.6
Compound (SMILES): CC1OC2(CCN(CCc3ccccc3)CC2)CN(c2ccccc2)C1=O
InChIKey: RSVBTLSIVBWMNF-UHFFFAOYSA-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 364.49, ALogP 3.52, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): CC(C)(CN)c1cccc(-c2ccnc3[nH]ncc23)c1
InChIKey: VXUKFMMLVSLKTN-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant full length His tagged PKC theta expressed in baculovirus using ERMRPRKRQGSVRRRV peptide as substrate incubated for 60 mins in presence of [33P] gammaATP by microbeta liquid scintillation counter
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 266.35, ALogP 2.86, HBA 3, HBD 2, PSA 67.59, QED 0.77
Compound (SMILES): FC(F)(F)CC(c1cccs1)c1c(-c2ccccc2)[nH]c2cc(C(F)(F)F)ccc12
InChIKey: IQZZYPJQFWQMQQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulation of human CB1 receptor expressed in CHOK1 cells assessed as increase in CP55940-induced beta-arrestin recruitment preincubated for 30 mins followed by CP55940 addition and measured after 90 to 180 mins by PathHunter assay
Measurement: EC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 439.42, ALogP 8, HBA 1, HBD 1, PSA 15.79, QED 0.31
Compound (SMILES): Cn1c(N[C@@H]2C[C@H]3CCC[C@@H](C2)N3)nc2cc[nH]c2c1=O
InChIKey: YVISJQDBWVTOIL-JGPRNRPPSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of biotinylated peptide binding to human GST-tagged PCAF bromodomain expressed in Escherichia coli Rosetta (DE3) measured after 15 hrs by HTRF assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 287.37, ALogP 1.35, HBA 5, HBD 3, PSA 74.74, QED 0.78
Compound (SMILES): Nc1ncc(-c2ccc(S(=O)(=O)NC3CC3)cc2)cc1-c1ccc2c(c1)CCCNC2=O
InChIKey: ISRZLJLBRRFIHH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 448.55, ALogP 3.11, HBA 5, HBD 3, PSA 114.18, QED 0.55
Compound (SMILES): COC(=O)C1=C(CN2CC(F)(F)C[C@H]2C(=O)O)NC(c2nccs2)=N[C@@]1(C)c1ccc(F)cc1
InChIKey: ZUNJWALIUFZGCH-BTYIYWSLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using substrate preincubated for 10 mins followed by NADPH addition measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 494.5, ALogP 2.77, HBA 8, HBD 2, PSA 104.12, QED 0.6
Compound (SMILES): N#Cc1ncnn1C(=O)c1cc(=O)[nH]c2ccccc12
InChIKey: XXKVMXDKVFFSCX-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: Inhibition of recombinant APOBEC3G C321A mutant (unknown origin) expressed in HEK293 cells assessed as reduction in cytosine deaminase activity using 5'-6-FAM and 3'-TAMRA quench molecule tagged cytosine-containing single-stranded DNA substrate incubated for 2 hrs by fluorescence-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 265.23, ALogP 0.68, HBA 6, HBD 1, PSA 104.43, QED 0.7
Compound (SMILES): O=C(NO)c1cccc(OCc2ccc(-c3cccnc3)cc2)c1
InChIKey: YYJADUUAMGAVFV-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of human Huh7 cell derived acid sphingomyelinase using NBD-sphingomyelin as substrate after 30 mins by fluorescence based assay
Measurement: IC50 = 52300 nM (pChEMBL 4.28000020980835)
Descriptors: MW 320.35, ALogP 3.45, HBA 4, HBD 2, PSA 71.45, QED 0.56
Compound (SMILES): Cc1ncnc2c1ccn2[C@@H]1C[C@H](Oc2cc(C#N)cc3c2CNCC3)[C@@H](O)[C@H]1O
InChIKey: MXOQHJDBXHQRLS-BVOGOJNSSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 405.46, ALogP 1.37, HBA 8, HBD 3, PSA 116.22, QED 0.6
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1-c1ccc(C(=O)N(C)CCO)nc1
InChIKey: LJLQUGFLWVNZPQ-OAHLLOKOSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 554.57, ALogP 4.85, HBA 8, HBD 3, PSA 126.49, QED 0.26
Compound (SMILES): CN(C/C=C/c1ccc(-c2cccnc2)cc1)CCNS(=O)(=O)c1cccc2cnccc12
InChIKey: NVYBSSPXDBPSKK-SNAWJCMRSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST/His6-fused FLT3 ITD mutant (R571 to S993 residues) expressed in Sf9 insect cells assessed as residual activity using ULightTM-TK peptide as substrate incubated for 90 mins under dark condition by FRET assay
Measurement: IC50 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 458.59, ALogP 4.22, HBA 5, HBD 1, PSA 75.19, QED 0.41
Compound (SMILES): NCc1cc(=O)[nH]c2ccccc12
InChIKey: RDXKAGOGKMCTBH-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 174.2, ALogP 0.99, HBA 2, HBD 2, PSA 58.88, QED 0.68
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(CNC(C)=O)cc21
InChIKey: MYNWAKIQZGGDAR-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 399.49, ALogP 3.98, HBA 4, HBD 2, PSA 67.15, QED 0.52
Compound (SMILES): Nc1cc(C(F)F)c2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3)sc2n1
InChIKey: SRTMEUZKKHKITG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 446.53, ALogP 2.78, HBA 7, HBD 4, PSA 109.3, QED 0.46
Compound (SMILES): Cc1ccccc1S(=O)(=O)Nc1ccc2c3c(cccc13)C(=O)N2C
InChIKey: JIMYFVRKZCHRGL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of tetra-acetylated histone H4 peptide (1-21) from recombinant human N-terminal His-tagged BRD4 BD1 (44 to 170 residues) expressed in Escherichia coli incubated for 30 mins followed by further incubation with tetra-acetylated histone H4 peptide (1-21) for 30 mins by Alphascreen assay
Measurement: IC50 = 708.7 nM (pChEMBL 6.150000095367432)
Descriptors: MW 352.42, ALogP 3.54, HBA 3, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): N#Cc1c(N)nc(NCCO)c(C#N)c1-c1cccnc1
InChIKey: PBLMBFZMZGQHIP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human A2B expressed in CHO cells assessed as stimulation of cAMP production by alphascreen assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 280.29, ALogP 0.87, HBA 7, HBD 3, PSA 131.64, QED 0.76
Compound (SMILES): CCCC[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C)[C@@H](C)O
InChIKey: GQXZJFNVCYJOQO-LGNNFVNUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-His9 ghrelin from SNAP-tagged human GHSR expressed in HEK293T cells after 3 hrs by HTRF assay
Measurement: Ki = 6.45 nM (pChEMBL 8.1899995803833)
Descriptors: MW 974.18, ALogP -1.21, HBA 11, HBD 13, PSA 361.94, QED 0.02
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)S(=O)(=O)c1ccc(N)cc1
InChIKey: CTCFWYBYWOMZJT-PZQKQLSHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 862.23, ALogP 6.97, HBA 8, HBD 6, PSA 173.42, QED 0.1
Compound (SMILES): Nc1ncc(C(=O)C(F)(F)F)c(N2CC[C@H]2c2nn3ccc(Cl)c3c(=O)n2-c2ccccc2)n1
InChIKey: JBPFTIQLGQPNCK-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human full-length His-tagged PI3K p110gamma expressed in baculovirus expression system using PIP2 as substrate measured after 80 mins by transcreener fluorescence polarization assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 489.85, ALogP 3.21, HBA 9, HBD 1, PSA 111.41, QED 0.44
Compound (SMILES): O=c1ccc2c(C(O)CNCCCCc3ccccc3)ccc(O)c2[nH]1
InChIKey: XTSQXAZWPKNSEM-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenergic receptor expressed in HEK293 cells assessed as increase in cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 352.43, ALogP 2.88, HBA 4, HBD 4, PSA 85.35, QED 0.47
Compound (SMILES): Cc1c(S(=O)(=O)NCc2cccnc2)[nH]c2ccccc12
InChIKey: MQXSHWCJRVVWNW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP55940 induced beta arrestin recruitment preincubated for 30 mins followed by addition of CP55940 for 90 mins by chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 301.37, ALogP 2.35, HBA 3, HBD 2, PSA 74.85, QED 0.78
Compound (SMILES): COc1ccc(Cl)cc1NCC1C(c2ccc(S(N)(=O)=O)cc2)C1(C)C
InChIKey: LWWDCTBUJUEFDE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Positive allosteric modulatory activity at rat alpha7 nAChR expressed in GH4C1 cells assessed as potentiation of acetylcholine response at -70 mV holding potential preincubated for 30 secs followed by co-application with acetylcholine by manual patch clamp assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 394.92, ALogP 3.85, HBA 4, HBD 2, PSA 81.42, QED 0.78
Compound (SMILES): CN(c1cccc(CNc2nc(Nc3ccc(OCCOCCOCCOCCOCCC(=O)NCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O
InChIKey: QZQNVCJSORWNHR-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human recombinant FAK using poly[Glu:Tyr] (4:1) substrate in presence of 10 mM ATP and [gamma33P]-ATP
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 1015.03
Compound (SMILES): CC1(C)O[C@H]2[C@@H](O1)[C@@H](CNCCCCCCCn1c(-c3ccccc3)nc(-c3ccccc3)c1-c1ccccc1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIKey: FBOHJWWKNIZUBY-OJLGMGCESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in Swiss mouse brain using acetylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition and measured after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 651.85, ALogP 7.82, HBA 8, HBD 1, PSA 76, QED 0.15
Compound (SMILES): CCCCCCC(Sc1nc2ccc(NCc3ccc4ccccc4c3)cc2s1)C(=O)O
InChIKey: NSUMQLGBRFQKCQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Partial agonist activity at Gal4-fused PPARalpha LBD (unknown origin) expressed in HEK293T cells after 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 464.66, ALogP 7.58, HBA 5, HBD 2, PSA 62.22, QED 0.18
Compound (SMILES): COc1ccc(C(/C=C\CN2CCCC(C(=O)O)C2)(Cc2ccccc2)c2ccc(OC)cc2)cc1
InChIKey: ODWRKVSHVHKBSL-GXHLCREISA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of NO711 from mouse GAT1 expressed in stable HEK293 cell membranes preincubated for 10 mins followed by NO711 addition and measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: Ki = 41686.94 nM (pChEMBL 4.380000114440918)
Descriptors: MW 485.62, ALogP 5.59, HBA 4, HBD 1, PSA 59, QED 0.38
Compound (SMILES): Cn1ccc2ccc(-c3cnc4c(-c5csc(C(=O)NCC(F)(F)F)c5)cnn4c3)cc21
InChIKey: FJGCZPIXTJBNIZ-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of full-length recombinant human GST-tagged MARK3 expressed in baculovirus expression system using biotinylated-Cdc25C peptide substrate measured after 2 hrs by HTRF assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 455.47, ALogP 4.91, HBA 6, HBD 1, PSA 64.22, QED 0.42
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccncc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: UXCCVNRAVNHJHZ-YRCZKMHPSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Agonist activity at rat KISS1R
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 796.93, ALogP 0.87, HBA 8, HBD 11, PSA 277.21, QED 0.03
Compound (SMILES): CC(C)C[C@H](NC(=O)OC1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F
InChIKey: BYBDMHBXAJKOQB-DKIIUIKKSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant HGFA serine protease domain (unknown origin) using Boc-QLR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 706.29, ALogP 3.87, HBA 9, HBD 5, PSA 196.67, QED 0.07
Compound (SMILES): CC(Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1cc(F)ccc1Cl
InChIKey: VRPBEXXAJILOFI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant N-terminal hexahistidine tagged JAK1 JH1 catalytic domain (854 to 1154 residues) expressed in baculovirus infected Sf9 cells using Tyr6 peptide as substrate incubated for 30 secs under shaking condition measured after 1 hr by Z'-LYTE assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 415.9, ALogP 4.38, HBA 6, HBD 2, PSA 77.99, QED 0.65
Compound (SMILES): Cc1ccccc1-c1ccc(CCC(=O)N2CCCC2)cc1
InChIKey: BUKRTXLESQQFPE-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins HPLC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.41, ALogP 4.22, HBA 1, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)c1ccccc1-n1cnnn1
InChIKey: WSEGIMLMVFIYPB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 305.3, ALogP 1.79, HBA 6, HBD 2, PSA 101.38, QED 0.6
Compound (SMILES): CCc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Oc3ncnc4[nH]cc(-c5ccccc5)c34)cc1)c(C)n2C
InChIKey: YBEGSGXDKQDDOK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant AXL incubated for 1 to 1.5 hrs by FRET based Z'-Lyte kinase assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 529.6, ALogP 6.39, HBA 6, HBD 2, PSA 101.9, QED 0.26
Compound (SMILES): Cc1cnc(NC(=O)C(C)(C)CCOc2ccc(Cl)c(C)c2)s1
InChIKey: HTBYEQKGAMSAGA-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 352.89, ALogP 4.85, HBA 4, HBD 1, PSA 51.22, QED 0.81
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)N3CCc4ccc(S(=O)(=O)N5CCOCC5)cc4C3)c2C)n1
InChIKey: SVPDADLTOQURRI-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 498.57, ALogP 0.79, HBA 8, HBD 1, PSA 130.49, QED 0.56
Compound (SMILES): Oc1ccc(Cl)cc1-c1ccno1
InChIKey: AAJXJLYUWKMQNO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase (unknown origin)
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 195.6, ALogP 2.7, HBA 3, HBD 1, PSA 46.26, QED 0.76
Compound (SMILES): CNC(=O)c1ccc(-c2cnc3ncn(C(C)c4cc5cccnc5cc4C)c3n2)cc1F
InChIKey: CTPFEMKMUNMYFQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) assessed as decrease in phosphorylation of TK substrate-biotin peptide preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 440.48, ALogP 4.46, HBA 6, HBD 1, PSA 85.59, QED 0.45
Compound (SMILES): COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSCCCN[C@H](Cc1ccccc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)[C@@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
InChIKey: QLWRQKSXJVSFKN-USWSJUATSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]somatostatin from human SSTR2 expressed in CHO-K1 cell membranes after 240 mins
Measurement: Ki = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 1859.67
Compound (SMILES): NC(=S)c1cccc(-c2cn(CCCC(F)(F)F)c3cc(CN4CCNCC4)ccc23)c1
InChIKey: ODKVYOMGPUENGH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 460.57, ALogP 4.69, HBA 4, HBD 2, PSA 46.22, QED 0.5
Compound (SMILES): Oc1ccc(/C=N/c2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIKey: AIHSCPWWIKUELS-FYJGNVAPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate after 10 mins measured for every mins by Ellman's method
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 314.34, ALogP 4.95, HBA 4, HBD 1, PSA 58.62, QED 0.54
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(CO)C5CC[C@]43C)[C@H]2[C@@H]1O
InChIKey: CMZFNIMQBCBHEX-UXMVMDMOSA-N
Target: Synaptojanin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15056
Assay: Inhibition of C-Myc/DDK-tagged human recombinant SYNJ2 expressed in HEK293T cells assessed as reduction in 5'-phosphatase activity incubated for 8 mins using fluorescently-labeled PI(3,4)P2 probe and Tapp1 PH-domain as detector protein by fluorescence polarization competitive assay
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 666.85, ALogP 1.41, HBA 11, HBD 8, PSA 197.37, QED 0.16
Compound (SMILES): Clc1ccc(-c2nnc(/N=C/c3ccccc3)o2)cc1
InChIKey: VICSHGWDOANSMV-LICLKQGHSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by EIA method
Measurement: IC50 = 7540 nM (pChEMBL 5.119999885559082)
Descriptors: MW 283.72, ALogP 4.14, HBA 4, HBD 0, PSA 51.28, QED 0.68
Compound (SMILES): CC(C)n1nc(C#Cc2cccc3c(Oc4cccc(C(F)(F)F)c4)nccc23)c2c(N)ncnc21
InChIKey: DANHYYLBHQQMJR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant His-tagged BRAF V600E mutant (unknown origin) (444-723 residues) expressed in Escherichia coli BL21(DE3)-RIL using MEKK97R as substrate assessed as reduction in phosphorylation incubated for 20 mins by immunoblot assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 488.47, ALogP 5.75, HBA 7, HBD 1, PSA 91.74, QED 0.33
Compound (SMILES): C=CC(=O)NCc1ccc(-n2nc3c(=O)[nH]nc(N)c3c2-c2oc3ccc(C)cc3c2C)cc1
InChIKey: GXIHBWCRCZNSHX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using poly (Glu, Tyr)4:1 as substrate measured after 60 mins by ELISA
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 454.49, ALogP 3.52, HBA 7, HBD 3, PSA 131.83, QED 0.35
Compound (SMILES): COc1cc(/C=C/c2nc(NCCCN(C)C)c3ccccc3n2)cc(OC)c1OC
InChIKey: LMMBBPMUDZBYFC-VAWYXSNFSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 422.53, ALogP 4.19, HBA 7, HBD 1, PSA 68.74, QED 0.49